| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio studies of the photophysics of 2-aminopurine
|
Perun, S.
|
|
2006
|
|
5-7 |
p. 1113-1121
|
artikel
|
| 2 |
An effective Hamiltonian for the short-time dynamics at a conical intersection
|
Burghardt, Irene
|
|
2006
|
|
5-7 |
p. 1081-1093
|
artikel
|
| 3 |
A new potential function form incorporating extended long-range behaviour: application to ground-state Ca2
|
Roy, Robert J. LE
|
|
2007
|
|
5-7 |
p. 663-677
|
artikel
|
| 4 |
A priori complete active space self consistent field localized orbitals: an application on linear polyenes
|
Angeli, Celestino
|
|
2006
|
|
5-7 |
p. 691-700
|
artikel
|
| 5 |
A study of the CF radical with PE and CIS spectroscopy: investigation of Rydberg states above the first ionization threshold
|
Innocenti, F.
|
|
2007
|
|
5-7 |
p. 755-769
|
artikel
|
| 6 |
A study of the NO radical with PE and CIS spectroscopy: investigation of NO(b3Π, 3p) and NO(b3Π, 4p) Rydberg states
|
Innocenti, F.
|
|
2007
|
|
5-7 |
p. 771-796
|
artikel
|
| 7 |
Asymptotic energy levels of a rigid asymmetric top†
|
Watson, James K. G.
|
|
2007
|
|
5-7 |
p. 679-688
|
artikel
|
| 8 |
A theoretical study of CoCN in the 3Φ electronic ground state
|
Hirano, Tsuneo
|
|
2007
|
|
5-7 |
p. 599-611
|
artikel
|
| 9 |
A theoretical study of the spin-forbidden reaction Fe(CO)4+CO → Fe(CO)5
|
Tsuchiya, T.
|
|
2006
|
|
5-7 |
p. 1123-1131
|
artikel
|
| 10 |
Bulk ferromagnetism in nitronyl nitroxide crystals: a first principles bottom-up comparative study of four bulk nitronyl nitroxide ferromagnets (KAXHAS, YOMYII, LICMIT and YUJNEW)
|
Deumal, Merce
|
|
2006
|
|
5-7 |
p. 857-873
|
artikel
|
| 11 |
Calculated versus measured product distributions of the OH+D2 reaction
|
Garcia, Ernesto
|
|
2006
|
|
5-7 |
p. 839-846
|
artikel
|
| 12 |
Canonical Watson-Crick base pair interactions in π → π* type triplet states
|
Noguera, M.
|
|
2006
|
|
5-7 |
p. 925-931
|
artikel
|
| 13 |
Characterization of the conical intersection of the visual pigment rhodopsin at the CASPT2//CASSCF/AMBER level of theory
|
Coto, P. B.
|
|
2006
|
|
5-7 |
p. 983-991
|
artikel
|
| 14 |
Chiral recognition in a single molecule: a study of homo and heterochiral butan-2,3-diol by Fourier transform microwave spectroscopy
|
Paul, J.
|
|
2007
|
|
5-7 |
p. 825-839
|
artikel
|
| 15 |
Competing ultrafast cis-trans isomerization and ring closure of cyclohepta-1,3-diene and cyclo-octa-1,3-diene
|
Fuss, W.
|
|
2006
|
|
5-7 |
p. 1133-1143
|
artikel
|
| 16 |
Conformationally restricted 2,5-diphenyloxazoles: failure of the electromer model for anomalous amplified spontaneous emission spikes
|
Saltiel, J.
|
|
2006
|
|
5-7 |
p. 957-969
|
artikel
|
| 17 |
Conical intersections and double excitations in time-dependent density functional theory
|
Levine, Benjamin G.
|
|
2006
|
|
5-7 |
p. 1039-1051
|
artikel
|
| 18 |
Conical intersections in solution: non-equilibrium versus equilibrium solvation
|
Spezia, Riccardo
|
|
2006
|
|
5-7 |
p. 903-914
|
artikel
|
| 19 |
Determination of all scattering phases and amplitudes in the photodissociation of a diatomic molecule
|
Smolin, Andrey G.
|
|
2007
|
|
5-7 |
p. 885-892
|
artikel
|
| 20 |
Development of the Hamiltonian and matrix elements for partially deuterated methoxy radical
|
Melnik, D.
