| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Ab initio and ABEEM/MM fluctuating charge model studies of dimethyl phosphate anion in a microhydrated environment
|
Wang, Fang-Fang
|
|
2009
|
124 |
1-2 |
p. 139-150
|
article
|
| 2 |
A CASSCF/CASPT2 study on the low-lying excited states of HSiCN, HSiNC and their ions
|
Zhao, Zeng-Xia
|
|
2009
|
124 |
1-2 |
p. 85-93
|
article
|
| 3 |
Chloromethane and dichloromethane decompositions inside nanotubes as models of reactions in confined space
|
Trzaskowski, Bartosz
|
|
2009
|
124 |
1-2 |
p. 95-103
|
article
|
| 4 |
Computational study of the substitution effect on the mechanism for phospha-Wittig reaction
|
Liao, Hsin-Yi
|
|
2009
|
124 |
1-2 |
p. 49-57
|
article
|
| 5 |
Density fitting with auxiliary basis sets from Cholesky decompositions
|
Pedersen, Thomas Bondo
|
|
2009
|
124 |
1-2 |
p. 1-10
|
article
|
| 6 |
Effects of microsolvation and aqueous solvation on the tautomers of histidine: a computational study on energy, structure and IR spectrum
|
Rai, Amareshwar Kumar
|
|
2009
|
124 |
1-2 |
p. 37-47
|
article
|
| 7 |
Glutathione transferase A1-1: catalytic role of water
|
Dourado, Daniel F. A. R.
|
|
2009
|
124 |
1-2 |
p. 71-83
|
article
|
| 8 |
Hydrogen abstraction from CF3CF2CFH2 and CF3CFHCF2H by OH radicals and Cl atoms: theoretical enthalpies and rate constants
|
Gao, Hong
|
|
2009
|
124 |
1-2 |
p. 59-70
|
article
|
| 9 |
Interaction between uracil nucleobase and phenylalanine amino acid: the role of sodium cation in stacking
|
Ebrahimi, Ali
|
|
2009
|
124 |
1-2 |
p. 115-122
|
article
|
| 10 |
Mechanistic and dual-level direct dynamics studies on the reaction Cl + CH2FCl
|
Jia, Xiu-Juan
|
|
2009
|
124 |
1-2 |
p. 105-113
|
article
|
| 11 |
Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications
|
Lopes, Pedro E. M.
|
|
2009
|
124 |
1-2 |
p. 11-28
|
article
|
| 12 |
Radical reaction HCNO + 3NH: a mechanistic study
|
Li, Yan
|
|
2009
|
124 |
1-2 |
p. 123-137
|
article
|
| 13 |
The effect of phenyl group on the electronic and phosphorescent properties of cyclometalated analogues of platinum(II) terpyridine complexes: a theoretical study
|
Shi, L. L.
|
|
2009
|
124 |
1-2 |
p. 29-36
|
article
|
Journal description