| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 2001 |
The role of water in solvating the hydrogen-bonding center of 2-(2′-hydroxyphenyl)benzoxazole
|
Abou-Zied, Osama K.
|
|
2007
|
1-10 |
1-3 |
p. 1-10
10 p.
|
artikel
|
| 2002 |
The rovibrational ν2 Raman spectrum of ammonia: a comparison of theory and experiment
|
Wormer, P.E.S.
|
|
1993
|
1-10 |
1-3 |
p. 189-206
18 p.
|
artikel
|
| 2003 |
The
r
Q
1 branch of carbodiimide, HNCNH, at 1.1 THz
1
This paper is dedicated to Professor Dr. Sigrid D. Peyerimhoff on the occasion of her 60th birthday.
1
|
Jabs, Wolfgang
|
|
1997
|
1-10 |
1-3 |
p. 77-91
15 p.
|
artikel
|
| 2004 |
The solid–solid interface: Explaining the high and unique photocatalytic reactivity of TiO2-based nanocomposite materials
|
Li, Gonghu
|
|
2007
|
1-10 |
1-3 |
p. 173-187
15 p.
|
artikel
|
| 2005 |
The solvation of Li+ and Na+ in acetonitrile from ab initio-derived many-body ion–solvent potentials
|
Spångberg, Daniel
|
|
2004
|
1-10 |
1-3 |
p. 165-176
12 p.
|
artikel
|
| 2006 |
The solvent shell structure of aqueous iodide: X-ray absorption spectroscopy and classical, hybrid QM/MM and full quantum molecular dynamics simulations
|
Pham, V.T.
|
|
2010
|
1-10 |
1-3 |
p. 24-29
6 p.
|
artikel
|
| 2007 |
The spin–orbit coupling in the bond formation region of the electronic ground states of
O
3
+
,
S
3
+
and
SO
2
+
|
Navizet, Isabelle
|
|
2006
|
1-10 |
1-3 |
p. 251-255
5 p.
|
artikel
|
| 2008 |
The steady-state Green's function theory in monomolecular reactions
|
Jenkins, Olga B.
|
|
1998
|
1-10 |
1-3 |
p. 121-151
31 p.
|
artikel
|
| 2009 |
The structure and vibrational spectra of the 2,5-dimethylpyrazine (2,5-DMP) 1:1 adduct with 2,5-dichloro-3,6-dihydroxy-p-benzoquinone (CLA)
|
Pawlukojć, A.
|
|
2011
|
1-10 |
1-3 |
p. 34-39
6 p.
|
artikel
|
| 2010 |
The structures and electronic properties of La
n
and La
n
O (n
=2–12) clusters
|
Yang, Z.
|
|
2009
|
1-10 |
1-3 |
p. 82-91
10 p.
|
artikel
|
| 2011 |
The theory of Forster-type migration between clusters of strongly interacting molecules: application to light-harvesting complexes of purple bacteria
|
Novoderezhkin, V.I.
|
|
1996
|
1-10 |
1-3 |
p. 203-214
12 p.
|
artikel
|
| 2012 |
The theory of the diffusion-controlled reaction A + B → O with arbitrary concentrations of reagents
|
Golubkov, M.G.
|
|
1994
|
1-10 |
1-3 |
p. 171-176
6 p.
|
artikel
|
| 2013 |
The thermodynamic stability of hydrogen bonded and cation bridged complexes of humic acid models—A theoretical study
|
Aquino, Adelia J.A.
|
|
2008
|
1-10 |
1-3 |
p. 69-76
8 p.
|
artikel
|
| 2014 |
The use of Coulomb-attenuated methods for the calculation of electronic circular dichroism spectra
|
Shcherbin, Dmitry
|
|
2008
|
1-10 |
1-3 |
p. 234-243
10 p.
|
artikel
|
| 2015 |
The use of Gaussian spinors in relativistic electronic structure calculations: the effect of the boundary of the finite nucleus of uniform proton charge distribution
1
This paper is dedicated to Professor Sigrid Peyerimhoff on the occasion of her 60th birthday.
