| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Acceleration of Correlation-corrected Vibrational Self-consistent Field Calculation Times for Large Polyatomic Molecules
|
Pele, Liat
|
|
2006
|
117 |
1 |
p. 69-72
|
artikel
|
| 2 |
An ab initio quantum chemical comparative study of possible additive rules and linear relations in parent and extended sulfur diimide families
|
Shahbazian, Shant
|
|
2006
|
117 |
1 |
p. 153-161
|
artikel
|
| 3 |
An efficient parallelization scheme for molecular dynamics simulations with many-body, flexible, polarizable empirical potentials: application to water
|
Fanourgakis, George S.
|
|
2006
|
117 |
1 |
p. 73-84
|
artikel
|
| 4 |
Atoms-in-molecules from the Stockholder Partition of the Molecular Two-electron Distribution
|
Nalewajski, Roman F.
|
|
2006
|
117 |
1 |
p. 7-27
|
artikel
|
| 5 |
Charge Transport Properties of Molecular Junctions Built from Dithiol Polyenes
|
Schnurpfeil, Alexander
|
|
2006
|
117 |
1 |
p. 29-39
|
artikel
|
| 6 |
CHIH-DFT Determination of the Molecular Structure and Infrared and Ultraviolet Spectra of Azathiophenes
|
Glossman-Mitnik, Daniel
|
|
2006
|
117 |
1 |
p. 57-68
|
artikel
|
| 7 |
Computation of density of perfluoroalkyl methacrylates: a molecular modeling approach
|
Prathab, B.
|
|
2006
|
117 |
1 |
p. 167-169
|
artikel
|
| 8 |
Effective tailor-made force field parameterization of the several Zn coordination environments in the puzzling FTase enzyme: opening the door to the full understanding of its elusive catalytic mechanism
|
Sousa, Sérgio Filipe
|
|
2006
|
117 |
1 |
p. 171-181
|
artikel
|
| 9 |
Electronic Structures of 5d Transition Metal Monoxides by Density Functional Theory
|
Yao, C.
|
|
2006
|
117 |
1 |
p. 115-122
|
artikel
|
| 10 |
Initial anticrossing between Stark manifold n and n+1 in Na
|
Li, Yong
|
|
2006
|
117 |
1 |
p. 163-165
|
artikel
|
| 11 |
Ionic liquid-alkane association in dilute solutions
|
Berthod, Alain
|
|
2006
|
117 |
1 |
p. 127-135
|
artikel
|
| 12 |
Isomerization reactions of RSNO (R=H, CnH2n+1n≤ 4)
|
Lai, Chin-Hung
|
|
2006
|
117 |
1 |
p. 145-152
|
artikel
|
| 13 |
Multipole analysis of electron repulsion energies in many-electron atoms
|
Koga, Toshikatsu
|
|
2006
|
117 |
1 |
p. 123-126
|
artikel
|
| 14 |
Perturbation expansion theory corrected from basis set superposition error II. Charge transfer, pair correlationand dispersion terms
|
Iwata, Suehiro
|
|
2006
|
117 |
1 |
p. 137-144
|
artikel
|
| 15 |
Predicting Potential Stable Isomers on the Singlet Surface of the [H,P,C,S] System by the MP2 and QCISD(T) Methods
|
Yu, Hai-Tao
|
|
2006
|
117 |
1 |
p. 49-56
|
artikel
|
| 16 |
Quantum Monte Carlo Calculation of Correlation Effects on Bond Orders
|
Müller, Carsten
|
|
2006
|
117 |
1 |
p. 41-48
|
artikel
|
| 17 |
Structural Dynamics of Some Large-Ring Cyclodextrins. A Molecular Dynamics Study: An Analysis of Force Field Performance
|
Maestre, Itziar
|
|
2006
|
117 |
1 |
p. 85-97
|
artikel
|
| 18 |
Time-dependent density functional theory study on electronic and spectroscopic properties for Ph2Bq and its complexes
|
Teng, Y. L.
|
|
2006
|
117 |
1 |
p. 1-5
|
artikel
|
| 19 |
Unravelling Hot Spots: a comprehensive computational mutagenesis study
|
Moreira, Irina S.
|
|
2006
|
117 |
1 |
p. 99-113
|
artikel
|
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