| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio and direct dynamics study on the hydrogen abstraction reaction C2H3
+HCHO
|
Zhang, Yue
|
|
2004
|
1-10 |
1-3 |
p. 51-56
6 p.
|
artikel
|
| 2 |
Ab initio and experimental study of the K-shell spectra of 2,5-dihydrofuran
|
Duflot, D.
|
|
2005
|
1-10 |
1-3 |
p. 67-75
9 p.
|
artikel
|
| 3 |
Ab initio calculation of entropy and heat capacity of gas-phase n-alkanes with hetero-elements O and S: Ethers/alcohols and sulfides/thiols
|
Vansteenkiste, P.
|
|
2006
|
1-10 |
1-3 |
p. 251-258
8 p.
|
artikel
|
| 4 |
Ab initio calculation of the intermolecular potential energy surface of (CO2)2 and first applications in simulations of fluid CO2
|
Welker, Marc
|
|
1996
|
1-10 |
1-3 |
p. 253-261
9 p.
|
artikel
|
| 5 |
Ab initio calculation of three-body interaction in the (H2)3 trimer
|
Wind, Peter
|
|
1996
|
1-10 |
1-3 |
p. 179-189
11 p.
|
artikel
|
| 6 |
Ab initio calculations and supersonic jet studies on the geometry of 4-dimethylaminobenzonitrile (DMABN) and related compounds in the ground and excited state
|
Lommatzsch, Uwe
|
|
1998
|
1-10 |
1-3 |
p. 35-57
23 p.
|
artikel
|
| 7 |
Ab initio calculations of electric field gradient for the B…HCl dimers: B=CO, HCN, H2O, H2S, C2H2, C2H4, NH3, PH3 and CH3CN
|
de Almeida, Wagner B.
|
|
1989
|
1-10 |
1-3 |
p. 143-156
14 p.
|
artikel
|
| 8 |
Ab initio calculations of the rovibrational states of He2N2+
|
Hughes, Jason M.
|
|
1996
|
1-10 |
1-3 |
p. 135-145
11 p.
|
artikel
|
| 9 |
Ab initio calculations on the group IV tetrafluoride radical cations
|
Beärda, R.A.
|
|
1989
|
1-10 |
1-3 |
p. 157-164
8 p.
|
artikel
|
| 10 |
Ab initio direct dynamics studies on the hydrogen abstraction reactions of CF2H2 and CF3H with F atom
|
Wang, Li
|
|
2008
|
1-10 |
1-3 |
p. 154-158
5 p.
|
artikel
|
| 11 |
Ab initio electronic and rovibrational structure of
MgH
2
2
+
|
Page, Alister J.
|
|
2008
|
1-10 |
1-3 |
p. 37-45
9 p.
|
artikel
|
| 12 |
Ab initio investigation of perovskite and post-perovskite CaPtO3
|
Matar, Samir F.
|
|
2008
|
1-10 |
1-3 |
p. 92-96
5 p.
|
artikel
|
| 13 |
Ab initio investigation of the magnetic states of Ca2MnO4 and Ca2MnO3.5
|
Matar, S.F.
|
|
2005
|
1-10 |
1-3 |
p. 231-238
8 p.
|
artikel
|
| 14 |
Ab initio investigation of the potential energy surfaces involved in the photophysics of s-trans-1,3-butadiene
|
Ostojić, Bojana
|
|
2001
|
1-10 |
1-3 |
p. 1-10
10 p.
|
artikel
|
| 15 |
Ab initio investigation of the structure and nonlinear optical properties of five-membered heterocycles containing sulfur
|
Spassova, Milena
|
|
2004
|
1-10 |
1-3 |
p. 29-36
8 p.
|
artikel
|
| 16 |
Ab initio investigations of lithium diffusion in single-walled carbon nanotubes
|
Garau, Carolina
|
|
2004
|
1-10 |
1-3 |
p. 85-91
7 p.
|
artikel
|
| 17 |
Ab initio molecular dynamics studies of the OH+D2
→HOD+D reaction: Direct classical trajectory calculations by MP2
|
Tian, Xiaofeng
|
|
2008
|
1-10 |
1-3 |
p. 142-147
6 p.
|
artikel
|
| 18 |
Ab initio molecular orbital and RRKM calculations of the thermal decomposition of CH2BrO radical
|
Drougas, Evangelos
|
|
2004
|
1-10 |
1-3 |
p. 233-238
6 p.
|
artikel
|
| 19 |
Ab initio molecular orbital study of ground and low-lying electronic states of NiCN
|
Hirano, Tsuneo
|
|
2008
|
1-10 |
1-3 |
p. 13-22
10 p.
|
artikel
|
| 20 |
Ab initio MP2 and DFT calculations of geometry and solution tautomerism of purine and some purine derivatives
|
Broo, Anders
|
|
1996
|
1-10 |
1-3 |
p. 147-161
15 p.
|
artikel
|
| 21 |
Ab initio potential energy surface, electric-dipole moment, polarizability tensor, and theoretical rovibrational spectra in the electronic ground state of
14
NH
3
+
|
Yurchenko, Sergei N.
|
|
2008
|
1-10 |
1-3 |
p. 146-159
14 p.
|
artikel
|
| 22 |
Ab initio quantum chemical study of the SN2 reaction, CH3F+H− → CH4+F−, in the gas phase
|
Havlas, Zdeněk
|
|
1988
|
1-10 |
1-3 |
p. 53-63
11 p.
|
artikel
|
| 23 |
Ab initio search for global minimum structures of neutral and anionic B4H4 clusters
|
Olson, Jared K.
|
|
2011
|
1-10 |
1-3 |
p. 1-5
5 p.
|
artikel
|
| 24 |
Ab initio studies of isomerization and dissociation reactions of peroxyacetyl nitrate (PAN)
|
Wei, Wen-Mei
|
|
2005
|
1-10 |
1-3 |
p. 241-259
19 p.
|
artikel
|
| 25 |
Ab initio study of Hg(1S0)⋯
H
2
(
1
Σ
g
+
)
van der Waals complex
|
Ilčin, Michal
|
|
2008
|
1-10 |
1-3 |
p. 32-36
5 p.
|
artikel
|
| 26 |
Ab initio study of NO2. VII. Ã 2B2←X̃ 2A1 nonadiabatic Franck–Condon absorption spectrum
1
Dedicated to Professor Sigrid D. Peyerimhoff, on the occasion of her 60th birthday.
1
|
Brandi, Raffaella
|
|
1997
|
1-10 |
1-3 |
p. 55-62
8 p.
|
artikel
|
| 27 |
Ab-initio study of optical response properties of nonstoichiometric lithium-hydride and sodium-fluoride clusters
|
Bonačić-Koutecký, V
|
|
1997
|
1-10 |
1-3 |
p. 173-187
15 p.
|
artikel
|
| 28 |
Ab initio study of the CD4
+Cl⇄CD3
+DCl equilibrium. Thermochemistry of the CD3 radical
|
Seetula, Jorma A.
|
|
2007
|
1-10 |
1-3 |
p. 184-190
7 p.
|
artikel
|
| 29 |
Ab initio study of the electronic singlet excited-state properties of tryptophan in the gas phase: The role of alanyl side-chain conformations
|
Gindensperger, E.
|
|
2010
|
1-10 |
1-3 |
p. 104-110
7 p.
|
artikel
|
| 30 |
Ab initio study of the LiH+ molecule, electronic interaction analysis and LiH UV photoelectron spectrum
|
Berriche, Hamid
|
|
1995
|
1-10 |
1-3 |
p. 119-131
13 p.
|
artikel
|
| 31 |
Ab initio study of the low-lying electronic states of the CaO molecule
|
Khalil, Hossain
|
|
2011
|
1-10 |
1-3 |
p. 50-55
6 p.
|
artikel
|
| 32 |
Ab initio study of the Renner–Teller effect in the
X
∼
2Π electronic state of the OHF− anion
|
Gómez-Carrasco, S.
|
|
2008
|
1-10 |
1-3 |
p. 81-88
8 p.
|
artikel
|
| 33 |
Ab initio study of the
X
2
Σ
+
and
A
2
Π
states of the SiO+ cation including the effect of core correlation
|
Cai, Z.-L.
|
|
1998
|
1-10 |
1-3 |
p. 59-68
10 p.
|
artikel
|
| 34 |
Ab initio study of unimolecular pyrolysis mechanisms of dithioformic acid
|
Xie, Xiaoguang
|
|
1996
|
1-10 |
1-3 |
p. 133-137
5 p.
|
artikel
|
| 35 |
Ab initio study of Xe
n
I− (n
=1–6) clusters
|
Li, Xinying
|
|
2006
|
1-10 |
1-3 |
p. 64-68
5 p.
|
artikel
|
| 36 |
Ab initio total energy calculations of the optical properties of the CdSnP2 ternary pnictide semiconductor
|
Chiker, F.
|
|
2004
|
1-10 |
1-3 |
p. 135-140
6 p.
|
artikel
|
| 37 |
Ab initio treatment of the Renner-Teller effect in tetra-atomic molecules undergoing large amplitude bending vibrations
1
Dedicated to Prof. Dr. S.D. Peyerimhoff on the occasion of her sixtieth birthday.
1
|
Perić, M.
|
|
1997
|
1-10 |
1-3 |
p. 63-76
14 p.
|
artikel
|
| 38 |
Absolute balmer line and NH(c 1Π→b 1Σ+, 0-0) vibrational band emission cross sections from NH3 molecules excited by electron impact
|
Kurepa, Jelena M.
|
|
1989
|
1-10 |
1-3 |
p. 409-417
|
artikel
|
| 39 |
Absorption and emission spectra of C6F5X+
(X = H, F, Cl, Br, and I) radical cation in perfluorohexane matrix
|
Oomori, T.
|
|
1993
|
1-10 |
1-3 |
p. 477-481
5 p.
|
artikel
|
| 40 |
Absorption and emission spectra of 1,8-naphthalimide fluorophores: A PCM-TD-DFT investigation
|
Jacquemin, Denis
|
|
2010
|
1-10 |
1-3 |
p. 61-66
6 p.
|
artikel
|
| 41 |
Absorption and emission spectroscopic characterisation of 8-amino-riboflavin
|
Tyagi, A.
|
|
2009
|
1-10 |
1-3 |
p. 19-30
12 p.
|
artikel
|
| 42 |
Absorption and emission spectroscopic characterisation of the LOV2-domain of phot from Chlamydomonas reinhardtii fused to a maltose binding protein
|
Holzer, W
|
|
2004
|
1-10 |
1-3 |
p. 105-118
14 p.
|
artikel
|
| 43 |
Absorption and emission spectroscopy of molecular trimers: Cyclic versus linear geometries
|
Seibt, Joachim
|
|
2008
|
1-10 |
1-3 |
p. 120-126
7 p.
|
artikel
|
| 44 |
Absorption and emission studies on pure and mixed J-aggregates of pseudoisocyanine
|
Fidder, Henk
|
|
2007
|
1-10 |
1-3 |
p. 158-168
11 p.
|
artikel
|
| 45 |
Absorption and fluorescence spectroscopic characterisation of the circadian blue-light photoreceptor cryptochrome from Drosophila melanogaster (dCry)
|
Shirdel, J.
|
|
2008
|
1-10 |
1-3 |
p. 35-47
13 p.
|
artikel
|
| 46 |
Absorption and magnetic circular dichroism (MCD) studies of 1,4,5,8-naphthalenetetracarboxy diimides in terms of CASSCF method and FC theory
|
Sterzel, Mariusz
|
|
2004
|
1-10 |
1-3 |
p. 93-105
13 p.
|
artikel
|
| 47 |
Absorption anisotropy studies of polymethine dyes
|
Lepkowicz, Richard S.
|
|
2004
|
1-10 |
1-3 |
p. 171-183
13 p.
|
artikel
|
| 48 |
Absorption cross section measurements of water vapor in the wavelength region 120 to 188 nm
|
Yoshino, K.
|
|
1996
|
1-10 |
1-3 |
p. 387-391
5 p.