1
|
Ishikawa, Yasuyuki
|
|
1997
|
1-10 |
1-3 |
p. 239-246
8 p.
|
artikel
|
| 2016 |
The use of locally dense basis sets in correlated NMR chemical shielding calculations
|
Chesnut, D.B.
|
|
1996
|
1-10 |
1-3 |
p. 153-158
6 p.
|
artikel
|
| 2017 |
The valence orbital momentum distributions and binding energy spectra of dimethyl ether by electron momentum spectroscopy: An investigation of the methyl inductive effect
|
Clark, S.A.C.
|
|
1989
|
1-10 |
1-3 |
p. 407-426
20 p.
|
artikel
|
| 2018 |
The vibrational and temperature dependence of the magnetic properties of the oxonium ion (H3O+)
|
Sauer, Stephan P.A
|
|
1994
|
1-10 |
1-3 |
p. 1-11
11 p.
|
artikel
|
| 2019 |
The vibrational spectrum of (H2O)2: comparison between anharmonic ab initio calculations and neon matrix infrared data between 9000 and 90 cm−1
|
Bouteiller, Y.
|
|
2004
|
1-10 |
1-3 |
p. 1-12
12 p.
|
artikel
|
| 2020 |
The vibrational spectrum of the water dimer: Comparison between anharmonic ab initio calculations and neon matrix infrared data between 14,000 and 90cm−1
|
Bouteiller, Y.
|
|
2011
|
1-10 |
1-3 |
p. 29-40
12 p.
|
artikel
|
| 2021 |
The vibrational spectrum of the water trimer: Comparison between anharmonic ab initio calculations and neon matrix infrared data between 11,000 and 90cm−1
|
Tremblay, B.
|
|
2010
|
1-10 |
1-3 |
p. 27-36
10 p.
|
artikel
|
| 2022 |
Third-order microscopic nonlinearities of very long chain polyenes: saturation phenomena and conformational effects
|
Ledoux, I.
|
|
1999
|
1-10 |
1-3 |
p. 1-16
16 p.
|
artikel
|
| 2023 |
Third-order nonlinear optical properties of a new type of D–π–D unsymmetrical phenoxazinium chloride with resonance structures
|
Ge, Jian-Feng
|
|
2011
|
1-10 |
1-3 |
p. 74-79
6 p.
|
artikel
|
| 2024 |
Third-order nonlinear optical properties of porphyrazine, phthalocyanine and naphthalocyanine germanium derivatives: Demonstrating the effect of π-conjugation length on third-order optical nonlinearity of two-dimensional molecules
|
Nalwa, Hari Singh
|
|
1999
|
1-10 |
1-3 |
p. 17-26
10 p.
|
artikel
|
| 2025 |
Thomas–Reiche–Kuhn populations in alkanes
|
Lazzeretti, P.
|
|
1999
|
1-10 |
1-3 |
p. 75-85
11 p.
|
artikel
|
| 2026 |
Three-dimensional wave packet dynamics of H2
+D2 reaction
|
Song, Hongwei
|
|
2011
|
1-10 |
1-3 |
p. 72-79
8 p.
|
artikel
|
| 2027 |
Threshold electron attachment and electron impact ionization involving oxygen dimers
|
Kreil, J.
|
|
1998
|
1-10 |
1-3 |
p. 459-473
|
artikel
|
| 2028 |
Threshold photoelectron spectra of tetrahydrofuran over the energy range 9–29eV
|
Dampc, Marcin
|
|
2009
|
1-10 |
1-3 |
p. 77-81
5 p.
|
artikel
|
| 2029 |
Time-dependent density functional study of the electronic spectra of oligoacenes in the charge states −1, 0, +1, and +2
|
Malloci, G.
|
|
2007
|
1-10 |
1-3 |
p. 43-58
16 p.
|
artikel
|
| 2030 |
Time-dependent density functional theory determination of the absorption spectra of naphthoquinones
|
Jacquemin, Denis
|
|
2006
|
1-10 |
1-3 |
p. 324-332
9 p.
|
artikel
|
| 2031 |
Time-dependent multiconfiguration theory for ultrafast electronic dynamics of molecules in an intense laser field: Electron correlation and energy redistribution among natural orbitals
|
Kato, Tsuyoshi
|
|
2009
|
1-10 |
1-3 |
p. 46-53
8 p.
