| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Accuracy of basis-set extrapolation schemes for DFT-RPA correlation energies in molecular calculations
|
Fabiano, E.
|
|
2012
|
131 |
10 |
p. 1-10
|
article
|
| 2 |
A QM/MM study on the catalytic mechanism of pyruvate decarboxylase
|
Hou, Qianqian
|
|
2012
|
131 |
10 |
p. 1-9
|
article
|
| 3 |
Binding free energy, energy and entropy calculations using simple model systems
|
Lai, Balder
|
|
2012
|
131 |
10 |
p. 1-13
|
article
|
| 4 |
CompASM: an Amber-VMD alanine scanning mutagenesis plug-in
|
Ribeiro, João V.
|
|
2012
|
131 |
10 |
p. 1-7
|
article
|
| 5 |
Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces
|
Regemorter, Tanguy Van
|
|
2012
|
131 |
10 |
p. 1-8
|
article
|
| 6 |
Extensive theoretical investigation: influence of the electrostatic environment on the I3−···I3− anion–anion interaction
|
Groenewald, Ferdinand
|
|
2012
|
131 |
10 |
p. 1-12
|
article
|
| 7 |
First-principle-based MD description of azobenzene molecular rods
|
Pipolo, Silvio
|
|
2012
|
131 |
10 |
p. 1-14
|
article
|
| 8 |
Geometry optimization for large systems by the elongation method
|
Liu, Kai
|
|
2012
|
131 |
10 |
p. 1-8
|
article
|
| 9 |
O + C2H4 potential energy surface: lowest-lying singlet at the multireference level
|
West, Aaron C.
|
|
2012
|
131 |
10 |
p. 1-14
|
article
|
| 10 |
The influence of carbon dioxide cosolvent on solubility in poly(ethylene glycol)
|
Huber, Michael T.
|
|
2012
|
131 |
10 |
p. 1-6
|
article
|
Journal description