|
artikel
|
| 49 |
Absorption spectra and electronic structures of Au
m
Ag
n
(m
+
n
=8) clusters
|
Zhao, Gao-feng
|
|
2007
|
1-10 |
1-3 |
p. 267-274
8 p.
|
artikel
|
| 50 |
Absorption spectra of the GFP chromophore in solution: comparison of theoretical and experimental results
|
Voityuk, Alexander A.
|
|
2001
|
1-10 |
1-3 |
p. 83-91
9 p.
|
artikel
|
| 51 |
Absorption spectroscopic investigation of rhodamine dye vapors
|
Weininger, H.
|
|
1989
|
1-10 |
1-3 |
p. 379-387
|
artikel
|
| 52 |
A CASSCF and CASPT2 study of the photochemistry of 1,1- and 1,2-difluoroethylenes
|
González-Vázquez, Jesús
|
|
2008
|
1-10 |
1-3 |
p. 287-295
9 p.
|
artikel
|
| 53 |
Access to vibrational population distributions via modelling of fluorescence spectra of small molecules
|
Gilch, Peter
|
|
2004
|
1-10 |
1-3 |
p. 251-257
7 p.
|
artikel
|
| 54 |
A CCSD(T) and ccCA study of mixed silicon hydrides and halides: Structures and thermochemistry
|
Prascher, Brian P.
|
|
2009
|
1-10 |
1-3 |
p. 1-13
13 p.
|
artikel
|
| 55 |
Accurate ab initio computation of thermochemical data for C3H
x
(
x
=
0
,
…
,
4
)
species
|
Aguilera-Iparraguirre, Jorge
|
|
2008
|
1-10 |
1-3 |
p. 56-68
13 p.
|
artikel
|
| 56 |
Accurate calculations of second-order electric and magnetic properties: Two ways of physically justified modifications of basis sets
|
Bolshakov, V.
|
|
2010
|
1-10 |
1-3 |
p. 67-71
5 p.
|
artikel
|
| 57 |
Accurate determination of molecular spectra and structure: Interplay between experiment and theory (in honor of Peter Botschwina)
|
Werner, H.-J.
|
|
2008
|
1-10 |
1-3 |
p. vii-viii
nvt p.
|
artikel
|
| 58 |
Accurate inelastic scattering factors for lithium to argon calculated from MR-SDCI wavefunctions
|
Meyer, Hermann
|
|
1995
|
1-10 |
1-3 |
p. 213-222
10 p.
|
artikel
|
| 59 |
Accurate magnetizabilities of the isoelectronic series BeH−, BH, and CH+. The MCSCF-GIAO approach
|
Ruud, Kenneth
|
|
1995
|
1-10 |
1-3 |
p. 157-169
13 p.
|
artikel
|
| 60 |
Acetylenic/cyanoacetylenic complexes: simulation of the Titan’s atmosphere chemistry
|
Guennoun, Z.
|
|
2004
|
1-10 |
1-3 |
p. 143-151
9 p.
|
artikel
|
| 61 |
Achieving the laboratory control of quantum dynamics phenomena using nonlinear functional maps
|
Geremia, JM
|
|
2001
|
1-10 |
1-3 |
p. 209-222
14 p.
|
artikel
|
| 62 |
A combined experimental and theoretical study of the unimolecular elimination kinetics of 2-alkoxypropionic acids in the gas phase
|
Rotinov, Alexandra
|
|
1999
|
1-10 |
1-3 |
p. 1-12
12 p.
|
artikel
|
| 63 |
A combined experimental and theoretical study on the photochromism of aromatic anils
|
Mitra, Sivaprasad
|
|
1999
|
1-10 |
1-3 |
p. 463-475
13 p.
|
artikel
|
| 64 |
A combined variational and perturbational study on the vibrational spectrum of P2F4
|
Rauhut, Guntram
|
|
2008
|
1-10 |
1-3 |
p. 160-166
7 p.
|
artikel
|
| 65 |
A compact formulation for multi-component transport coefficients in gas mixtures
|
Ern, A.
|
|
2005
|
1-10 |
1-3 |
p. 311-319
9 p.
|
artikel
|
| 66 |
A comparative study of MP2, B3LYP, RHF and SCC-DFTB force fields in predicting the vibrational spectra of N-acetyl-L-alanine-N'-methyl amide: VA and VCD spectra
|
Bohr, H.G.
|
|
1999
|
1-10 |
1-3 |
p. 13-36
24 p.
|
artikel
|
| 67 |
A comparative study of the electronic structure of α-MnS (alabandite) calculated at the Hartree-Fock and Density Functional levels of theory
|
Tappero, Rémy
|
|
1998
|
1-10 |
1-3 |
p. 97-105
9 p.
|
artikel
|
| 68 |
A comparison between experimental, quantum and quasiclassical properties for the
N(4
S) + O
2 (X
3Σ
g
) → NO (X
2Π) + O(3
P) reaction
|
Gilibert, Miquel
|
|
1995
|
1-10 |
1-3 |
p. 1-15
15 p.
|
artikel
|
| 69 |
A comparison of the charge transfer and collisional activation processes in collisions between keV He+ and CO2
|
Lin, Yawei
|
|
2010
|
1-10 |
1-3 |
p. 103-109
7 p.
|
artikel
|
| 70 |
A comparison of the stereodynamics between the reactions H+HH(D, T) and the reactions H−
+HH(D, T)
|
Li, Wenliang
|
|
2008
|
1-10 |
1-3 |
p. 97-102
6 p.
|
artikel
|
| 71 |
A computational investigation on Ge
n
Cl− and Ge
n
Cl (n
=1–6) clusters by density functional methods
|
Han, Ju-Guang
|
|
2004
|
1-10 |
1-3 |
p. 253-258
6 p.
|
artikel
|
| 72 |
A computational study of radiationless deactivation mechanisms of furan
|
Stenrup, M.
|
|
2011
|
1-10 |
1-3 |
p. 6-12
7 p.
|
artikel
|
| 73 |
A contribution to non-equilibrium chemical kinetics. III. Some high-energy strongly non-equilibrium processes in solids and liquids
|
Temkin, A.Ya.
|
|
1989
|
1-10 |
1-3 |
p. 221-237
17 p.
|
artikel
|
| 74 |
A contribution to the rotational spectrum, structure, and dynamics of the benzonitrile–water complex in the S0 electronic state
|
Storm, V.
|
|
1998
|
1-10 |
1-3 |
p. 109-120
|
artikel
|
| 75 |
A contribution to the structure determination of Ar–thiophene: the electric dipole moment
|
Spoerel, Ute
|
|
1998
|
1-10 |
1-3 |
p. 199-206
|
artikel
|
| 76 |
A critical analysis of the two-dimensional atom ellipsoid model to study rotational collisions
|
Belchior, J.C.
|
|
1996
|
1-10 |
1-3 |
p. 303-311
9 p.
|
artikel
|
| 77 |
A cryosolution FTIR and ab initio study of the blue shifting C–H···F hydrogen bonded complexes F2ClCH·FCD3 and Cl2FCH·FCD3
|
Rutkowski, Konstantin S.
|
|
2008
|
1-10 |
1-3 |
p. 71-79
9 p.
|
artikel
|
| 78 |
A Davidson technique for the computation of dispersion constants: Full CI results for Be and LiH
|
Bendazzoli, Gian Luigi
|
|
2004
|
1-10 |
1-3 |
p. 153-161
9 p.
|
artikel
|
| 79 |
Adducts of aromatic molecules with rare gases: rotational spectrum of pyrazole–argon
|
Caminati, Walther
|
|
1998
|
1-10 |
1-3 |
p. 223-227
|
artikel
|
| 80 |
A density functional study of backbone structures of polydiacetylene: destabilization of butatriene structure
|
Katagiri, Hideki
|
|
2004
|
1-10 |
1-3 |
p. 191-200
10 p.
|
artikel
|
| 81 |
A density functional study of EPR hyperfine coupling of vanadocene(IV) complexes
|
Honzíček, Jan
|
|
2004
|
1-10 |
1-3 |
p. 291-298
8 p.
|
artikel
|
| 82 |
A density functional study on adsorption and dissociation of O2 on Ir(100) surface
|
Erikat, I.A.
|
|
2011
|
1-10 |
1-3 |
p. 35-40
6 p.
|
artikel
|
| 83 |
A density functional study on iodine dioxide–water complexes
|
Wang, Weigang
|
|
2006
|
1-10 |
1-3 |
p. 165-172
8 p.
|
artikel
|
| 84 |
A density functional theory study on the molecular mechanism of the cycloaddition between (E)-methyl cinnamate and cyclopentadiene
|
Alves, C.N.
|
|
2004
|
1-10 |
1-3 |
p. 35-41
7 p.
|
artikel
|
| 85 |
A detailed SACM study of the H+NO→HNO reaction based on a realistic potential energy surface
|
Cobos, C.J.
|
|
1993
|
1-10 |
1-3 |
p. 329-340
12 p.
|
artikel
|
| 86 |
A DFT study of asymmetric meso-substituted porphyrins and their zinc complexes
|
Cramariuc, Oana
|
|
2004
|
1-10 |
1-3 |
p. 13-26
14 p.
|
artikel
|
| 87 |
A DFT study of the heterofullerenes Sc3N@C79B, Sc3N@C79N, and Sc3N@C78BN
|
Hou, Jin Qiang
|
|
2007
|
1-10 |
1-3 |
p. 29-35
7 p.
|
artikel
|
| 88 |
A DFT/TDDFT study of the structural and spectroscopic properties of Al(III) complexes with 4-nitrocatechol in acidic aqueous solution
|
Cornard, Jean-Paul
|
|
2007
|
1-10 |
1-3 |
p. 273-282
10 p.
|
artikel
|
| 89 |
Adiabatically corrected quasiclassical model for the vibrational predissociation of van der Waals complexes
|
Karni, Y.
|
|
1995
|
1-10 |
1-3 |
p. 235-246
12 p.
|
artikel
|
| 90 |
A diffusive model for interpreting solvation dynamics in isotropic and ordered liquid phases
|
Polimeno, Antonino
|
|
1998
|
1-10 |
1-3 |
p. 313-331
19 p.
|
artikel
|
| 91 |
Adsorption of selenium atoms at the Si(111)-7×7 surface: A combination of scanning tunnelling microscopy and density functional theory studies
|
Wu, S.Q.
|
|
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| 188 |
An optically detected magnetic resonance study of Mn4+ in Cs2GeF6 and K2GeF6
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Lifshitz, E.
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1988
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p. 297-304
8 p.
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| 189 |
A note on l-type doubling constants in linear triatomic molecules ClHCl−: A molecular anion with an unusual q
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Sebald, Peter
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2008
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p. 77-80
4 p.
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| 190 |
A novel VU-MRCC formalism for the simultaneous treatment of strong relaxation and correlation effects with applications to electron affinity of neutral radicals
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Jana, Debasis
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2006
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p. 290-306
17 p.
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| 191 |
A perturbation theory treatment of oscillating magnetic fields in the radical pair mechanism (Chemical Physics 182 (1994) 1–18)
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Canfield, J.M.
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1995
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1-3 |
p. 347-
1 p.
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artikel
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| 192 |
A perturbation treatment of oscillating magnetic fields in the radical pair mechanism using the Liouville equation
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Canfield, J.M.
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1995
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p. 59-69
11 p.
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| 193 |
A photoionization mass spectrometric and threshold photoelectron-photoion coincidence study of vinylbromide (C2H3Br) in the vacuum ultraviolet range of 6–21eV
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Hoxha, A.
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2011
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p. 99-108
10 p.
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A planar rotor model for cholestane spin label motion in phospholipid multibilayers with high order
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Dammers, A.J.
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1988
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p. 149-160
12 p.
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| 195 |
Application of coincidence Doppler broadening spectroscopy to polypropylene and polyethylene: taking into account the positronium formation
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Djourelov, N
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2004
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6 p.
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Application of coincidence Doppler broadening spectroscopy to simple hydrocarbons
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Djourelov, N.
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2004
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p. 183-187
5 p.
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Application of the correlation-crystal-field delta-function model in analyses of Pr3+(4f2) energy-level structures in crystalline hosts
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Burdick, Gary W.