|
artikel
|
| 2032 |
Time-dependent quantum study of the kinetics of the O(1D)+HBr reaction
|
Gogtas, Fahrettin
|
|
2006
|
1-10 |
1-3 |
p. 421-427
7 p.
|
artikel
|
| 2033 |
Time resolution of ion pair formation in poly(N-vinylcarbazole)
|
Nešṗrek, S.
|
|
1993
|
1-10 |
1-3 |
p. 415-422
8 p.
|
artikel
|
| 2034 |
Time-resolved entanglement of bound and dissociative atoms and molecules
|
Mishima, K.
|
|
2004
|
1-10 |
1-3 |
p. 219-227
9 p.
|
artikel
|
| 2035 |
Time-resolved infrared absorption study of nine TiO2 photocatalysts
|
Yamakata, Akira
|
|
2007
|
1-10 |
1-3 |
p. 133-137
5 p.
|
artikel
|
| 2036 |
Time-resolved infrared spectroscopy of the lowest triplet state of thymine and thymidine
|
Hare, Patrick M.
|
|
2008
|
1-10 |
1-3 |
p. 383-392
10 p.
|
artikel
|
| 2037 |
Time-resolved LIF spectroscopy on N2(A) metastable in a He/N2 pulsed rf discharge
|
De Benedictis, S.
|
|
1993
|
1-10 |
1-3 |
p. 547-560
14 p.
|
artikel
|
| 2038 |
Time-resolved resonance Raman and molecular orbital studies of charge separation and intramolecular reorganisation
|
Scholes, Gregory D.
|
|
1998
|
1-10 |
1-3 |
p. 21-34
14 p.
|
artikel
|
| 2039 |
Time-resolved resonance Raman study of intermediates generated after photodissociation of wild-type and mutant co-myoglobins
|
Nakashima, Satoru
|
|
1998
|
1-10 |
1-3 |
p. 323-336
14 p.
|
artikel
|
| 2040 |
Time-resolved spectroscopy of wild-type and mutant Green Fluorescent Proteins reveals excited state deprotonation consistent with fluorophore-protein interactions
|
Lossau, H.
|
|
1996
|
1-10 |
1-3 |
p. 1-16
16 p.
|
artikel
|
| 2041 |
Time resolved spectroscopy on Pigment Yellow 101 in solid state
|
Staudt, H.
|
|
2008
|
1-10 |
1-3 |
p. 462-471
10 p.
|
artikel
|
| 2042 |
Time resolved studies of dual emission and photoinduced energy transfer in a Tris methoxy coumarin derivative of a cryptand and its complex with Tb(NO3)3
|
Samanta, Subhodip
|
|
2006
|
1-10 |
1-3 |
p. 392-402
11 p.
|
artikel
|
| 2043 |
TiO2 nanopowders doped with boron and nitrogen for photocatalytic applications
|
Gombac, V.
|
|
2007
|
1-10 |
1-3 |
p. 111-123
13 p.
|
artikel
|
| 2044 |
Titanium coverage on a single-wall carbon nanotube: molecular dynamics simulations
|
Oymak, Hüseyin
|
|
2004
|
1-10 |
1-3 |
p. 277-283
7 p.
|
artikel
|
| 2045 |
α-Tocopherol impact on oxy-radical induced free radical decomposition of DMSO: Spin trapping EPR and theoretical studies
|
Jerzykiewicz, Maria
|
|
2011
|
1-10 |
1-3 |
p. 27-34
8 p.
|
artikel
|
| 2046 |
Torsional broadening in absorption and emission spectra of bithiophene as calculated by time-dependent density functional theory
|
Beenken, Wichard J.D.
|
|
2008
|
1-10 |
1-3 |
p. 250-255
6 p.
|
artikel
|
| 2047 |
Total fragmentation of SbCl3 by multiphoton dissociation in the UV
|
Haunert, G.
|
|
1999
|
1-10 |
1-3 |
p. 381-390
10 p.
|
artikel
|
| 2048 |
Toward ab-initio simulations of multiple ionization processes in intense laser field
|
Nguyen-Dang, Thanh-Tung
|
|
2009
|
1-10 |
1-3 |
p. 71-84
14 p.
