| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio DFT study of Z–E isomerization pathways of N–benzylideneaniline
|
Gaenko, Alexander V.
|
|
|
118 |
1 |
p. 271-279
|
artikel
|
| 2 |
Ab initio DFT study of Z–E isomerization pathways of N–benzylideneaniline
|
Gaenko, Alexander V.
|
|
2007
|
118 |
1 |
p. 271-279
|
artikel
|
| 3 |
About the intrinsic photochemical properties of the 11-cis retinal chromophore: computational clues for a trap state and a lever effect in Rhodopsin catalysis
|
Cembran, Alessandro
|
|
2007
|
118 |
1 |
p. 173-183
|
artikel
|
| 4 |
About the intrinsic photochemical properties of the 11-cis retinal chromophore: computational clues for a trap state and a lever effect in Rhodopsin catalysis
|
Cembran, Alessandro
|
|
|
118 |
1 |
p. 173-183
|
artikel
|
| 5 |
A computer simulation of model discotic dimers
|
Miglioli, Isabella
|
|
2007
|
118 |
1 |
p. 203-210
|
artikel
|
| 6 |
A computer simulation of model discotic dimers
|
Miglioli, Isabella
|
|
|
118 |
1 |
p. 203-210
|
artikel
|
| 7 |
A multireference perturbation theory study on the vertical electronic spectrum of thiophene
|
Pastore, Mariachiara
|
|
2007
|
118 |
1 |
p. 35-46
|
artikel
|
| 8 |
A multireference perturbation theory study on the vertical electronic spectrum of thiophene
|
Pastore, Mariachiara
|
|
|
118 |
1 |
p. 35-46
|
artikel
|
| 9 |
An analytical second-order description of the S0/S1 intersection seam: fulvene revisited
|
Sicilia, Fabrizio
|
|
2007
|
118 |
1 |
p. 241-251
|
artikel
|
| 10 |
An analytical second-order description of the S0/S1 intersection seam: fulvene revisited
|
Sicilia, Fabrizio
|
|
|
118 |
1 |
p. 241-251
|
artikel
|
| 11 |
A tunable QM/MM approach to chemical reactivity, structure and physico-chemical properties prediction
|
Altoè, Piero
|
|
|
118 |
1 |
p. 219-240
|
artikel
|
| 12 |
A tunable QM/MM approach to chemical reactivity, structure and physico-chemical properties prediction
|
Altoè, Piero
|
|
2007
|
118 |
1 |
p. 219-240
|
artikel
|
| 13 |
Bosonic helium clusters doped by alkali metal cations: interaction forces and analysis of their most stable structures
|
Marinetti, F.
|
|
|
118 |
1 |
p. 53-65
|
artikel
|
| 14 |
Bosonic helium clusters doped by alkali metal cations: interaction forces and analysis of their most stable structures
|
Marinetti, F.
|
|
2007
|
118 |
1 |
p. 53-65
|
artikel
|
| 15 |
C6 dispersion coefficients from reduced dipole pseudospectra
|
Figari, Giuseppe
|
|
2007
|
118 |
1 |
p. 107-112
|
artikel
|
| 16 |
Effects of protonation on proton transfer processes in Watson–Crick adenine–thymine base pair
|
Noguera, M.
|
|
|
118 |
1 |
p. 113-121
|
artikel
|
| 17 |
Effects of protonation on proton transfer processes in Watson–Crick adenine–thymine base pair
|
Noguera, M.
|
|
2007
|
118 |
1 |
p. 113-121
|
artikel
|
| 18 |
Effects of water re-location and cavity trimming on the CASPT2//CASSCF/AMBER excitation energy of Rhodopsin
|
Strambi, Angela
|
|
|
118 |
1 |
p. 185-191
|
artikel
|
| 19 |
Effects of water re-location and cavity trimming on the CASPT2//CASSCF/AMBER excitation energy of Rhodopsin
|
Strambi, Angela
|
|
2007
|
118 |
1 |
p. 185-191
|
artikel
|
| 20 |
Electronic excitation in a syn-tetrasilane: 1,1,2,2,3,3, 4,4-octamethyltetrasilacyclopentane
|
Crespo, Raül
|
|
2007
|
118 |
1 |
p. 81-87
|
artikel
|
| 21 |
Electronic excitation in a syn-tetrasilane: 1,1,2,2,3,3, 4,4-octamethyltetrasilacyclopentane
|
Crespo, Raül
|
|
|
118 |
1 |
p. 81-87
|
artikel
|
| 22 |
Germyl mesolytic dissociations in the allylgermane and penta- 2,4-dienylgermane radical anions. A theoretical study
|
Antoniotti, Paola
|
|
2007
|
118 |
1 |
p. 253-264
|
artikel
|
| 23 |
Germyl mesolytic dissociations in the allylgermane and penta- 2,4-dienylgermane radical anions. A theoretical study
|
Antoniotti, Paola
|
|
|
118 |
1 |
p. 253-264
|
artikel
|
| 24 |
Improved direct diabatization and coupled potential energy surfaces for the photodissociation of ammonia
|
Li, Zhen Hua
|
|
2007
|
118 |
1 |
p. 9-24
|
artikel
|
| 25 |
Intramolecular interactions and cis peptidic bonds
|
Loos, Pierre-François
|
|
2007
|
118 |
1 |
p. 165-171
|
artikel
|
| 26 |
Intramolecular interactions and cis peptidic bonds
|
Loos, Pierre-François
|
|
|
118 |
1 |
p. 165-171
|
artikel
|
| 27 |
Magnetotropicity of phosphole and its arsenic analogue
|
Pelloni, Stefano
|
|
2007
|
118 |
1 |
p. 89-97
|
artikel
|
| 28 |
Magnetotropicity of phosphole and its arsenic analogue
|
Pelloni, Stefano
|
|
|
118 |
1 |
p. 89-97
|
artikel
|
| 29 |
New computational evidence for the catalytic mechanism of carbonic anhydrase
|
Miscione, Gian Pietro
|
|
2007
|
118 |
1 |
p. 193-201
|
artikel
|
| 30 |
New computational evidence for the catalytic mechanism of carbonic anhydrase
|
Miscione, Gian Pietro
|
|
|
118 |
1 |
p. 193-201
|
artikel
|
| 31 |
Nonlinear optical properties of C60 with explicit time-dependent electron dynamics
|
Jones, Garth A.