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1998
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p. 81-101
21 p.
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artikel
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| 198 |
Application of the polyconjugated main chain polymer DPOP-PPV for ultrafast all-optical switching in a nonlinear directional coupler
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Gabler, Th.
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1999
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1-10 |
1-3 |
p. 507-516
10 p.
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artikel
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| 199 |
Applications of ultrashort shaped pulses in microscopy and for controlling chemical reactions
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Lozovoy, Vadim V.
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2008
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p. 118-124
7 p.
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| 200 |
Applying the vibronic coupling model Hamiltonian to the photoelectron spectrum of cyclobutadiene
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Saddique, S.
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2006
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p. 99-108
10 p.
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| 201 |
Approximate calculation of anharmonic densities of vibrational states for very large molecules
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Schmatz, Stefan
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2008
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p. 198-211
14 p.
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| 202 |
Approximate switching algorithms for trajectory surface hopping
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Fabiano, E.
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2008
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6 p.
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| 203 |
A predictive MD-Nernst–Planck model for transport in alpha-hemolysin: Modeling anisotropic ion currents
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O’Keeffe, James
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2007
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8 p.
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A priori identification of configurational deadwood
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Bytautas, Laimutis
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2009
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12 p.
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| 205 |
A proposal for avoiding overestimation in the counterpoise basis set superposition error. Application to diatomic van der Waals systems
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del Valle, F.J.Olivares
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1988
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8 p.
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artikel
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| 206 |
A proposal for the theoretical treatment of multi-electronic-state molecular dynamics: Hemiquantal dynamics with the whole dim basis (HWD). A test on the evolution of excited Ar3
+ cluster ions
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Amarouche, M.
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1989
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1-10 |
1-3 |
p. 145-157
|
artikel
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| 207 |
A proposed experiment to measure the parity-violating energy difference between enantiomers from the optical rotation of chiral ammonia-like “cat” molecules
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MacDermott, A.J.
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2004
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p. 55-68
14 p.
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| 208 |
A QM/MM simulation method applied to the solution of Li+ in liquid ammonia
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Kerdcharoen, Teerakiat
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1996
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p. 313-323
11 p.
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artikel
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| 209 |
A quantum chemical study for the multichannel reaction PH2
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Pimentel, André S.
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2007
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p. 85-89
5 p.
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artikel
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| 210 |
A quantum chemical study on the formation of phosphorus mononitride
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Viana, Rommel B.
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2009
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p. 49-58
10 p.
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artikel
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| 211 |
A quantum-classical treatment of non-adiabatic transitions
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Puzari, Panchanan
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2004
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p. 305-323
19 p.
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| 212 |
A quantum mechanical flux correlation approach to steady-state transport rates in molecular junctions
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Caspary Toroker, Maytal
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8 p.
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| 213 |
A quantum theoretical study of reactions of methyldiazonium ion with DNA base pairs
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Shukla, P.K.
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2011
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p. 31-37
7 p.
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| 214 |
A quasiclassical trajectory study of the effect of the initial rovibrational level and relative translational energy of reactants on the dynamics of the N(4Su) + O2(X 3∑−
g) → NO(X 2Π) + O(3Pg) atmospheric reaction on the 2A′ ground potential energy surface
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Gilibert, Miquel
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1993
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p. 287-303
17 p.
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artikel
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| 215 |
Aqueous bimolecular proton transfer in acid–base neutralization
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Mohammed, Omar F.
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2007
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p. 240-257
18 p.
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| 216 |
Aqueous solvent effects on structure and lowest electronic transition of methylene peroxide in an explicit solvent model
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Hermida-Ramón, Jose Manuel
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2009
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p. 118-125
8 p.
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| 217 |
A Raman study of the disorder induced by polymer chains in mixed monomer-polymer crystals of the diacetylene pTS-D
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Longeville, S.
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1995
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p. 371-379
9 p.
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| 218 |
A Randomized Central Limit Theorem
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Eliazar, Iddo
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2010
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p. 290-293
4 p.
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| 219 |
Are hydrogen bonds responsible for glycine conformational preferences?
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Cormanich, Rodrigo A.
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2011
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p. 85-91
7 p.
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| 220 |
A relativistic density functional study of Si
n
(n
=7–13) clusters with rare earth ytterbium impurity
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Zhao, Run-Ning
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2010
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1-10 |
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p. 89-95
7 p.
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| 221 |
A 2+1 REMPI study of the E-X transition in CO. Indirect predissociations in the E 1Π state
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Baker, J.
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1993
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1-10 |
1-3 |
p. 569-579
11 p.
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| 222 |
Are there geometric isomers of the van der Waals dimers ArOCS and ArSO2?
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Bone, Richard G.A.
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|
1993
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1-10 |
1-3 |
p. 255-277
23 p.
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artikel
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| 223 |
Are water simulation models consistent with steady-state and ultrafast vibrational spectroscopy experiments?
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Schmidt, J.R.
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2007
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1-10 |
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p. 143-157
15 p.
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artikel
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| 224 |
A role for molecular compression in the post-translational formation of the Green Fluorescent Protein chromophore
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Terranova, U.
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2010
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p. 76-83
8 p.
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| 225 |
A semiclassical study of dissociation dynamics in He + H2 collisions
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Sakimoto, Kazuhiro
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1998
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p. 123-132
10 p.
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artikel
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| 226 |
A short-range gradient-corrected spin density functional in combination with long-range coupled-cluster methods: Application to alkali-metal rare-gas dimers
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Goll, Erich
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2006
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p. 276-282
7 p.
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artikel
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| 227 |
A simple model for the size and shape dependent Curie temperature of freestanding Ni and Fe nanoparticles based on the average coordination number and atomic cohesive energy
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Delavari H., H.
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2011
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1-3 |
p. 1-5
5 p.
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artikel
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| 228 |
A simple theoretical approach of charge transfer processes in collisions of atomic ions with polar targets
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Khoma, M.V.
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2008
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p. 142-146
5 p.
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artikel
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| 229 |
A smooth truncation for polarizable water
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Palmer, Bruce J.
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1994
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p. 163-169
7 p.
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artikel
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| 230 |
Assessing solvent effects on the singlet excited state lifetime of uracil derivatives: A femtosecond fluorescence upconversion study in alcohols and D2O
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Gustavsson, Thomas
|
|
2008
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1-10 |
1-3 |
p. 186-192
7 p.
|
artikel
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| 231 |
Assessment of quantum chemical methods and basis sets for excitation energy transfer
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Fink, Reinhold F.
|
|
2008
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1-3 |
p. 275-285
11 p.
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artikel
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| 232 |
A stochastic optimization method based technique for finding out reaction paths in noble gas clusters perturbed by alkali metal ions
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Biring, Shyamal Kumar
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|
2010
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1-3 |
p. 46-53
8 p.
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artikel
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| 233 |
A study of carrier generation mechanism in benzimidazole perylene/tetraphenyldiamine thin film structures
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Popovic, Zoran D.
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|
1988
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1-10 |
1-3 |
p. 451-457
7 p.
|
artikel
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| 234 |
A study of the carbon-halogen bond breaking in tert-butyl halides by the PM3 quantum chemical method
|
Tikhomirov, V.A.
|
|
1995
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1-10 |
1-3 |
p. 25-30
6 p.
|
artikel
|
| 235 |
A study of the geometrical phase effect on scattering processes: Validity of the extended-Longuet–Higgins formalism for a four-fold Jahn–Teller type model system
|
Sarkar, B.
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|
2011
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1-10 |
1-3 |
p. 81-87
7 p.
|
artikel
|
| 236 |
A study of the glass transition of polypropylene surfaces by sum-frequency vibrational spectroscopy and scanning force microscopy
|
Gracias, D.H.
|
|
1999
|
1-10 |
1-3 |
p. 277-284
8 p.
|
artikel
|
| 237 |
A study of the photoionisation dynamics of the cyanogen halides
|
Holland, D.M.P
|
|
2004
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1-10 |
1-3 |
p. 55-73
19 p.
|
artikel
|
| 238 |
A study of the spectroscopic and thermodynamic properties of furan by means of photoabsorption, photoelectron and photoion spectroscopy
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Rennie, E.E
|
|
1998
|
1-10 |
1-3 |
p. 365-385
21 p.
|
artikel
|
| 239 |
A study of the valence shell electronic structure of the 5-halouracils
|
Holland, D.M.P.
|
|
2008
|
1-10 |
1-3 |
p. 205-216
12 p.
|
artikel
|
| 240 |
A study of the valence shell electronic structure of uracil and the methyluracils
|
Holland, D.M.P.
|
|
2008
|
1-10 |
1-3 |
p. 47-58
12 p.
|
artikel
|
| 241 |
A study of the valence shell photoionisation yields of the cyanogen halides
|
Holland, D.M.P.
|
|
2004
|
1-10 |
1-3 |
p. 75-84
10 p.
|
artikel
|
| 242 |
A study of the valence shell spectroscopic and thermodynamic properties of thiophene by photoabsorption and photoion spectroscopy
|
Rennie, E.E.
|
|
2004
|
1-10 |
1-3 |
p. 295-308
14 p.
|
artikel
|
| 243 |
Asymmetric rotor-like probes to polarized fluorescence study of the macroscopically oriented uniaxial media: Model parameters recognition
|
Buczkowski, M.
|
|
2008
|
1-10 |
1-3 |
p. 129-135
7 p.
|
artikel
|
| 244 |
A temperature-dependent Hartree approach for excess proton transport in hydrogen-bonded chains
|
Cukier, R.I.
|
|
2004
|
1-10 |
1-3 |
p. 197-211
15 p.
|
artikel
|
| 245 |
A test of the semiclassical Wigner method for the reaction F + H2 → H + HF
|
Azriel, V.M.
|
|
1995
|
1-10 |
1-3 |
p. 243-258
16 p.
|
artikel
|
| 246 |
A theoretical analysis of zero-field splitting parameters of Cr3+ in ammonium lithium sulphate
|
Kripal, Ram
|
|
2010
|
1-10 |
1-3 |
p. 6-9
4 p.
|
artikel
|
| 247 |
A theoretical and experimental study of the near edge X-ray absorption fine structure (NEXAFS) and X-ray photoelectron spectra (XPS) of nucleobases: Thymine and adenine
|
Plekan, O.
|
|
2008
|
1-10 |
1-3 |
p. 360-375
16 p.
|
artikel
|
| 248 |
A theoretical calculation of the absorption spectrum of CH2
+
|
Osmann, Gerald
|
|
1997
|
1-10 |
1-3 |
p. 33-54
22 p.
|
artikel
|
| 249 |
A theoretical description of the ion BeC+ and the photoelectron spectrum of BeC
|
Carlos Borin, Antonio
|
|
1994
|
1-10 |
1-3 |
p. 59-66
8 p.
|
artikel
|
| 250 |
A theoretical investigation of gas phase NO3 initiated nitration of p-cresol
|
Jessen, Carina Ebbesen
|
|
2011
|
1-10 |
1-3 |
p. 39-46
8 p.
|
artikel
|
| 251 |
A theoretical investigation on the HCCS radical and its ions
|
Puzzarini, Cristina
|
|
2008
|
1-10 |
1-3 |
p. 45-52
8 p.
|
artikel
|
| 252 |
A theoretical study of diazirine (H2CN2), diazirinyl radical (HCN2) and their related cations
(
H
2
CN
2
+
,
HCN
2
+
)
: molecular structure, energetics and ionization potential
|
Puzzarini, Cristina
|
|
2004
|
1-10 |
1-3 |
p. 131-141
11 p.
|
artikel
|
| 253 |
A theoretical study of electronic spectra in the linear cationic chains NC2
n
+1N+ (n=
1–6)
|
Zhao, Yuan
|
|
2011
|
1-10 |
1-3 |
p. 23-28
6 p.
|
artikel
|
| 254 |
A theoretical study of the dynamics of the Al+H2O reaction in the gas-phase
|
Álvarez-Barcia, Sonia
|
|
2011
|
1-10 |
1-3 |
p. 92-97
6 p.