|
artikel
|
| 2049 |
Towards a higher-order description of Jahn–Teller coupling effects in molecular spectroscopy: The
A
∼
2
E
″
state of NO3
|
Faraji, Shirin
|
|
2008
|
1-10 |
1-3 |
p. 110-119
10 p.
|
artikel
|
| 2050 |
Towards an understanding of escape rate and state dependent diffusion for a quantum dissipative system
|
Shit, Anindita
|
|
2011
|
1-10 |
1-3 |
p. 56-72
17 p.
|
artikel
|
| 2051 |
Towards automated multi-dimensional quantum dynamical investigations of double-minimum potentials: Principles and example applications
|
Sielk, Jan
|
|
2011
|
1-10 |
1-3 |
p. 1-8
8 p.
|
artikel
|
| 2052 |
Towards constructing one-bit binary adder in excitable chemical medium
|
Lacy Costello, Ben De
|
|
2011
|
1-10 |
1-3 |
p. 88-99
12 p.
|
artikel
|
| 2053 |
Towards the characterization of energy-transfer processes in organic donor–acceptor dyads based on triphenyldiamine and perylenebisimides
|
Scharf, Ch.
|
|
2006
|
1-10 |
1-3 |
p. 403-409
7 p.
|
artikel
|
| 2054 |
Transformation of the helium atom Schrödinger equation into integral form
|
Hameka, Hendrik F.
|
|
1998
|
1-10 |
1-3 |
p. 61-72
12 p.
|
artikel
|
| 2055 |
Transient behavior of 2-(2′,4′-dinitrobenzyl)pyridine photochromism studied by ultrafast laser spectroscopy
|
Mitra, S.
|
|
2004
|
1-10 |
1-3 |
p. 185-189
5 p.
|
artikel
|
| 2056 |
Transition energies and oscillator strength calculated for d–s symmetry-forbidden electronic transition for Cu+ impurities in sodium fluoride host lattice
|
Uhl, Elmar
|
|
2011
|
1-10 |
1-3 |
p. 102-106
5 p.
|
artikel
|
| 2057 |
Transition metal sandwich molecules with large (C
n
, n
⩾24) zigzag poly aromatic hydrocarbons
|
Philpott, Michael R.
|
|
2008
|
1-10 |
1-3 |
p. 69-82
14 p.
|
artikel
|
| 2058 |
Transition state theory in liquids beyond planar dividing surfaces
|
Hernandez, Rigoberto
|
|
2010
|
1-10 |
1-3 |
p. 270-276
7 p.
|
artikel
|
| 2059 |
Translational energy distributions in the photodissociation of fluorobenzene
|
Vázquez, Saulo A.
|
|
2008
|
1-10 |
1-3 |
p. 219-225
7 p.
|
artikel
|
| 2060 |
Translational spectroscopy of H− produced by collision induced dissociation of H3
+ on He
|
Martinez, H.
|
|
1996
|
1-10 |
1-3 |
p. 299-304
6 p.
|
artikel
|
| 2061 |
Transport coefficients for NO+ ions in helium gas: a test of the NO+He interaction potential
|
Viehland, Larry A.
|
|
1996
|
1-10 |
1-3 |
p. 1-15
15 p.
|
artikel
|
| 2062 |
Transport properties of some polyatomic gases from isotropic and effective pair potential energies (Part II)
|
Moghadasi, Jalil
|
|
2004
|
1-10 |
1-3 |
p. 229-240
12 p.
|
artikel
|
| 2063 |
Transport, thermodynamic, and structural properties of fluid ammonia using a new intermolecular potential: The inversion method and molecular dynamics simulation
|
Abbaspour, Mohsen
|
|
2011
|
1-10 |
1-3 |
p. 121-127
7 p.
|
artikel
|
| 2064 |
Trapping kinetics in isolated cyanobacterial PS I complexes
|
Slavov, Chavdar
|
|
2009
|
1-10 |
1-3 |
p. 163-170
8 p.
|
artikel
|
| 2065 |
Treanor pumping of CO initiated by CO laser excitation
|
Urban, W.
|
|
1989
|
1-10 |
1-3 |
p. 389-399
|
artikel
|
| 2066 |
Triplet energy exchange between fluorescent and phosphorescent organic molecules in a solid state matrix
|
Kalinowski, J.