|
|
2007
|
|
5-7 |
p. 529-540
|
artikel
|
| 21 |
Diode laser absorption spectroscopy of the ν2 fundamental band of propadienone formed in a pyrolysis jet
|
O'Sullivan, P. J.
|
|
2007
|
|
5-7 |
p. 727-732
|
artikel
|
| 22 |
Editorial
|
|
|
2007
|
|
5-7 |
p. 451-453
|
artikel
|
| 23 |
Electronic excitations in anti-aromatic dehydro[12]- and aromatic dehydro[18]annulenes: a time-dependent density functional theory study
|
Anand, Smriti
|
|
2006
|
|
5-7 |
p. 933-941
|
artikel
|
| 24 |
Energy storage capacity of polymeric nitrogen
|
Uddin, Jamal
|
|
2006
|
|
5-7 |
p. 745-749
|
artikel
|
| 25 |
Excited state intramolecular proton transfer in 1-(trifluoroacetylamino)naphthaquinone: a CASPT2//CASSCF computational study
|
Cembran, Alessandro
|
|
2006
|
|
5-7 |
p. 943-955
|
artikel
|
| 26 |
Experimental determination of dissociative recombination reaction pathways and absolute reaction cross-sections of CH2OH+, CD2OD+ and CD2[image omitted]
|
Hamberg, M.
|
|
2007
|
|
5-7 |
p. 899-906
|
artikel
|
| 27 |
FANTASIO: a versatile experimental set-up to investigate jet-cooled molecules
|
Herman, M.
|
|
2007
|
|
5-7 |
p. 815-823
|
artikel
|
| 28 |
Fourier transform emission spectroscopy of the Δv = 1 bands of the 18OH radical
|
Morino, I.
|
|
2007
|
|
5-7 |
p. 841-848
|
artikel
|
| 29 |
Fourier transform spectra of laser-induced fluorescence from the [image omitted] ion: reinvestigation of Fermi resonance effects
|
Varfalvy, N.
|
|
2007
|
|
5-7 |
p. 627-637
|
artikel
|
| 30 |
General-model-space state-universal coupled-cluster method: excitation energies of water
|
Li, Xiangzhu
|
|
2006
|
|
5-7 |
p. 661-676
|
artikel
|
| 31 |
Geometry optimization with QM/MM methods II: Explicit quadratic coupling
|
Vreven, T.
|
|
2006
|
|
5-7 |
p. 701-714
|
artikel
|
| 32 |
High-resolution investigation of the excited electronic states of CaSH and SrSH by laser excitation spectroscopy
|
Sheridan, P. M.
|
|
2007
|
|
5-7 |
p. 569-583
|
artikel
|
| 33 |
High-resolution laser spectroscopy and photodissociation dynamics of OH+
|
Rodgers, D. J.
|
|
2007
|
|
5-7 |
p. 849-860
|
artikel
|
| 34 |
Hula-twist photoisomerization of a styrene derivative examined by argon-matrix-infrared-spectroscopic method
|
Nakane, Norio
|
|
2006
|
|
5-7 |
p. 1009-1015
|
artikel
|
| 35 |
H/vinyl conical intersections of hexatrienes related to the hula-twist photoisomerization
|
Norton, Joseph E.
|
|
2006
|
|
5-7 |
p. 993-1008
|
artikel
|
| 36 |
Hyperfine structure in the electronic spectrum of ReO
|
Roberts, M. A.
|
|
2007
|
|
5-7 |
p. 917-921
|
artikel
|
| 37 |
Infrared photodissociation spectroscopy of protonated neurotransmitters in the gas phase
|
Macleod, N. A.
|
|
2007
|
|
5-7 |
p. 689-700
|
artikel
|
| 38 |
Interplay of methyl-group internal rotation and fine and hyperfine interaction in a free radical: Fourier transform microwave spectroscopy of the acetyl radical
|
Hirota, E.
|
|
2007
|
|
5-7 |
p. 455-466
|
artikel
|
| 39 |
Interpreting the excited states and decay processes of bichromophoric 1-phenyl-1,3-butadiene using CASSCF calculations
|
Ogliaro, Francois
|
|
2006
|
|
5-7 |
p. 1017-1032
|
artikel
|
| 40 |
Intramolecular charge transfer and reactivity of the norbornadiene cation radical: transition states and conical intersections
|
Zilberg, S.