|
artikel
|
| 255 |
A theoretical study of the electronic structure of the Co2O2 molecule
|
Staemmler, V.
|
|
2008
|
1-10 |
1-3 |
p. 83-90
8 p.
|
artikel
|
| 256 |
A theoretical study of the excited electronic states of the SiCN system
|
Flores, J.R.
|
|
2005
|
1-10 |
1-3 |
p. 303-310
8 p.
|
artikel
|
| 257 |
A theoretical study of the reaction of hypochlorous acid with the bromite ion
|
Guha, S
|
|
2001
|
1-10 |
1-3 |
p. 179-187
9 p.
|
artikel
|
| 258 |
A theoretical study of the role of the hydrogen bond on core ionization of the water dimer
|
Felicı́ssimo, V.C.
|
|
2005
|
1-10 |
1-3 |
p. 311-318
8 p.
|
artikel
|
| 259 |
A theoretical study of the spectroscopic properties of the ground and first excited electronic state of HS2
|
Peterson, Kirk A.
|
|
2008
|
1-10 |
1-3 |
p. 34-44
11 p.
|
artikel
|
| 260 |
A theoretical study on clusters of benzoic acid–water in benzene solutions
|
Sagarik, Kritsana
|
|
2004
|
1-10 |
1-3 |
p. 1-12
12 p.
|
artikel
|
| 261 |
A theoretical study on electron donor–acceptor complexes of Et2O, Et2S and Me3N with interhalogens, I–X (X=Cl and Br)
|
Ananthavel, S.P.
|
|
2001
|
1-10 |
1-3 |
p. 49-57
9 p.
|
artikel
|
| 262 |
A theoretical study on structural and electronic properties of Zr-doped B clusters: ZrB
n
(n
=1–12)
|
Yao, Jian-Gang
|
|
2008
|
1-10 |
1-3 |
p. 1-6
6 p.
|
artikel
|
| 263 |
A theoretical study on the dissociation of Cl2 on MgO(001) surface: Prompted by silver atoms supported on surface
|
Li, Yi
|
|
2006
|
1-10 |
1-3 |
p. 236-242
7 p.
|
artikel
|
| 264 |
A theoretical study on the ionic states, with analysis of vibrational levels of the photoelectron spectrum, of formic acid (CH2O2 and CD2O2)
|
Takeshita, Kouichi
|
|
1995
|
1-10 |
1-3 |
p. 117-127
11 p.
|
artikel
|
| 265 |
A theoretical study on the XeF2 molecule
|
Haiduke, Roberto Luiz Andrade
|
|
2008
|
1-10 |
1-3 |
p. 89-96
8 p.
|
artikel
|
| 266 |
A theory of molecular transistor based on the two-center electrochemical bridged tunneling contact
|
Medvedev, Igor G.
|
|
2011
|
1-10 |
1-3 |
p. 56-67
12 p.
|
artikel
|
| 267 |
A thermodynamic study of the amphiphilic phenothiazine drug thioridazine hydrochloride in water/ethanol solvent
|
Cheema, Mohammad Arif
|
|
2006
|
1-10 |
1-3 |
p. 243-250
8 p.
|
artikel
|
| 268 |
Atomic orbital-based cubic response theory for one-, two-, and four-component relativistic self-consistent field models
|
Bast, Radovan
|
|
2009
|
1-10 |
1-3 |
p. 177-186
10 p.
|
artikel
|
| 269 |
Atomization energies from coupled-cluster calculations augmented with explicitly-correlated perturbation theory
|
Klopper, Wim
|
|
2009
|
1-10 |
1-3 |
p. 14-24
11 p.
|
artikel
|
| 270 |
Attosecond control of the dissociative ionization via electron localization: A comparison between
D
2
and CO
|
von den Hoff, P.
|
|
2009
|
1-10 |
1-3 |
p. 139-147
9 p.
|
artikel
|
| 271 |
Attosecond dynamics of nuclear wavepackets induced by neutron Compton scattering
|
Ambrosek, D.
|
|
2004
|
1-10 |
1-3 |
p. 229-241
13 p.
|
artikel
|
| 272 |
Attosecond molecular dynamics
|
Bandrauk, André D.
|
|
2009
|
1-10 |
1-3 |
p. 1-
1 p.
|
artikel
|
| 273 |
Attosecond time-scale feedback control of coherent X-ray generation
|
Bartels, Randy
|
|
2001
|
1-10 |
1-3 |
p. 277-289
13 p.
|
artikel
|
| 274 |
Auger recombination dynamics in
Hg
13
-
clusters
|
Griffin, Graham B.
|
|
2008
|
1-10 |
1-3 |
p. 69-74
6 p.
|
artikel
|
| 275 |
A uniqueness-theorem for “linear” thermal baths
|
Reimann, Peter
|
|
2001
|
1-10 |
1-3 |
p. 337-346
10 p.
|
artikel
|
| 276 |
Author index
|
|
|
2001
|
1-10 |
1-3 |
p. 355-357
3 p.
|
artikel
|
| 277 |
Author index
|
|
|
2001
|
1-10 |
1-3 |
p. 291-293
3 p.
|
artikel
|
| 278 |
Author Index
|
|
|
2001
|
1-10 |
1-3 |
p. 447-450
4 p.
|
artikel
|
| 279 |
Author index
|
|
|
2004
|
1-10 |
1-3 |
p. 323-326
4 p.
|
artikel
|
| 280 |
Author index
|
|
|
2004
|
1-10 |
1-3 |
p. 327-330
4 p.
|
artikel
|
| 281 |
Author index
|
|
|
2004
|
1-10 |
1-3 |
p. 335-338
4 p.
|
artikel
|
| 282 |
Author index
|
|
|
2004
|
1-10 |
1-3 |
p. 325-328
4 p.
|
artikel
|
| 283 |
Author Index
|
|
|
2002
|
1-10 |
1-3 |
p. 387-390
4 p.
|
artikel
|
| 284 |
Author index
|
|
|
2005
|
1-10 |
1-3 |
p. 323-326
4 p.
|
artikel
|
| 285 |
Author index
|
|
|
2004
|
1-10 |
1-3 |
p. 333-336
4 p.
|
artikel
|
| 286 |
Author index
|
|
|
2004
|
1-10 |
1-3 |
p. 325-328
4 p.
|
artikel
|
| 287 |
Author index
|
|
|
2005
|
1-10 |
1-3 |
p. 335-338
4 p.
|
artikel
|
| 288 |
Author index to volume 184
|
|
|
1994
|
1-10 |
1-3 |
p. 378-381
4 p.
|
artikel
|
| 289 |
Author index to volume 195
|
|
|
1995
|
1-10 |
1-3 |
p. 464-467
4 p.
|
artikel
|
| 290 |
Author index to volume 191
|
|
|
1995
|
1-10 |
1-3 |
p. 349-352
4 p.
|
artikel
|
| 291 |
Author index to volume 211
|
|
|
1996
|
1-10 |
1-3 |
p. 517-521
5 p.
|
artikel
|
| 292 |
Author index to volume 213
|
|
|
1996
|
1-10 |
1-3 |
p. 489-493
5 p.
|
artikel
|
| 293 |
Author index to volume 178
|
|
|
1993
|
1-10 |
1-3 |
p. 616-621
6 p.
|
artikel
|
| 294 |
Author index to volume 127
|
|
|
1988
|
1-10 |
1-3 |
p. 458-461
4 p.
|
artikel
|
| 295 |
Author index to volume 137
|
|
|
1989
|
1-10 |
1-3 |
p. 428-431
4 p.
|
artikel
|
| 296 |
Author index to volume 130
|
|
|
1989
|
1-10 |
1-3 |
p. 457-461
|
artikel
|
| 297 |
Avoiding self-repulsion in density functional description of biased molecular junctions
|
Baer, Roi
|
|
2006
|
1-10 |
1-3 |
p. 266-275
10 p.
|
artikel
|
| 298 |
A-X and A′-X progressions in dissociative excitation of matrix-isolated I2: Rare gas effect on lifetimes and intensities
|
Böhling, Rainer
|
|
1989
|
1-10 |
1-3 |
p. 419-432
|
artikel
|
| 299 |
Barrier-less knock-on conduction in ion channels: peculiarity or general mechanism?
|
Yesylevskyy, S.O.
|
|
2005
|
1-10 |
1-3 |
p. 127-133
7 p.
|
artikel
|
| 300 |
Basic hydrolysis of formamide in aqueous solution: a reliable theoretical calculation of the activation free energy using the cluster-continuum model
|
Pliego Jr., Josefredo R.
|
|
2004
|
1-10 |
1-3 |
p. 273-280
8 p.
|
artikel
|
| 301 |
Basis set effects on the energy of intramolecular O–H⋯halogen hydrogen bridges in ortho-halophenols and 2,4-dihalo-malonaldehyde
|
Buemi, Giuseppe
|
|
2004
|
1-10 |
1-3 |
p. 107-117
11 p.
|
artikel
|
| 302 |
Bell state generation of multi-level systems in the presence of complex entangling interactions
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Mishima, K.
|
|
2008
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1-10 |
1-3 |
p. 281-290
10 p.
|
artikel
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| 303 |
Benchmarking SOPPA(CC2) for the calculation of indirect nuclear spin–spin coupling constants: Carbocycles
|
Kjær, Hanna
|
|
2011
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1-3 |
p. 35-43
9 p.
|
artikel
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| 304 |
Bi-molecular emissive excited states in platinum (II) complexes for high-performance organic light-emitting diodes
|
Kalinowski, J.
|
|
2010
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1-3 |
p. 47-57
11 p.
|
artikel
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| 305 |
Binary collision theory for thermal and nonisothermal relaxation and reaction of polyatomic molecules
|
Talkner, Peter
|
|
1998
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1-10 |
1-3 |
p. 131-146
16 p.
|
artikel
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| 306 |
Bistability and stochastic resonance in an open quantum system
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Wellens, Thomas
|
|
2001
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1-10 |
1-3 |
p. 131-149
19 p.
|
artikel
|
| 307 |
Blue-shifted hydrogen-bonded complexes. II. CH3F⋯(HF)1⩽
n
⩽3 and CH2F2⋯(HF)1⩽
n
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|
Karpfen, Alfred
|
|
2005
|
1-10 |
1-3 |
p. 77-84
8 p.
|
artikel
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| 308 |
Bohmian mechanics without pilot waves
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Poirier, Bill
|
|
2010
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1-10 |
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p. 4-14
11 p.
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artikel
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| 309 |
Bonding and magnetism in transition metal sandwich structures with the aromatic hydrocarbon coronene C24H12 outer layers
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Philpott, Michael R.
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|
2007
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1-3 |
p. 223-235
13 p.
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artikel
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| 310 |
Born–Oppenheimer breakdown effects and hyperfine structure in the rotational spectrum of strontium monosulfide, SrS
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Etchison, K.C.
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2007
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1-3 |
p. 71-77
7 p.
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artikel
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| 311 |
Broadband pump-probe spectroscopy with sub-10-fs resolution for probing ultrafast internal conversion and coherent phonons in carotenoids
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Polli, D.
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2008
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p. 45-55
11 p.
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| 312 |
Brownian transport controlled by dichotomic and thermal fluctuations
1
The paper dedicated to the memory of Professor V.I. Mel'nikov.
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Kula, J.
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1998
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11 p.
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| 313 |
Buffer-gas pressure broadening for the (000
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Nakayama, Tomoki
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2007
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p. 196-203
8 p.
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artikel
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| 314 |
Bulk modulus for some simple molecular fluids
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Compostizo, A.
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1989
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| 315 |
Calculated cross sections for transport coefficients of H2 dilute in He and HI gas
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Schaefer, J.
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Calculated photoelectron spectra of isotopomers of the propargyl radical (H2C3H): An explicitly correlated coupled cluster study
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2010
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7 p.
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Calculation and selective population of vibrational levels with the Multiconfiguration Time-Dependent Hartree (MCTDH) algorithm
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Meyer, Hans-Dieter
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14 p.
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| 318 |
Calculation of absolute free energy of binding for theophylline and its analogs to RNA aptamer using nonequilibrium work values
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Tanida, Yoshiaki
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2007
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9 p.