|
|
2004
|
1-10 |
1-3 |
p. 39-48
10 p.
|
artikel
|
| 2067 |
Triplet quantum yield determination by picosecond laser double-pulse fluorescence excitation
|
Reindl, S.
|
|
1996
|
1-10 |
1-3 |
p. 429-438
10 p.
|
artikel
|
| 2068 |
Tunneling splittings in vibrational spectra of non-rigid molecules:
|
Benderskii, V.A.
|
|
1998
|
1-10 |
1-3 |
p. 153-172
20 p.
|
artikel
|
| 2069 |
Tunneling splittings in vibrational spectra of non-rigid molecules
|
Benderskii, V.A.
|
|
1998
|
1-10 |
1-3 |
p. 173-194
22 p.
|
artikel
|
| 2070 |
Tunneling time in fluctuating symmetric double wells: Suppression and enhancement of tunneling by spatial symmetry-preserving perturbations
|
Kar, Susmita
|
|
2011
|
1-10 |
1-3 |
p. 23-32
10 p.
|
artikel
|
| 2071 |
Two and multilevel spectral switching of single molecules in polystyrene at room temperature
|
Stracke, Frank
|
|
2004
|
1-10 |
1-3 |
p. 153-164
12 p.
|
artikel
|
| 2072 |
Two- and three-state conical intersections in the uracil cation
|
Matsika, Spiridoula
|
|
2008
|
1-10 |
1-3 |
p. 356-362
7 p.
|
artikel
|
| 2073 |
Two-color multiphoton dissociation/ionization of jet-cooled CrIII(acac)3 and Cr0(CO)6. Appearance energies of Cr atom
|
Mikami, Naohiko
|
|
1988
|
1-10 |
1-3 |
p. 161-171
11 p.
|
artikel
|
| 2074 |
Two-dimensional electronic correlation spectroscopy of the nπ∗ and ππ∗ protein backbone transitions: A simulation study
|
Li, Zhenyu
|
|
2007
|
1-10 |
1-3 |
p. 29-36
8 p.
|
artikel
|
| 2075 |
Two-dimensional electronic photon echoes of a double band J-aggregate: Quantum oscillatory motion versus exciton relaxation
|
Milota, F.
|
|
2009
|
1-10 |
1-3 |
p. 45-53
9 p.
|
artikel
|
| 2076 |
Two-dimensional electronic spectroscopy and photosynthesis: Fundamentals and applications to photosynthetic light-harvesting
|
Schlau-Cohen, Gabriela S.
|
|
2011
|
1-10 |
1-3 |
p. 1-22
22 p.
|
artikel
|
| 2077 |
Two dimensional infrared spectroscopy and relaxation of aqueous cyanide
|
Kuo, Chun-Hung
|
|
2007
|
1-10 |
1-3 |
p. 21-28
8 p.
|
artikel
|
| 2078 |
Two kinds of excimers in α-perylene and pyrene crystals: Origin of Y and V emissions
|
Sumi, H.
|
|
1989
|
1-10 |
1-3 |
p. 433-449
|
artikel
|
| 2079 |
Two-photon photoemission from ex-situ prepared butanethiol SAMs on Au (111)
|
Heinemann, N.
|
|
2011
|
1-10 |
1-3 |
p. 1-4
4 p.
|
artikel
|
| 2080 |
Two state electron model for geminate recombination of electron–ion pairs in liquid isooctane
|
Lukin, L.V.
|
|
2011
|
1-10 |
1-3 |
p. 58-67
10 p.
|
artikel
|
| 2081 |
Two-state model of excess electron relaxation and geminate recombination in water and aqueous solutions
|
Fedorenko, S.G.
|
|
2010
|
1-10 |
1-3 |
p. 43-54
12 p.
|
artikel
|
| 2082 |
Two-temperature models for nitrogen dissociation
|
da Silva, M. Lino
|
|
2007
|
1-10 |
1-3 |
p. 275-287
13 p.
|
artikel
|
| 2083 |
Ultrafast charge transfer dynamics in 2-aminopurine modified double helical DNA
|
Manoj, P.
|
|
2008
|
1-10 |
1-3 |
p. 333-338
6 p.
