| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium–enamine conversion in a proline-catalyzed reaction
|
Hubin, Pierre O.
|
|
2012
|
131 |
8 |
p. 1-11
|
article
|
| 2 |
A classical versus quantum mechanics study of the $$\hbox{OH}\,+\,\hbox{CO} \rightarrow\,\hbox{H}\,+\,\hbox{CO}_2$$ (J = 0) reaction
|
García, E.
|
|
2012
|
131 |
8 |
p. 1-11
|
article
|
| 3 |
Can ORMAS be used for nonadiabatic coupling calculations? SiCH4 and butadiene contours
|
West, Aaron C.
|
|
2012
|
131 |
8 |
p. 1-11
|
article
|
| 4 |
Designing electrostatic interactions in biological systems via charge optimization or combinatorial approaches: insights and challenges with a continuum electrostatic framework
|
Radhakrishnan, Mala L.
|
|
2012
|
131 |
8 |
p. 1-24
|
article
|
| 5 |
Erratum to: Telluroformaldehyde and its derivatives: structures, ionization potentials, electron affinities and singlet–triplet gaps of the X2CTe and XYCTe (X,Y = H, F, Cl, Br, I and CN) species
|
Jaufeerally, Naziah B.
|
|
2012
|
131 |
8 |
p. 1-10
|
article
|
| 6 |
Ewald-type formulas for Gaussian-basis studies of one-dimensionally periodic systems
|
Fripiat, Joseph G.
|
|
2012
|
131 |
8 |
p. 1-7
|
article
|
| 7 |
From atoms to biomolecules: a fruitful perspective
|
Cauët, E.
|
|
2012
|
131 |
8 |
p. 1-17
|
article
|
| 8 |
High-pressure studies on azido-tetrazole chain–ring conversion in crystalline 2-azido-4,6-dichloro-1,3,5-triazine
|
Liu, Yan
|
|
2012
|
131 |
8 |
p. 1-12
|
article
|
| 9 |
Smoothed Gaussian molecular fields: an evaluation of molecular alignment problems
|
Leherte, Laurence
|
|
2012
|
131 |
8 |
p. 1-16
|
article
|
| 10 |
Spin trapping of hydroperoxyl radical by a cyclic nitrone conjugated to β-cyclodextrin: a computational study
|
Bao, Xiaoguang
|
|
2012
|
131 |
8 |
p. 1-10
|
article
|
| 11 |
Stabilization of merocyanine by protonation, charge, and external electric fields and effects on the isomerization of spiropyran: a computational study
|
Ganesan, Renuka
|
|
2012
|
131 |
8 |
p. 1-13
|
article
|
| 12 |
Theoretical study of chemosensor for fluoride anion and optical properties of the derivatives of diketopyrrolopyrrole
|
Jin, Ruifa
|
|
2012
|
131 |
8 |
p. 1-10
|
article
|
Journal description