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artikel
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| 319 |
Calculation of 0–0 excitation energies of organic molecules by CIS(D) quantum chemical methods
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Grimme, Stefan
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2004
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1-10 |
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p. 223-230
8 p.
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| 320 |
Calculation of free-energy curves for the study of hydrolysis reactions in aqueous solution from ab initio potentials and molecular dynamics simulation
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Tolosa Arroyo, S.
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2008
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p. 73-78
6 p.
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| 321 |
Calculation of harmonic and anharmonic vibrational wavenumbers for triatomic uranium compounds XUY
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Clavaguéra-Sarrio, Carine
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2004
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p. 1-11
11 p.
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artikel
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| 322 |
Calculation of magnetizabilities using GIAO current density distributions
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Keith, Todd A.
|
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1996
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p. 123-132
10 p.
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artikel
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| 323 |
Calculation of
14
N
and
35
Cl
quadrupole coupling constants on optimized molecular structures of pyrimidine, 2-X- and 5-X-pyrimidine, with X=F, Cl, Br, and CN
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Bailey, W.C
|
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2001
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1-10 |
1-3 |
p. 75-81
7 p.
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artikel
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| 324 |
Calculation of structures and vibrational spectra of acetonitrile clusters
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Siebers, J.G.
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1998
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1-3 |
p. 549-560
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artikel
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| 325 |
Calculation of temporary anion states using density functional theory
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Szarka, Arpad Z
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1999
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p. 147-155
9 p.
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artikel
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| 326 |
Calculation of the bloch effective Hamiltonian as an expectation value
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Gadea, Florent Xavier
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1988
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8 p.
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| 327 |
Calculation of the electronic and optical properties of indium tin oxide by density functional theory
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Brewer, Scott H
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2004
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p. 285-293
9 p.
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artikel
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| 328 |
Calculation of the rate constants of diffusion-controlled chemical reactions for reagents of arbitrary shape
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Chekunaev, N.I.
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2004
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p. 253-266
14 p.
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| 329 |
Calculation of total photoabsorption cross sections of Ar, Kr, N2 and CO
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Dedicated to Sigrid Peyerimhoff on occasion of her 60th birthday.
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Stein, Nicola
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1997
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9 p.
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| 330 |
Calculation of transient CIDEP spectra of spin-correlated radical pairs in nanotubes
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2006
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p. 75-84
10 p.
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| 331 |
Calculation of X-ray absorption near edge structure of CeO2 using a model cluster
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Suzuki, Chikashi
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2007
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p. 203-210
8 p.
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| 332 |
Calculations of photoionization cross-sections with variationally optimized complex Gaussian-type basis functions
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Morita, Masato
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2008
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p. 126-132
7 p.
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| 333 |
Calculations of the energy accommodation coefficient for gas–surface interactions
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Fan, Guoqing
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2010
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Calculations on ground and excited state potential energy surfaces of floppy free radicals: HC4H2, HC3NH, and HC3O
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Camptothecins–guanine interactions: mechanism of charge transfer reaction upon photoactivation
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Capture dynamics in collisions between fullerene ions and rare gas atoms
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Campbell, E.E.B.
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Carotenoid deactivation in an artificial light-harvesting complex via a vibrationally hot ground state
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CARS studies of bending states of CO2: evidence of collisional rotational transitions with odd ΔJ
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Cartan decomposition of SU(2
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CASPT2 study on electronic states of the C6H5Cl+ ion
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Characteristics of a positronium bound state with nitrobenzene in methanol as deduced from magnetic field effects at various temperatures
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Characteristics of the two-dimensional infrared spectroscopy of helices from approximate simulations and analytic models
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Characterization of bisazo compounds employing ultrafast spectroscopy
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Characterization of electron-deficient chemical bonding of diborane with attosecond electron wavepacket dynamics and laser response
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Characterization of single-mode polymer optical fiber and electrooptic fiber devices
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Characterization of Tl-rare gas complexes and comparison with other group 3A metal complexes
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Contents
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Dynamics of the vibrational mode-specific proton transfer reaction NH3
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Dynamics of water in LiCl and CaCl2 aqueous solutions confined in silica matrices: A backscattering neutron spectroscopy study
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| 583 |
Editorial
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| 585 |
Editorial
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| 586 |
Editorial board
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2004
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1-3 |
p. IFC-
1 p.
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artikel
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| 587 |
Editorial board
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2004
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1-3 |
p. IFC-
1 p.
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| 588 |
Editorial board
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2004
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p. IFC-
1 p.
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| 589 |
Editorial board
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2005
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p. IFC-
1 p.
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artikel
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| 590 |
Editorial Board
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1995
|
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1 p.
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| 591 |
Editorial Board
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1996
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p. ii-
1 p.
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artikel
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| 592 |
Editorial Board
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1996
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p. ii-
1 p.
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artikel
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| 593 |
Editorial Board
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1995
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1-3 |
p. ii-
1 p.
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artikel
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| 594 |
editorial board
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2006
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1-3 |
p. ii-
1 p.
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| 595 |
Editorial board
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2004
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p. IFC-
1 p.
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artikel
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| 596 |
Editorial board
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2004
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p. IFC-
1 p.
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artikel
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| 597 |
Editorial board
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2005
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p. CO2-
1 p.
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| 598 |
Editorial board
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2004
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p. IFC-
1 p.
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artikel
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| 599 |
Effective core potential study of transition metal and lanthanide catalyzed hydrogen exchange
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Effective spectral densities for system-environment dynamics at conical intersections: S
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Effect of Al(CO)
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Effect of deuteration on the fluorescence excitation spectrum of tropolone: a theoretical study
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Effect of dispersion forces on the potential of charged interfaces
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Effect of electric field on the photoluminescence intensity of single CdSe nanocrystals
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Effect of ethanol addition upon the structure and the cooperativity of the water H bond network
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Effect of external electric field on electron transfer in conjugated molecular wire
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Effect of high pressure on photoionization of N,N,N′,N′-tetramethyl-p-phenylenediamine (TMPD) in liquid 2,2-dimethylbutane (DMB)
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Effect of molecular weight and its distribution on the spinodal for polydisperse polymer solutions
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Effect of nanoparticle composition on the performance of photorefractive polymers
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Effect of opsin on the shape of the potential energy surfaces at the conical intersection of the Rhodopsin chromophore
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Effect of quantization of rotational energy on the ion-molecule capture
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Effect of regular hydration on gas phase structural stability of [zwitterionic alanine+M+] (M+
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Effect of solvation on the structure conformation of human serum albumin in aqueous–alcohol mixed solvents
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Taboada, Pablo
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| 614 |
Effect of substituents on the absorption properties of three pyridylindolizine derivatives: A DFT and TDDFT study
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Effect of the nature of mendiaxon−–X+ interactions (X+= Na+, Cu+, H+) and the hydrogen bonding on the ν(CO) behavior: theoretical and spectroscopic study
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Effect of the size of the quantum region in a hybrid embedded-cluster scheme for zeolite systems
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Effects of chemical substitution upon excited state proton transfer. Fluoroderivatives of salicylaldimine
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Effects of complex formation on reactions of oxygen with HCl and Ar–HCl
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| 619 |
Effects of doping of metal cations on morphology, activity, and visible light response of photocatalysts
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Effects of multiple substitution upon the P⋯N noncovalent interaction
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Effects of non-Markovian relaxation in the femtosecond differential absorption spectra
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Effects of permanent dipole moments on stimulated Raman adiabatic passage
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Effects of rare-earth substitution on the stability and electronic structure of REZnOSb (RE
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Effects of self-aggregation on the hydration of an amphiphilic antidepressant drug in different aqueous media
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Effects of strong inter-hydrogen bond dynamical couplings in the polarized IR spectra of adipic acid crystals
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Effects of tertiary butyl substitution on the charge transporting properties of rubrene-based films
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Efficiency dynamics of diffraction gratings recorded in liquid crystalline composite materials by a UV interference pattern
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Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange
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Electrical interaction between two spherical particles covered by an ion-penetrable charged membrane
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Electrical properties of a charged surface in a general electrolyte solution
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Electric-field-induced optical second-harmonic generation in poly(phenylene vinylene) light-emitting diodes
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Electric permittivity in the one- and two-phase region of 1-nitropropane-hexadecane near-critical solution
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Electric polarization effects on the electronic spectral shift of centrosymmetric compounds
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Electroabsorption study of metal-to-ligand charge transfer in an organic complex of iridium (III)
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Electroabsorption study of vacuum-evaporated films of Pt(II)octaethylporphyrin
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Electrochemical characteristics of copolymers electrochemically synthesized from N-methylpyrrole and 3,4-ethylenedioxythiophene on steel electrodes: Comparison with homopolymers
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Electrochemistry and spectroelectrochemistry of tert-butylcalix[4]arene bridged bis double-decker lutetium(III) phthalocyanine, Lu2Pc4 and dimeric lutetium(III) phthalocyanine, Lu2Pc2(OAc)2
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Electron accepting abilities of arylborane derivatives: Effect of fluorine substituents
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Electron tunneling between two electrodes mediated by a molecular wire containing a redox center
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Electroreduction of peroxodisulfate on mercury in mixed water–carbohydrate media: The interplay of solvent effects and concentration-dependent structure of reaction layer
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Elementary steps for charge transport in DNA: thermal activation vs. tunneling
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| 682 |
Ellipsometric determination of the electric-field-induced birefringence of photorefractive dyes in a liquid carbazole derivative
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| 683 |
Elongated push–pull diphenylpolyenes for nonlinear optics: molecular engineering of quadratic and cubic optical nonlinearities via tuning of intramolecular charge transfer
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Elucidating ultrafast nonradiative decay of photoexcited uracil in aqueous solution by ab initio molecular dynamics
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Elucidation of population and coherence dynamics using cross-peaks in two-dimensional electronic spectroscopy
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Emission spectra of HeAr2
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Energy and capacity time correlation functions for investigation of vibrational energy relaxation
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Energy gap dependence for intersystem crossing within charge transfer triplet exciplexes
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Energy gap dependence of vibrational dephasing rates in a bath: a semigroup description
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Enhanced localization of tunneling of the NH3 umbrella mode in nano-cage fullerene
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Enhanced photocatalytic activities of Ta, N co-doped TiO2 thin films under visible light
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Enhanced Zeeman effect in GGG:Mn4+,Ca crystals
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| 693 |
Enhancement of charge transition from donor to acceptor in organic and biochemical reactions by the intermediate-mode-assisted tunneling mechanism
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Equatorial piperidine and the piperidine–water complex.
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| 695 |
Equilibrium dimer concentrations in gases and gas mixtures
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| 696 |
Erratum
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Erratum
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Erratum to: Internal friction in the ultra fast folding of the tryptophan cage [Chem. Phys. 307 (2004) 243–249]
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| 699 |
Erratum to “New sources and instrumentation for neutrons in biology” [Chem. Phys. 345 (2008) 133–151]
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| 700 |
Erratum to “Particles dispersed in a dilute gas: Limits of validity of the Langevin equation”
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| 701 |
Erratum to “Photoinduced charge transfer in fullerene–oligothiophene dyads – A quantum-chemical study” [Chem. Phys. 357 (2009) 144]
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| 702 |
Erratum to “Structures, stabilities and tautomerizations of uracil and diphosphouracil tautomers” [Chem. Phys. 332 (2007) 152–161]
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Erratum to “Theoretical study of long range electron transfer in phthalimide–peptide–methyl aminoacetate model molecules” [Chem. Phys. 322 (2006) 366]
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| 705 |
ESR studies of metallocene intercalated Cd2P2S6
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Eu(III) complex luminescence behavior upon chlorine substitution in the 1,10-phenanthroline ligand: A theoretical and experimental study
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| 707 |
Evaluation of core and core–valence correlation contributions using the incremental scheme
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| 708 |
Evaluation of the criteria of hydrogen bonding in highly associated liquids
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| 709 |
Evaluation of the kinetic isotope effect in methylamine dehydrogenase using the wave function propagation approach
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| 710 |
Evidence of coupled photoinduced proton transfer and intramolecular charge transfer reaction in para-N,N-dimethylamino orthohydroxy benzaldehyde: Spectroscopic and theoretical studies
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| 711 |
Evolution of structures and stabilities of zinc-doped tin clusters Sn
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| 712 |
EXAFS in total reflection (reflEXAFS) for the study of organometallic Pd(II) thiol complexes based self-assembled monolayers on gold
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Examination of the hydroperoxy radical and its closed-shell “analogues” – the protonation sites: topological predictions and ab initio study of the protonated forms
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Bil, Andrzej
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| 714 |
Exchange narrowing in circular and cylindrical molecular aggregates: degenerate versus nondegenerate states
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12 p.