|
|
|
118 |
1 |
p. 99-106
|
artikel
|
| 32 |
Nonlinear optical properties of C60 with explicit time-dependent electron dynamics
|
Jones, Garth A.
|
|
2007
|
118 |
1 |
p. 99-106
|
artikel
|
| 33 |
Potential energy functions for an intramolecular proton transfer reaction in the ground and excited state
|
Cembran, Alessandro
|
|
2007
|
118 |
1 |
p. 211-218
|
artikel
|
| 34 |
Potential energy functions for an intramolecular proton transfer reaction in the ground and excited state
|
Cembran, Alessandro
|
|
|
118 |
1 |
p. 211-218
|
artikel
|
| 35 |
Potential energy surface and kinetics of the helix–coil transition in a 33-peptide
|
Brancolini, Giorgia
|
|
|
118 |
1 |
p. 25-34
|
artikel
|
| 36 |
Potential energy surface and kinetics of the helix–coil transition in a 33-peptide
|
Brancolini, Giorgia
|
|
2007
|
118 |
1 |
p. 25-34
|
artikel
|
| 37 |
Preface
|
Garavelli, Marco
|
|
2007
|
118 |
1 |
p. 1-7
|
artikel
|
| 38 |
Preface
|
Garavelli, Marco
|
|
|
118 |
1 |
p. 1-7
|
artikel
|
| 39 |
Protonated acetylene revisited
|
Psciuk, Brian T
|
|
|
118 |
1 |
p. 75-80
|
artikel
|
| 40 |
Protonated acetylene revisited
|
Psciuk, Brian T
|
|
2007
|
118 |
1 |
p. 75-80
|
artikel
|
| 41 |
Quantum dynamics of H atom transmission across carbon nanotubes
|
Skouteris, Dimitrios
|
|
|
118 |
1 |
p. 47-52
|
artikel
|
| 42 |
Quantum dynamics of H atom transmission across carbon nanotubes
|
Skouteris, Dimitrios
|
|
2007
|
118 |
1 |
p. 47-52
|
artikel
|
| 43 |
Quantum mechanical studies on the existence of a trigonal bipyramidal phosphorane intermediate in enzymatic phosphate ester hydrolysis
|
Berente, Imre
|
|
|
118 |
1 |
p. 129-134
|
artikel
|
| 44 |
Quantum mechanical studies on the existence of a trigonal bipyramidal phosphorane intermediate in enzymatic phosphate ester hydrolysis
|
Berente, Imre
|
|
2007
|
118 |
1 |
p. 129-134
|
artikel
|
| 45 |
Rank-1 approximation to the van der Waals interaction
|
Bendazzoli, Gian Luigi
|
|
2007
|
118 |
1 |
p. 135-142
|
artikel
|
| 46 |
Rank-1 approximation to the van der Waals interaction
|
Bendazzoli, Gian Luigi
|
|
|
118 |
1 |
p. 135-142
|
artikel
|
| 47 |
SERS effect in CO physisorbed on homogeneous and core-shell nanoparticle aggregates
|
Bruzzone, S.
|
|
2007
|
118 |
1 |
p. 67-73
|
artikel
|
| 48 |
SERS effect in CO physisorbed on homogeneous and core-shell nanoparticle aggregates
|
Bruzzone, S.
|
|
|
118 |
1 |
p. 67-73
|
artikel
|
| 49 |
The constitution of 2-hydroxypyridine in aqueous solution
|
Wolfe, Saul
|
|
2007
|
118 |
1 |
p. 265-269
|
artikel
|
| 50 |
The constitution of 2-hydroxypyridine in aqueous solution
|
Wolfe, Saul
|
|
|
118 |
1 |
p. 265-269
|
artikel
|
| 51 |
The ring current in cyclopropane
|
Fowler, Patrick W.
|
|
2007
|
118 |
1 |
p. 123-127
|
artikel
|
| 52 |
The ring current in cyclopropane
|
Fowler, Patrick W.
|
|
|
118 |
1 |
p. 123-127
|
artikel
|
| 53 |
Tuning the physisorption of molecular hydrogen: binding to aromatic, hetero-aromatic and metal-organic framework materials
|
Negri, Fabrizia
|
|
2007
|
118 |
1 |
p. 149-163
|
artikel
|
| 54 |
Tuning the physisorption of molecular hydrogen: binding to aromatic, hetero-aromatic and metal-organic framework materials
|
Negri, Fabrizia
|
|
|
118 |
1 |
p. 149-163
|
artikel
|
| 55 |
UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach
|
Barone, Vincenzo
|
|
2007
|
118 |
1 |
p. 143-148
|
artikel
|
| 56 |
UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach
|
Barone, Vincenzo
|
|
|
118 |
1 |
p. 143-148
|
artikel
|
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