|
|
2006
|
|
5-7 |
p. 1061-1068
|
artikel
|
| 41 |
Laser locked cavity ringdown spectroscopy of the (31-) local mode band system of H13C13CH
|
Guss, Joseph
|
|
2007
|
|
5-7 |
p. 807-813
|
artikel
|
| 42 |
Low lying quartet states in diacetylene, triacetylene and benzene radical cations
|
Komiha, N.
|
|
2007
|
|
5-7 |
p. 893-897
|
artikel
|
| 43 |
Mapping the intersection space of the ground and first excited states of fulvene
|
Bearpark, Michael J.
|
|
2006
|
|
5-7 |
p. 1033-1038
|
artikel
|
| 44 |
Michael Alfred Robb: a short biography
|
|
|
2006
|
|
5-7 |
p. 655-659
|
artikel
|
| 45 |
Microsolvation of a partially bonded complex by non-polar and weakly polar microsolvents: a microwave and ab initio study of HCN-SO3-Ar and HCN-SO3-CO
|
Brauer, C. S.
|
|
2007
|
|
5-7 |
p. 613-625
|
artikel
|
| 46 |
Microwave spectrum and structure of carbonyl gold iodide, OCAuI
|
Walker, N. R.
|
|
2007
|
|
5-7 |
p. 861-869
|
artikel
|
| 47 |
Modelling bis-(1-methylimidazol-2-yl)glyoxal, 'big', in complex ions [M(big)2]+n, M=Au, Pt, Cu, Re, Zn: a DFT study
|
Sarper, O.
|
|
2006
|
|
5-7 |
p. 833-838
|
artikel
|
| 48 |
Molecular factor analysis in atom-transfer reactions
|
Barroso, M.
|
|
2006
|
|
5-7 |
p. 731-743
|
artikel
|
| 49 |
Molecular line lists for modelling the opacity of cool stars
|
Tennyson, Jonathan
|
|
2007
|
|
5-7 |
p. 701-714
|
artikel
|
| 50 |
MS-CASPT2 analysis of the UV thermochromism of octamethyltrisilane
|
Piqueras, M. C.
|
|
2006
|
|
5-7 |
p. 1107-1112
|
artikel
|
| 51 |
Multireference perturbation theory applied to multiconfigurational problems: is the CASSCF step necessary?
|
Robinson, David
|
|
2006
|
|
5-7 |
p. 681-690
|
artikel
|
| 52 |
No title
|
|
|
2007
|
|
5-7 |
p. 1
|
artikel
|
| 53 |
Octacarbonyldivanadium: a highly unsaturated binuclear metal carbonyl
|
Li, Qian-Shu
|
|
2006
|
|
5-7 |
p. 763-775
|
artikel
|
| 54 |
Perturbation activated transitions in the high resolution infrared spectrum of C2H6: rotational constants and torsional splitting in the ground state
|
Lattanzi, F.
|
|
2007
|
|
5-7 |
p. 733-740
|
artikel
|
| 55 |
Publishers' Note
|
|
|
2007
|
|
5-7 |
p. 5
|
artikel
|
| 56 |
Rapid passage induced population transfer and coherences in the 8 micron spectrum of nitrous oxide
|
Duxbury, G.
|
|
2007
|
|
5-7 |
p. 741-754
|
artikel
|
| 57 |
Refinements in the description of excited VRT states of the water dimer
|
Harker, H. A.
|
|
2007
|
|
5-7 |
p. 513-527
|
artikel
|
| 58 |
Rotational analysis of the 2ν5 band of formaldehyde
|
Saha, S.
|
|
2007
|
|
5-7 |
p. 797-805
|
artikel
|
| 59 |
Rovibrational analysis of the 2ν3, 3ν3 and ν1 bands of CHCl2F measured at 170 and 298 K by high-resolution FTIR spectroscopy
|
Albert, Sieghard
|
|
2007
|
|
5-7 |
p. 541-558
|
artikel
|
| 60 |
Rules on the changes of approximate symmetry measures along reaction paths
|
Mezey, P. G.
|
|
2006
|
|
5-7 |
p. 723-729
|
artikel
|
| 61 |
Solvent polarity scales revisited: a ZINDO-PCM study of the solvatochromism of betaine-30
|
Caricato, Marco
|
|
2006
|
|
5-7 |
p. 875-887
|
artikel
|
| 62 |
Spectroscopic study of the 14NH radical in vibrationally excited levels of the X3Σ- state by far infrared laser magnetic resonance
|
Robinson, Andrew
|
|
2007
|
|
5-7 |
p. 639-662
|
artikel
|
| 63 |
Spectroscopy in slit supersonic jet discharges: fine and hyperfine structure calculations for asymmetric top radicals with multiple nuclear spins
|
Nesbitt, D. J.
