| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio studies of structural, electronic, optical and thermal properties of CuAlS2 chalcopyrite
|
Verma, U.P.
|
|
2011
|
975 |
1-3 |
p. 122-127
6 p.
|
artikel
|
| 2 |
A multiscale approach to the simulation of asphaltenes
|
Frigerio, Francesco
|
|
2011
|
975 |
1-3 |
p. 76-82
7 p.
|
artikel
|
| 3 |
Can TD-DFT predict excited states in endoperoxides?
|
Martínez-Fernández, Lara
|
|
2011
|
975 |
1-3 |
p. 13-19
7 p.
|
artikel
|
| 4 |
Conformational dependence of the electronic coupling for hole transfer between adenine and tryptophan
|
Butchosa, Cristina
|
|
2011
|
975 |
1-3 |
p. 38-41
4 p.
|
artikel
|
| 5 |
Coverage and charge dependent adsorption of butanethiol on the Au(111) surface: A density functional theory study
|
Nadler, Roger
|
|
2011
|
975 |
1-3 |
p. 116-121
6 p.
|
artikel
|
| 6 |
DFT study of DNA sequence dependence at the level of dinucleoside monophosphates
|
Poltev, V.I.
|
|
2011
|
975 |
1-3 |
p. 69-75
7 p.
|
artikel
|
| 7 |
Direct vs. indirect mechanisms for electron injection in DSSC: Catechol and alizarin
|
Sánchez-de-Armas, R.
|
|
2011
|
975 |
1-3 |
p. 99-105
7 p.
|
artikel
|
| 8 |
Editorial Board
|
|
|
2011
|
975 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 9 |
Electronic structure calculations on the Ar–C6H12 interaction: Application to the microsolvation of the chair conformer
|
Abreu, P.E.
|
|
2011
|
975 |
1-3 |
p. 83-91
9 p.
|
artikel
|
| 10 |
Electron number distribution functions with iterative Hirshfeld atoms
|
Francisco, E.
|
|
2011
|
975 |
1-3 |
p. 2-8
7 p.
|
artikel
|
| 11 |
Equations of state in solids: Fitting theoretical data, possibly including noise and jumps
|
Otero-de-la-Roza, Alberto
|
|
2011
|
975 |
1-3 |
p. 111-115
5 p.
|
artikel
|
| 12 |
Estimating correlation energy and basis set error for Hartree–Fock-SCF calculation by scaling during the SCF subroutine with inserting only a few program lines, using analytical integration and no extra CPU time and no extra disc space
|
Kristyan, Sandor
|
|
2011
|
975 |
1-3 |
p. 20-23
4 p.
|
artikel
|
| 13 |
Extracting chemical information from initial partial charges and electronic properties of reactants to predict order of chemical reactivity: Heterogeneous catalytic hydrogenation of homologue R–CO–X carbonyl compounds
|
Kristyan, Sándor
|
|
2011
|
975 |
1-3 |
p. 24-30
7 p.
|
artikel
|
| 14 |
First principles studies of electron tunneling in proteins
|
Hayashi, Tomoyuki
|
|
2011
|
975 |
1-3 |
p. 61-68
8 p.
|
artikel
|
| 15 |
Geometrical and kinetic isotope effects on SN2 chemical reactions using multi-component molecular orbital method
|
Kikuta, Yoko
|
|
2011
|
975 |
1-3 |
p. 138-141
4 p.
|
artikel
|
| 16 |
Increasing complexity models for describing the generation of substrate radicals at the active site of ethanolamine ammonia-lyase/B12
|
Bonanata, Jenner N.
|
|
2011
|
975 |
1-3 |
p. 52-60
9 p.
|
artikel
|
| 17 |
Intramolecular polarisable multipolar electrostatics from the machine learning method Kriging
|
Mills, Matthew J.L.
|
|
2011
|
975 |
1-3 |
p. 42-51
10 p.
|
artikel
|
| 18 |
Nuclear quantum effect on the dissociation energies of cationic hydrogen clusters
|
Sugimoto, Masataka
|
|
2011
|
975 |
1-3 |
p. 31-37
7 p.
|
artikel
|
| 19 |
Path integral molecular dynamics for hydrogen adsorption site of zeolite-templated carbon with semi-empirical PM3 potential
|
Suzuki, Kimichi
|
|
2011
|
975 |
1-3 |
p. 128-133
6 p.
|
artikel
|
| 20 |
Preface
|
Novoa, Juan J.
|
|
2011
|
975 |
1-3 |
p. 1-
1 p.
|
artikel
|
| 21 |
Stability and hydration structure of model perfluorosulfonic acid compound systems, CF3SO3H(H2O) n (n =1–4), and its isotopomer by the direct treatment of H/D nuclear quantum effects
|
Ishimoto, Takayoshi
|
|
2011
|
975 |
1-3 |
p. 92-98
7 p.
|
artikel
|
| 22 |
Theoretical ab initio study of substituted benzene trimer: Interplay between hydrogen bonding and π–π interactions
|
Estarellas, Carolina
|
|
2011
|
975 |
1-3 |
p. 106-110
5 p.
|
artikel
|
| 23 |
Theoretical investigations of nuclear quantum effect on molecular magnetic properties based on multi-component density functional theory
|
Kita, Yukiumi
|
|
2011
|
975 |
1-3 |
p. 9-12
4 p.
|
artikel
|
| 24 |
Thermodynamics of zinc insertion in CuGaS2:Ti, used as a modulator agent in an intermediate-band photovoltaic material
|
Seminóvski, Y.
|
|
2011
|
975 |
1-3 |
p. 134-137
4 p.
|
artikel
|
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