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Excitation and ionization of freon molecules. I. Absolute oscillator strengths for the photoabsorption (12–740 eV) and the ionic photofragmentation (15–80 ev) of CF4
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Excitation and ionization of the monohaloethylenes (C2H3X, X = F, Cl, Br, I). II. Photoionization by He(I) and He(II) photoelectron spectroscopy and valence-shell excitation by electron energy loss spectroscopy
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| 717 |
Excitation relaxation in films of dipolar N,N-dimethylaminobenzylidene 1,3-indandione molecules
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| 718 |
Excitations in doped quantum dot driven by discontinuously and randomly reversing electric field: Influence of impurity
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| 719 |
Excitation transfer for Xe* (3P2) + N2 in the eV energy range: double potential crossing for N2 (B, υ
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| 720 |
Excited electronic and ionized states of N,N-dimethylnitramine
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| 721 |
Excited electronic states and photophysics of uracil–water complexes
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| 722 |
Excited state absorption and decay kinetics of near IR polymethine dyes
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| 723 |
Excited state absorption of 5CB (4′-n-pentyl-4-cyanobiphenyl) in cyclohexane
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Excited state corrections to looped adiabatic-to-diabatic transformation phases
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| 725 |
Excited state dynamics in light harvesting materials (in honor of Villy Sundström)
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Excited state dynamics of a model asymmetric molecular rotor: A five-dimensional study on 2-cyclopentylidene-tetrahydrofuran
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Excited state intramolecular proton transfer in 2-(2′-amino-3-pyridyl)-benzimidazole: effect of solvents
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| 728 |
Excited-state intramolecular proton transfer in jet-cooled 1-hydroxy-2-acetonaphthone
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Excited-state localization effects in alternating meta- and para-linked poly(phenylene-vinylene)s
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| 730 |
Excited state properties of cross-conjugated 1,2- and 1,3-distyrylbenzene and some aza-analogues
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| 731 |
Excited states of azo compounds. II. Vibrational structure of the electronic absorption spectra of 4,4′-di-substituted azobenzene derivatives
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Excited states of
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| 733 |
Excited vibrational states of benzene: High resolution FTIR spectra and analysis of some out-of-plane vibrational fundamentals of C6H5D
1
Dedicated to Sigrid D. Peyerimhoff on the occasion of her 60th birthday.
1
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Exciton dynamics in a disordered conjugated polymer: Three-pulse photon-echo and transient grating experiments
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| 735 |
Exciton dynamics in alternating polyfluorene/fullerene blends
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| 736 |
Excitonic polarons in quasi-one-dimensional LH1 and LH2 bacteriochlorophyll a antenna aggregates from photosynthetic bacteria: A wavelength-dependent selective spectroscopy study
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Freiberg, Arvi
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| 737 |
Exciton migration and fluorescence quenching in LHCII aggregates: Target analysis using a simple nonlinear annihilation scheme
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| 738 |
Exciton migration and quenching in poly(propylene imine) dendrimers
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| 739 |
Exciton—phonon coupling and pressure-induced structural phase changes in coronene crystals
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| 740 |
Exciton scattering, κ selection rule, exciton bandwidth in pyrene microcrystallites, and lattice relaxation energy for the origin of V luminescence
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| 741 |
Existence of two internal energy distributions in jet-formed van der Waals heteroclusters: example of the anthracene–argon
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| 742 |
Experimental and ab initio study of the molybdenum K and L edge excitation in Mo(CO)6 and MoF6
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| 743 |
Experimental and computational study on photophysical properties of substituted o-hydroxy acetophenone derivatives: Intramolecular proton transfer and solvent effect
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| 744 |
Experimental and theoretical study of the recombination reaction of FC(O)O radicals
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| 745 |
Experimental and theoretical study on the spontaneous formation of OCN− ion: reactivity between HNCO and NH3/H2O environment at low temperature
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| 746 |
Experimental Q-dependence of the rotational J
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| 747 |
Exploiting the flexibility of intermediate effective Hamiltonians
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10 p.
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| 748 |
Exploration of the NH3–H2 van der Waals interaction by high level ab initio calculations
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| 749 |
Exploratory Pariser-Parr-Pople investigation of the static first hyperpolarizability of polymethineimine chains
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| 750 |
Exploring the electronic structure of nitrogen-modified TiO2 photocatalysts through photocurrent and surface photovoltage studies
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| 751 |
Exploring the potential energy surface for proton transfer in acetylacetone
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Matanović, Ivana
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7 p.
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| 752 |
Extending the approach of the temperature-dependent potential to the small alkanes CH4, C2H6, C3H8, n-C4H10, i-C4H10, n-C5H12, C(CH3)4, and chlorine, Cl2
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Hohm, Uwe
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| 753 |
External magnetic field effect on the fluorescence of gaseous CS2 excited to the V 1B2 state with nanosecond and picosecond dye lasers
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Extracting single and two-exciton couplings in photosynthetic complexes by coherent two-dimensional electronic spectra
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| 755 |
Fast-ion beam laser spectroscopy of 14N2
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Σ
u
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g
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Fast translational thermalization of extreme disequilibrium induced by cluster impact
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| 757 |
Feedback optimization of shaped femtosecond laser pulses for controlling the wavepacket dynamics and reactivity of mixed alkaline clusters
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| 758 |
Femtochemistry and femtobiology
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| 759 |
Femtosecond dynamics of a non-steroidal anti-inflammatory drug (piroxicam) in solution: The involvement of twisting motion
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Gil, Michał
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| 760 |
Femtosecond dynamics of electron transfer in a neutral organic mixed-valence compound
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Maksimenka, Raman
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Femtosecond electron dynamics at the benzene/Ag(111) interface
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| 762 |
Femtosecond induced transparency and absorption in the extreme ultraviolet by coherent coupling of the He 2s2p (1Po) and 2p2 (1Se) double excitation states with 800nm light
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| 763 |
Femtosecond photoelectron spectroscopy of trans-stilbene above the reaction barrier
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Femtosecond pump–probe studies of chlorine dioxide photochemistry in water and acetonitrile
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| 765 |
Femtosecond spectroscopic study of the solvation of amphiphilic molecules by water
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Rezus, Y.L.A.
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| 766 |
Femtosecond transient absorption with chirped pump and supercontinuum probe: Perturbative calculation of transient spectra with general lineshape functions, and simplifications
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| 767 |
Femtosecond two-photon photoemission studies of image-potential states
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Fauster, Thomas
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| 768 |
Fermi resonance and strong anharmonic effects in the absorption spectra of the ν-OH (ν-OD) vibration of solid H- and D-benzoic acid
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Fermi-resonances, potential energy function, and cluster-like spectra of the ground electronic state of CS2
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41 p.
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| 770 |
Field effects on dielectronic recombination rate coefficients of Mg+ ions
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Field-induced localization and nonlinear response of a one-band conductor to a periodic electric field
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Finite-field Møller–Plesset perturbation theory and coupled cluster calculations of the electric multipole moments and the dipole polarizability of As2
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First hyperpolarizability in a new benzimidazole derivative
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First infrared spectroscopic characterization of the disilyl (Si2H5) and d5-disilyl (Si2D5) radicals in low temperature silane matrices
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| 775 |
First observation of ro-vibrational transitions of the SiC radical by infrared LMR spectroscopy
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| 776 |
First principles studies of the electronic and magnetic structures of
[
Fe
(
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2
]
x
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First-principles study of hydrogen adsorption on Mo(110)
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First-principles study of hydrogen storage over Ni and Rh doped BN sheets
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First-principles study of sulfur adsorption on Mo(110)
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First-principles study on electronic responses of a C60 molecule to external electric fields
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Five-coordinate nitrosyl iron(II) tetraphenylporphyrin exhibits porphyrin ring 14N symmetry about the Fe–N–O plane: a hyperfine sublevel correlation spectroscopy study
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Fluids containing hard-chain molecules with attractive potential of variable range: Extension to mixtures and heteronuclear chain fluids
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Fluorescein isothiocyanate: Molecular characterization by theoretical calculations
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Fluorescence, anisotropy and docking studies of proteins through excited state intramolecular proton transfer probe molecules
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Fluorescence depolarization dynamics in the B850 complex of purple bacteria
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Fluorescence-emission spectroscopy of individual LH2 and LH3 complexes
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Fluorescence lifetime measurements and hole-burning experiments on J-aggregates of a benzimidocarbocyanine dye
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Fluorescence of 4-aminophthalimide in supercritical CO2–ethanol mixtures
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Fluorescence spectroscopic behaviour of neat and blended conjugated polymer thin films
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18 p.