|
artikel
|
| 2084 |
Ultrafast dynamics in noble metal clusters: The role of internal vibrational redistribution
|
Bonačić-Koutecký, Vlasta
|
|
2008
|
1-10 |
1-3 |
p. 111-117
7 p.
|
artikel
|
| 2085 |
Ultrafast dynamics of heat flow across molecules
|
Wang, Zhaohui
|
|
2008
|
1-10 |
1-3 |
p. 31-44
14 p.
|
artikel
|
| 2086 |
Ultrafast dynamics of N–H and O–H stretching excitations in hydrated DNA oligomers
|
Szyc, Łukasz
|
|
2009
|
1-10 |
1-3 |
p. 36-44
9 p.
|
artikel
|
| 2087 |
Ultrafast dynamics of transition metal carbonyls.
|
Gutmann, Michael
|
|
1998
|
1-10 |
1-3 |
p. 317-329
|
artikel
|
| 2088 |
Ultrafast electron and lattice dynamics in semiconductors at high excited carrier densities
|
Callan, J.Paul
|
|
2000
|
1-10 |
1-3 |
p. 167-179
13 p.
|
artikel
|
| 2089 |
Ultrafast electron dynamics at surfaces probed by resonant Auger spectroscopy
|
Wurth, W
|
|
2000
|
1-10 |
1-3 |
p. 141-149
9 p.
|
artikel
|
| 2090 |
Ultrafast electronic and vibrational dynamics of stabilized A state mutants of the green fluorescent protein (GFP): Snipping the proton wire
|
Stoner-Ma, Deborah
|
|
2008
|
1-10 |
1-3 |
p. 193-200
8 p.
|
artikel
|
| 2091 |
Ultrafast electronic relaxation of excited state vitamin B12 in the gas phase
|
Shafizadeh, Niloufar
|
|
2008
|
1-10 |
1-3 |
p. 2-6
5 p.
|
artikel
|
| 2092 |
Ultrafast electron transfer reactions initiated by excited CT states of push–pull perylenes
|
Miller, Scott E.
|
|
2002
|
1-10 |
1-3 |
p. 167-183
17 p.
|
artikel
|
| 2093 |
Ultrafast excitation process in NaNH3: a combined theoretical and experimental analysis
|
de Vivie-Riedle, R.
|
|
1997
|
1-10 |
1-3 |
p. 299-308
10 p.
|
artikel
|
| 2094 |
Ultrafast excited-state dynamics of ferrocene-bridge-acceptor system
|
Mohammed, Omar F.
|
|
2010
|
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Ultrafast excited-state dynamics of RNA and DNA C tracts
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Ultrafast excited state dynamics of the bi- and termolecular stilbene-viologen charge-transfer complexes assembled via host–guest interactions
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Ultrafast generation/annihilation dynamics of the tert-butyl carbocation in sulfuric acid as studied by Raman band shape analysis
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Watanabe, Daisuke
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Ultrafast induced excited state absorption in organically doped xerogels
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Ultrafast intermolecular electron transfer in coumarin–hydrazine system
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Ultrafast laser excitation and rotational de-excitation of cis-stilbene
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Ultrafast optical relaxation dynamics in metallic nanoparticles: from bulk-like toward spatial confinement regime
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Ultrafast photoinduced processes in polyatomic molecules: Electronic structure, dynamics and spectroscopy (in honour of Wolfgang Domcke)
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Ultrafast pump-probe spectroscopy of linear molecular aggregates: Effects of exciton coherence and thermal dephasing
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Ultrafast quenching of tryptophan fluorescence in proteins: Interresidue and intrahelical electron transfer
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Ultrafast resonance energy transfer from a site-specifically attached fluorescent chromophore reveals the folding of the N-terminal domain of CP29
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Ultrafast spectroscopy of a dense potassium vapor
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Ultrafast time-resolved absorption spectroscopy of geometric isomers of carotenoids
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Ultrafast transient grating scattering studies of carrier dynamics at a silicon surface
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Ultrafast UV photon echo peak shift and fluorescence up conversion studies of non-polar solvation dynamics
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Ultrafast vibrational dynamics and anharmonic couplings of hydrogen-bonded dimers in solution
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Ultrafast vibrational dynamics of interfacial water
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Ultrafast vibrational excitation transfer and vibrational cooling of propionic acid dimers investigated with IR-pump IR-probe spectroscopy
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Ultrafast vibrational relaxation of liquid H2O following librational combination band excitation
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Ultrafast vibrational spectroscopy and relaxation in polyatomic molecules: Potential for molecular parallel computing
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Ultrasonic studies of dynamics of critical concentration fluctuations in benzonitrile–isooctane mixture
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Ultraviolet absorption spectrum and cross-sections of vinyl (C2H3) radical in the 225–238 nm region
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Ultraviolet photoelectron spectra of mono-metal endohedral fullerene Er@C82 (I)