|
|
2007
|
|
5-7 |
p. 467-475
|
artikel
|
| 64 |
Structure and dynamics of the high gerade Rydberg states of D2 in the vicinity of the adiabatic ionization threshold
|
Paul, TH. A.
|
|
2007
|
|
5-7 |
p. 871-883
|
artikel
|
| 65 |
Submillimetre-wave spectrum of NCS
|
Maeda, A.
|
|
2007
|
|
5-7 |
p. 477-495
|
artikel
|
| 66 |
Substituent and solvent influence on the nature of the oxyallyl intermediate in the rearrangement of bicyclo[3.1.0]hex-3-en-2-ones
|
Gomez, I.
|
|
2006
|
|
5-7 |
p. 889-901
|
artikel
|
| 67 |
Substituent controlled spectroscopy and excited state topography of retinal chromophore models: fluorinated and methoxy-substituted protonated Schiff bases
|
Conti, I.
|
|
2006
|
|
5-7 |
p. 915-924
|
artikel
|
| 68 |
The bending vibrations in 12C2H2: global vibration-rotation analysis
|
Robert, S.
|
|
2007
|
|
5-7 |
p. 559-568
|
artikel
|
| 69 |
The concept of regularized diabatic states for a general conical intersection
|
Koppel, H.
|
|
2006
|
|
5-7 |
p. 1069-1079
|
artikel
|
| 70 |
The high resolution Fourier-transform chemiluminescence spectrum of the HS2 radical
|
Ashworth, S. H.
|
|
2007
|
|
5-7 |
p. 715-725
|
artikel
|
| 71 |
The idea of a potential energy surface
|
Sutcliffe, B. T.
|
|
2006
|
|
5-7 |
p. 715-722
|
artikel
|
| 72 |
The magnetizability, rotational g tensor and quadrupole moment of the boron trihalides
|
Wilson, David J. D.
|
|
2006
|
|
5-7 |
p. 847-856
|
artikel
|
| 73 |
Theoretical study of the formation and isomerization of Al2H2
|
Dudley, Timothy J.
|
|
2006
|
|
5-7 |
p. 751-762
|
artikel
|
| 74 |
The photoionization dynamics of the three structural isomers of dichloroethene
|
Parkes, M. A.
|
|
2007
|
|
5-7 |
p. 907-916
|
artikel
|
| 75 |
The pure rotational spectrum of CrCN (X 6Σ+): an unexpected geometry and unusual spin interactions
|
Flory, M. A.
|
|
2007
|
|
5-7 |
p. 585-597
|
artikel
|
| 76 |
Thermodynamic functions of conformational changes I. A comparative first principles study of 1,2-disubstituted ethanes
|
Viskolcz, B.
|
|
2006
|
|
5-7 |
p. 795-803
|
artikel
|
| 77 |
The spin-coupled picture of clamped benzenes
|
Hill, J. Grant
|
|
2006
|
|
5-7 |
p. 677-680
|
artikel
|
| 78 |
Toward a precise determination of the acceptor switching splitting in the water dimer
|
Harker, H. A.
|
|
2007
|
|
5-7 |
p. 497-512
|
artikel
|
| 79 |
Transfer hydrogenation between ethane and ethene: a critical assessment of theoretical procedures
|
Miller, D. J.
|
|
2006
|
|
5-7 |
p. 777-794
|
artikel
|
| 80 |
Ultrafast two-step process in the non-adiabatic relaxation of the CH2[image omitted] molecule
|
Barbatti, Mario
|
|
2006
|
|
5-7 |
p. 1053-1060
|
artikel
|
| 81 |
Valence ionization spectra of 4π-electron molecules with low-lying satellites involving n-π* and π-π* transitions
|
Ehara, Masahiro
|
|
2006
|
|
5-7 |
p. 971-982
|
artikel
|
| 82 |
Wavepacket dynamics study of Cr(CO)5 after formation by photodissociation: relaxation through an (E ⊕ A) ⊗ e Jahn-Teller conical intersection
|
Worth, Graham A.
|
|
2006
|
|
5-7 |
p. 1095-1105
|
artikel
|
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