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Formally tetravalent cerium and thorium compounds: a configuration interaction study of cerocene Ce(C8H8)2 and thorocene Th(C8H8)2 using energy-adjusted quasirelativistic ab initio pseudopotentials
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Formation of NH4
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Formation of the central vacancy in icosahedral Lennard-Jones clusters
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Forward and reverse electronic energy transport and trapping in solution. II. Numerical results and Monte Carlo simulations
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Forward and reverse electronic energy transport and trapping in solution. I. Theory
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Forward and reverse excitation energy transport and concentration depolarization in two-component systems
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Fourier transform microwave spectrum of HCCC15N and global analysis of the high resolution infrared and rotational spectra up to 1700cm−1
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Fragmentation kinetics of a Morse oscillator chain under tension
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Fragmentation pathways in the dissociation of fluoro-iodo-benzene negative ions
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Fragment ion yields from CFCl3 photoexcited in regions of the Cl2p, the C1s, and the F1s electron transitions
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Franck–Condon effects in low-energy states of C10H8
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Franck-Condon factors for multidimensional harmonic oscillators
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Free energies and structures of hydrated cations, based on effective pair potentials
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Free tetra- and hexa-coordinated platinum-cyanide dianions,
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(
CN
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4
2
-
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Pt
(
CN
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6
2
-
: A combined photodetachment photoelectron spectroscopic and theoretical study
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Free-time and fixed end-point multi-target optimal control theory: Application to quantum computing
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Frequency dispersed transient absorption spectra of dissolved perylene: A case study using the density matrix version of the MCTDH method
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From coherent motion to localization: II. Dynamics of the spin-boson model with sub-Ohmic spectral density at zero temperature
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From completely positive maps to the quantum Markovian semigroup master equation
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From molecular shuttles to directed procession of nanorings
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From short to long – Optical and electrical transients in photovoltaic bulk heterojunctions of polyfluorene/fullerenes
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Förster energy transfer from poly(arylene–ethynylene)s to an erbium–porphyrin complex
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FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular geometry of biomolecule 5-aminouracil
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FT-Raman, surface-enhanced Raman spectroscopy and theoretical investigations of diclofenac sodium
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Full vs. constrain geometry optimization in the open–closed method in estimating the energy of intramolecular charge-inverted hydrogen bonds
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Fully automated incremental evaluation of MP2 and CCSD(T) core, core-valence and valence correlation energies
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Fully quantum coherent control
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Further aspects of the roaming mechanism in formaldehyde dissociation
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Further investigation about Lagrangian theorem-based density functional approximation: test by non-uniform polymer melt
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Gas phase stabilities of cluster ions H+(CO)2(CO)
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Generalized oscillator strengths for SF6 in the S 2p inner-shell region
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Generation of atomic iodine via fluorine for chemical oxygen–iodine laser
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Geometries and interconversion pathways of free and protonated β-ionone Schiff bases. An ab initio study of photoreceptor chromophore model compounds
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Geometries, stabilities, and electronic properties of
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Geometry and Raman spectra of P.R. 255 and its furo-furanone analogue
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| 824 |
Geometry, bonding and magnetism in planar triangulene graphene molecules with D
3
h
symmetry: Zigzag
C
m
∗
∗
2
+
4
m
+
1
H
3
m
+
3
(m
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Geometry relaxation effects in the 1 1Bu and 2 1Ag states of trans-1,3-butadiene
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Global analysis of the high resolution infrared spectrum of methane 12CH4 in the region from 0 to 4800cm−1
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Global optimization analysis of Cu
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Au
m
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Ground and excited state intramolecular proton transfer controlled intramolecular charge separation and recombination: A new type of charge and proton transfer reaction
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Ground- and lowest excited-state MRDCI potential-energy surfaces for the collinear Li+HF reaction
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Ground state isomerism in betacarboline hydrogen bond complexes: The charge transfer nature of its large Stokes shifted emission
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Growth kinetics of tin oxide nanocrystals in colloidal suspensions under hydrothermal conditions
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Halomethylpyrroles as candidate monomers for conducting polymers: a theoretical study
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Harmonic vibrational blue shifts in FXeH…Y complexes (Y=N2, CO, BF and HF) predicted by a perturbative model
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H-atom abstraction from alcohols by alkyl radicals. Cooperative effects in the reactions of alkyl radicals in glassy methanol-d
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H2CS–C6H6 cluster effects in the S–T conversion dynamics of H2CS excited to individual rotational levels of the
(
X
˜
1
A
1
←
A
˜
1
A
2
)
0
0
0
electron-vibrational transition: OD EPR studies
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Heat capacity anomalies of associated liquid–alkane mixtures near the liquid–liquid critical point
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Heavy atom effects on anthracene-rigid-rod excited states anchored to metal oxide nanoparticles
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He metastable concentration measurements in a glow discharge
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Heterodyned 3D IR spectroscopy
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Heuristic model of chemically induced electron spin polarization in two dimensions
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Hierarchical theory of quantum dissipation: Partial fraction decomposition scheme
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Higher excited state fluorescence of mixed ligand lanthanide(III) complexes with acetylacetonato, nitrate and terpyridine
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Higher excited-state triplet-singlet intersystem crossing of some organic dyes
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Higher order phase corrected transition amplitudes for time dependent semiclassical surface hopping calculations
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High frequency satellites in resonant activation
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High harmonic generation in ethylene with infrared pulses
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Highly resolved UV spectroscopy of clusters: isotope substitution studies of hydrogen-bonded phenol·water
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Highly transparent and birefringent chromophores for organic photorefractive materials
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High-order harmonic generation in vibrating two-electron molecules
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High resolution coherent control measurements on KRb
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High resolution electronic spectroscopy of p-vinylphenol in the gas phase
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High-resolution electron ionization study of CO, (CO)2 and (CO)3: appearance energies and bond dissociation energies
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High-resolution spectroscopy of highly excited electronic states by pulsed-cw double resonance in a molecular beam. A study of the NO(E-A) system
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High-resolution threshold photoelectron spectroscopy of molecular fluorine
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High resolution X-ray emission spectroscopy of water and aqueous ions using the micro-jet technique
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High transmission in ruthenium–benzene–ruthenium molecular junctions
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Hole transport in tri-p-tolylamine doped polymers: the role of the polymer dipole moment
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Hole trapping in tri-p-tolylamine-doped poly(styrene)
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Hot-electron femtochemistry at surfaces: on the role of multiple electron processes in desorption
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How H2 can be formed by the interaction of Al atoms with a few water molecules: A theoretical study
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How much double excitation character do the lowest excited states of linear polyenes have?
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How to obtain a mixed local-non-local molecular wavefunction
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artikel
|
| 863 |
Hydrated elastin: Dynamics of water and protein followed by dielectric spectroscopies
|
Samouillan, V.
|
|
2011
|
1-10 |
1-3 |
p. 19-26
8 p.
|
artikel
|
| 864 |
Hydration modes of an amphiphilic molecule 2: NMR, FTIR and theoretical study of the interactions in the system water–1,2-dimethoxyethane
|
Kříž, Jaroslav
|
|
2011
|
1-10 |
1-3 |
p. 104-112
9 p.
|
artikel
|
| 865 |
Hydrogen activation at TiO2 anatase nanocrystals
|
Berger, Thomas
|
|
2007
|
1-10 |
1-3 |
p. 138-145
8 p.
|
artikel
|
| 866 |
Hydrogen adsorption strength and sites in the metal organic framework MOF5: Comparing experiment and model calculations
|
Mulder, F.M.
|
|
2008
|
1-10 |
1-3 |
p. 72-76
5 p.
|
artikel
|
| 867 |
Hydrogen bonding in picolinic acid N-oxide. Part II: A proposal for dissipative laser driven proton transfer dynamics
|
Došlić, Nadja
|
|
2001
|
1-10 |
1-3 |
p. 59-73
15 p.
|
artikel
|
| 868 |
Hydrogen bonding in (substituted benzene)·(water)
n
clusters with n≤4
|
Barth, H.-D
|
|
1998
|
1-10 |
1-3 |
p. 49-64
|
artikel
|
| 869 |
Hydrogen bond interactions in sulfamerazine: DFT study of the O-17, N-14, and H-2 electric field gradient tensors
|
Aghazadeh, Mustafa
|
|
2008
|
1-10 |
1-3 |
p. 159-162
4 p.
|
artikel
|
| 870 |
Identification of two quanta simultaneous vibrational transitions in the dimer water trapped in inert matrices
|
Tremblay, B.
|
|
2011
|
1-10 |
1-3 |
p. 15-19
5 p.
|
artikel
|
| 871 |
IFC
|
|
|
2008
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 872 |
IFC
|
|
|
2008
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 873 |
IFC
|
|
|
2007
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 874 |
IFC
|
|
|
2007
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 875 |
IFC
|
|
|
2007
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 876 |
IFC
|
|
|
2007
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 877 |
IFC
|
|
|
2007
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 878 |
IFC
|
|
|
2008
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 879 |
IFC
|
|
|
2008
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 880 |
IFC
|
|
|
2008
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 881 |
IFC
|
|
|
2006
|
1-10 |
1-3 |
p. CO2-
1 p.
|
artikel
|
| 882 |
IFC (Editorial Board)
|
|
|
2009
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 883 |
IFC (Editorial Board)
|
|
|
2009
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 884 |
IFC (Editorial Board)
|
|
|
2009
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 885 |
IFC (Editorial Board)
|
|
|
2009
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 886 |
IFC (Editorial Board)
|
|
|
2009
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 887 |
IFC (Editorial Board)
|
|
|
2009
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 888 |
IFC (Editorial Board)
|
|
|
2010
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 889 |
IFC (Editorial Board)
|
|
|
2010
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 890 |
IFC (Editorial Board)
|
|
|
2010
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 891 |
IFC (Editorial Board)
|
|
|
2010
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 892 |
IFC (Editorial Board)
|
|
|
2010
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 893 |
IFC (Editorial Board)
|
|
|
2010
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 894 |
IFC (Editorial Board)
|
|
|
2010
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 895 |
IFC (Editorial Board)
|
|
|
2008
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 896 |
IFC (Editorial Board)
|
|
|
2007
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 897 |
IFC (Editorial Board)
|
|
|
2008
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 898 |
IFC (Editorial Board)
|
|
|
2008
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 899 |
IFC (Editorial Board)
|
|
|
2008
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 900 |
IFC (Editorial Board)
|
|
|
2009
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 901 |
IFC (Editorial Board)
|
|
|
2011
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 902 |
IFC (Editorial Board)
|
|
|
2011
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 903 |
IFC (Editorial Board)
|
|
|
2011
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 904 |
IFC (Editorial Board)
|
|
|
2011
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 905 |
IFC (Editorial Board)
|
|
|
2011
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 906 |
IFC (Editorial Board)
|
|
|
2011
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 907 |
IFC (Editorial Board)
|
|
|
2011
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 908 |
IFC (Editorial Board)
|
|
|
2011
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 909 |
IFC (Editorial Board)
|
|
|
2011
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 910 |
IFC (Editorial Board)
|
|
|
2011
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 911 |
IFC (Editorial Board)
|
|
|
2011
|
1-10 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 912 |
Imaging attosecond coherent electron motion in molecules
|
Bandrauk, André D.
|
|
2008
|
1-10 |
1-3 |
p. 175-178
4 p.
|
artikel
|
| 913 |
Imaging chemical interfaces perpendicular to the optical axis with focus-engineered coherent anti-Stokes Raman scattering microscopy
|
Krishnamachari, Vishnu Vardhan
|
|
2007
|
1-10 |
1-3 |
p. 81-88
8 p.
|
artikel
|
| 914 |
Imaging molecular orbitals using photoionization
|
Santra, Robin
|
|
2006
|
1-10 |
1-3 |
p. 357-364
8 p.
|
artikel
|
| 915 |
Implementation of ab initio multiple spawning in the Molpro quantum chemistry package
|
Levine, Benjamin G.
|
|
2008
|
1-10 |
1-3 |
p. 3-16
14 p.
|
artikel
|
| 916 |
Implementation of surface hopping molecular dynamics using semiempirical methods
|
Fabiano, E.
|
|
2008
|
1-10 |
1-3 |
p. 334-347
14 p.
|
artikel
|
| 917 |
Improved intermolecular water potential from global geometry optimization of small water clusters using local MP2
|
Hartke, Bernd
|
|
1998
|
1-10 |
1-3 |
p. 561-572
|
artikel
|
| 918 |
Improvement of the efficiency of thiophene-bridged compounds for dye-sensitized solar cells
|
Preat, Julien
|
|
2010
|
1-10 |
1-3 |
p. 56-68
13 p.
|
artikel
|
| 919 |
Incident light dependence for photocatalytic degradation of acetaldehyde and acetic acid on S-doped and N-doped TiO2 photocatalysts
|
Nishijima, Kazumoto
|
|
2007
|
1-10 |
1-3 |
p. 64-72
9 p.
|
artikel
|
| 920 |
Independence of the rate of the hot charge recombination in excited donor–acceptor complexes from the spectral density of high-frequency vibrations
|
Ionkin, Vladimir N.
|
|
2009
|
1-10 |
1-3 |
p. 137-140
4 p.
|
artikel
|
| 921 |
Index
|
|
|
2000
|
1-10 |
1-3 |
p. 323-329
7 p.
|
artikel
|
| 922 |
Index
|
|
|
2000
|
1-10 |
1-3 |
p. 319-321
3 p.
|
artikel
|
| 923 |
Index
|
|
|
1998
|
1-10 |
1-3 |
p. 315-322
8 p.
|
artikel
|
| 924 |
Index
|
|
|
1998
|
1-10 |
1-3 |
p. 333-335
3 p.
|
artikel
|
| 925 |
Index
|
|
|
1999
|
1-10 |
1-3 |
p. 553-565
13 p.
|
artikel
|
| 926 |
Index
|
|
|
1998
|
1-10 |
1-3 |
p. 311-313
3 p.
|
artikel
|
| 927 |
Index
|
|
|
1998
|
1-10 |
1-3 |
p. 337-343
7 p.
|
artikel
|
| 928 |
Index
|
|
|
1998
|
1-10 |
1-3 |
p. 405-408
4 p.
|
artikel
|
| 929 |
Index
|
|
|
1999
|
1-10 |
1-3 |
p. 545-551
7 p.
|
artikel
|
| 930 |
Index
|
|
|
1999
|
1-10 |
1-3 |
p. 495-498
4 p.
|
artikel
|
| 931 |
Index
|
|
|
1999
|
1-10 |
1-3 |
p. 499-509
11 p.
|
artikel
|
| 932 |
Index
|
|
|
1998
|
1-10 |
1-3 |
p. 409-419
11 p.