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Understanding the origin of photoluminescence in disordered Ca0.60Sr0.40WO4: An experimental and first-principles study
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Understanding the photophysics of 4-nitro-1-hydroxy-2-naphthoic acid: A controlled excited state proton transfer
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Unified theory for a receptor system with a distributed binding affinity to substrates
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Uniting extrinsic vectorization and shell structure for efficient SIMD evaluation of electron repulsion integrals
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Use of a convenient size-extensive normalization in multi-reference coupled cluster (MRCC) theory with incomplete model space: A novel valence universal MRCC formulation
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Use of auxiliary functions in calculation of multicenter electronic attraction, electric field and electric field gradient integrals of screened and nonscreened Coulomb potentials over noninteger n Slater orbitals
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Using lanthanides as probes for polyelectrolyte–metal ion interactions. Hydration changes on binding of trivalent cations to nucleotides and nucleic acids
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Using Monte Carlo simulation to compute osmotic coefficients of aqueous solutions of ionic liquids
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Using symmetry in the framework of the incremental scheme: Molecular applications
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Using triazine as coupling unit for intramolecular ferromagnetic coupling of multiradicals
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UV photodissociation of N-methylpyrrole: The role of 1πσ∗ states in non-hydride heteroaromatic systems
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Valence and core photoionization dynamics of acetylene by TD-DFT continuum approach
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Valence photoionization of C6H6 by the B-spline one-centre expansion density functional method
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Variable temperature ion trap studies of CH4
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Vectorial photoinduced electron transfer in alternating Langmuir–Blodgett films of phytochlorin–[60]fullerene dyad and regioregular poly(3-hexylthiophene)
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Velocity map imaging of the photolysis of n-C4H9Br in UV region
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Verification of theoretical models of chemical exchange reactions on the basis of quasiclassical trajectory calculations
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Vibrational and thermodynamic properties and molecular motions in the incommensurate crystal of morpholinium tetrafluoroborate studied by 1H NMR
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Vibrational and unimolecular dissociation of mixed solvent cluster ions: Na+((CH3)2CO)
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Vibrational coherence in excited state decay: the role of the type of electron-vibrational interactions
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Vibrational contributions to the dynamic electric properties of the NaF molecule
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Vibrational deactivation of F2(ν=1,j=0) by 1H at very low energy
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Vibrational dephasing in bromocyclohexane: how to separate contributions from different mechanisms
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Vibrational distributions in N2 with an improved calculation of energy levels using the RKR method
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Vibrational dynamics and molecular structure of 1H- and 3H-1,2,3-triazolo[4,5-b]pyridine and its methyl-derivatives based on DFT chemical quantum calculations
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Vibrational enhancement of H atom transfer near an enzyme active site: An inverse classical control study
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Vibrational population relaxation of hydrogen-bonded phenol complexes in solution: Investigation by ultrafast infrared pump–probe spectroscopy
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Vibrational spectra of methyllithium and its aggregates: a new interpretation from ab initio anharmonic calculations
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Vibrational spectra of stannane: Harmonic force field, Raman and IR intensities from ab initio correlated wavefunctions
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Vibrational spectroscopy for glycine adsorbed on silicon clusters: Harmonic and anharmonic calculations for models of the Si(100)-2×1 surface
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Vibrational study of intramolecular hydrogen bonding in o-hydroxybenzoyl compounds
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Wavelength-independent ultrafast dynamics and coherent oscillation of a metal–carbon stretch vibration in photodissociation of Cr(CO)6 in the region of 270–345nm
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