|
artikel
|
| 933 |
Index
|
|
|
1998
|
1-10 |
1-3 |
p. 609-620
|
artikel
|
| 934 |
Index
|
|
|
1998
|
1-10 |
1-3 |
p. 603-608
|
artikel
|
| 935 |
Indirect spin–spin coupling constants in CH4, SiH4 and GeH4 – Gas-phase NMR experiment and ab initio calculations
|
Antušek, Andrej
|
|
2008
|
1-10 |
1-3 |
p. 320-326
7 p.
|
artikel
|
| 936 |
Inducing and modulating spiral waves by delayed feedback in a uniform oscillatory reaction–diffusion system
|
Hu, Haixiang
|
|
2010
|
1-10 |
1-3 |
p. 60-65
6 p.
|
artikel
|
| 937 |
Inducing non-adiabatic effects through coadsorption: CO+NO on iridium
|
Arnolds, Heike
|
|
2008
|
1-10 |
1-3 |
p. 94-103
10 p.
|
artikel
|
| 938 |
Inelastic neutron scattering and DFT study of 2-amino-3-hydroxymethyl-1,3-propane diol (TRIS)
|
Sládkovičová, Mariana
|
|
2007
|
1-10 |
1-3 |
p. 245-259
15 p.
|
artikel
|
| 939 |
Inelastic resonant tunneling with wavepackets
|
Grossmann, Frank
|
|
2001
|
1-10 |
1-3 |
p. 347-353
7 p.
|
artikel
|
| 940 |
Inelastic scattering of a pulsed electron beam from a molecular wave packet
|
Ferrero, M.
|
|
2001
|
1-10 |
1-3 |
p. 93-98
6 p.
|
artikel
|
| 941 |
Influence of CaCl2 on microheterogeneity of methanol–water mixtures
|
Owczarek, Emilia
|
|
2009
|
1-10 |
1-3 |
p. 78-87
10 p.
|
artikel
|
| 942 |
Influence of phonons on exciton transfer dynamics: comparison of the Redfield, Förster, and modified Redfield equations
|
Yang, Mino
|
|
2002
|
1-10 |
1-3 |
p. 355-372
18 p.
|
artikel
|
| 943 |
Influence of pressure on the ferroelectric phase transition in a symmetrical polymerizable diacetylene crystal DNP
|
Even, J.
|
|
1996
|
1-10 |
1-3 |
p. 357-363
7 p.
|
artikel
|
| 944 |
Influence of static and dynamic disorder on the anisotropy of emission in the ring antenna subunits of purple bacteria photosynthetic systems
|
Heřman, Pavel
|
|
2002
|
1-10 |
1-3 |
p. 1-13
13 p.
|
artikel
|
| 945 |
Influence of the assumed molecule environment on the value of calculated dipole moment
|
Makosz, J.J.
|
|
1988
|
1-10 |
1-3 |
p. 287-295
9 p.
|
artikel
|
| 946 |
Influence of the molecular environment on the hyperfine interaction of 111Cd ions in gaseous radioactive indium halides
|
Ruth, C.
|
|
1996
|
1-10 |
1-3 |
p. 459-464
6 p.
|
artikel
|
| 947 |
Influence of the molecular structure and the nature of the solvent on the absorption and fluorescence characteristics of rhodamines
|
López Arbeloa, F.
|
|
1989
|
1-10 |
1-3 |
p. 371-378
|
artikel
|
| 948 |
Influence of the solvation model and the solvent on the gauche-trans equilibrium of 1,1,2-trichloroethane
|
Iribarren, José Ignacio
|
|
2004
|
1-10 |
1-3 |
p. 77-83
7 p.
|
artikel
|
| 949 |
Influence of the substituent on amide nitrogen atom of N-acetyl tyrosine on interactions with β-cyclodextrin
|
Mrozek, Justyna
|
|
2008
|
1-10 |
1-3 |
p. 58-70
13 p.
|
artikel
|
| 950 |
Influence of water molecules arrangement on structure and stability of 512 and 51262 buckyball water clusters. A theoretical study
|
Chihaia, Viorel
|
|
2004
|
1-10 |
1-3 |
p. 271-287
17 p.
|
artikel
|
| 951 |
Influence of whispering gallery modes (WGMs) on energy transfer
|
Dantham, Venkata Ramanaiah
|
|
2011
|
1-10 |
1-3 |
p. 38-42
5 p.
|
artikel
|
| 952 |
Influence of Xe adlayer morphology and electronic structure on image-potential state lifetimes of Ru(0001)
|
Berthold, W
|
|
2000
|
1-10 |
1-3 |
p. 123-132
10 p.
|
artikel
|
| 953 |
Infrared absorption, Raman, and SERS investigations in conjunction with theoretical simulations on a phenothiazine derivative
|
Bolboaca, M
|
|
2004
|
1-10 |
1-3 |
p. 87-95
9 p.
|
artikel
|
| 954 |
Infrared depletion spectroscopy of aniline–toluene cluster: the investigation of the red shifts of the NH2 stretching vibrations of aniline–aromatic clusters
|
Piracha, N.K.
|
|
2004
|
1-10 |
1-3 |
p. 133-138
6 p.
|
artikel
|
| 955 |
Infrared dynamical studies of matrix isolated NH3. II. Hole burning effect in nitrogen matrices
|
Boissel, P.
|
|
1989
|
1-10 |
1-3 |
p. 269-276
8 p.
|
artikel
|
| 956 |
Infrared dynamical studies of matrix isolated NH3. I. Vibrational relaxation
|
Boissel, P.
|
|
1989
|
1-10 |
1-3 |
p. 257-267
11 p.
|
artikel
|
| 957 |
Infrared fluorescence study of electronic-to-vibrational energy transfer in the
Br(2
P
1
2
)-NO system
|
Hawks, Michael R.
|
|
1995
|
1-10 |
1-3 |
p. 395-401
7 p.
|
artikel
|
| 958 |
Infrared matrix isolation and ab initio/DFT studies on carbon monoxide (CO) and hydrazine (N2H4) complexes
|
Duvernay, F
|
|
2004
|
1-10 |
1-3 |
p. 241-250
10 p.
|
artikel
|
| 959 |
Infrared matrix isolation and DFT study of NiN2
|
Manceron, L
|
|
1998
|
1-10 |
1-3 |
p. 73-80
8 p.
|
artikel
|
| 960 |
Infrared matrix isolation and theoretical studies of SO2–HNO3 and SO2–HONO systems
|
Wierzejewska, Maria
|
|
1998
|
1-10 |
1-3 |
p. 17-29
13 p.
|
artikel
|
| 961 |
Infrared matrix-isolation spectroscopy of trifluoroacetic acid hydrates
|
Ito, Fumiyuki
|
|
2011
|
1-10 |
1-3 |
p. 52-57
6 p.
|
artikel
|
| 962 |
Infrared photodissociation spectra of isomeric SiOH+–Ar
n
(n=1–10) complexes
|
Olkhov, Rouslan V.
|
|
1998
|
1-10 |
1-3 |
p. 393-407
|
artikel
|
| 963 |
Infrared, Raman, resonance Raman spectra and lattice dynamics calculations of the solid potassium(I) nickel(II) thiophosphate compound, KNiPS4
|
Sourisseau, C.
|
|
1995
|
1-10 |
1-3 |
p. 351-369
19 p.
|
artikel
|
| 964 |
Infrared spectra of mass-selected Al+–(CH4)
n
n
=1–6 clusters
|
Poad, B.L.J.
|
|
2008
|
1-10 |
1-3 |
p. 176-181
6 p.
|
artikel
|
| 965 |
Infrared spectra of polycyclic aromatic hydrocarbons: methyl substitution and loss of H
|
Bauschlicher, Jr, Charles W
|
|
1998
|
1-10 |
1-3 |
p. 79-86
8 p.
|
artikel
|
| 966 |
Infrared spectra of polycyclic aromatic hydrocarbons: nitrogen substitution
|
Bauschlicher, Jr, Charles W
|
|
1998
|
1-10 |
1-3 |
p. 87-94
8 p.
|
artikel
|
| 967 |
Infrared spectroscopy of matrix-isolated carbon clusters, with emphasis on C8 and C9
|
Szczepanski, Jan
|
|
1996
|
1-10 |
1-3 |
p. 359-366
8 p.
|
artikel
|
| 968 |
Infrared study of 1-octanol liquid structure
|
Paolantoni, Marco
|
|
2005
|
1-10 |
1-3 |
p. 169-178
10 p.
|
artikel
|
| 969 |
Inhibition of positronium formation by nitroso spin trap scavengers in methanol–water mixed solvents
|
Lévay, Béla
|
|
2004
|
1-10 |
1-3 |
p. 271-276
6 p.
|
artikel
|
| 970 |
Inner shell and valence shell electronic excitation of ClF3 by high energy electron impact. An investigation of potential barrier effects
|
Sze, K.H.
|
|
1989
|
1-10 |
1-3 |
p. 353-367
15 p.
|
artikel
|
| 971 |
In-situ profiling of dipole polarization distributions in poled nonlinear optical polymers with electrothermal and optical techniques
|
Bauer-Gogonea, Simona
|
|
1999
|
1-10 |
1-3 |
p. 297-310
14 p.
|
artikel
|
| 972 |
INS spectroscopic study of the 1:1 tetramethylpyrazine (TMP) squaric acid (H2SQ) complex
|
Prager, M.
|
|
2007
|
1-10 |
1-3 |
p. 148-153
6 p.
|
artikel
|
| 973 |
Intensities of CH-stretching overtones in 2-butenes
|
Turnbull, David M.
|
|
1995
|
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Interaction cetyltrimethylammonium bromide–DNA investigated by dielectric spectroscopy
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Interaction of a supersonic NO beam with static and resonant RF fields: Simple theoretical model to account for molecular interferences
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Interaction of multiporphyrin systems with molecular oxygen in liquid solutions: extra-ligation and screening effects
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Interaction of poly (ethylene oxide)–poly (propylene oxide)–poly (ethylene oxide) triblock copolymer of molecular weight 2800 with sodium dodecylsulfate (SDS) micelles: some physicochemical studies
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Interactions between simple radicals and water
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Interatonic potentials for XO+ and B31 states of intercombination cadmium line 326.1 nm broadened by Ar pressure
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Interconfigurational energies and ionization potentials: Test of a correlation energy functional
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Interface formation between C60 and diethynyl-Zn-porphyrinato investigated by SR-induced photoelectron and near-edge X-ray absorption (NEXAFS) spectroscopies
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Interference-effects in the laser-induced desorption of small molecules from surfaces: a model study
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Intermolecular dispersion interactions of normal alkanes with rare gas atoms: van der Waals complexes of n-pentane with helium, neon, and argon
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Intermolecular proton transfer induced by excess electron attachment to adenine(formic acid)
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Internal electric fields in vacuum-evaporated organic films as studied by electroabsorption spectroscopy
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Internal friction in the ultrafast folding of the tryptophan cage
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Internal rotation in Jahn–Teller coupled systems: The ethene and allene cations
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Inter-pigment interactions in the peridinin chlorophyll protein studied by global and target analysis of time resolved absorption spectra
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Interplay of creation, propagation, and relaxation of an excitation in a dimer
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Intraconfigurational transitions in tetrahedral d2 ions: on the expediency of the ligand field model for transition metal ions in high-oxidations states
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Intramolecular electron transfer in cyclopeptide involving tryptophan and tyrosine and corrected two-sphere model for solvent reorganization energy
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Intramolecular hydrogen bond in molecular and proton-transfer forms of Schiff bases
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Intramolecular motion in the tert-butyl radical as studied by muon spin rotation and level-crossing spectroscopy
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Intramolecular proton transfer and tunnelling reactions of hydroxyphenylbenzoxazole derivatives in Xenon at 15 K
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Intramolecular proton transfer in the ground and the two lowest-lying singlet excited states of 1-amino-3-propenal and related species
1
This paper is dedicated to Albert, son of M. Solà, born during the elaboration of this paper.
1
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Introductory to perspective series
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Investigating energy partitioning during photosynthesis using an expanded quantum yield convention
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Investigation of geminate recombination of radical ion pairs generated by dissociation of exciplexes in moderately polar solvents using the photoconductivity technique
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Investigation of the complex reaction coordinate of acid catalyzed amide hydrolysis from molecular dynamics simulations
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