A classical versus quantum mechanics study of the \(\hbox{OH}\,+\,\hbox{CO} \rightarrow\,\hbox{H}\,+\,\hbox{CO}_2\) (J = 0) reaction E. GarcíaF. J. AoizA. Laganà Regular Article 11 August 2012 Article: 1262
Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium–enamine conversion in a proline-catalyzed reaction Pierre O. HubinDenis JacqueminDaniel P. Vercauteren Regular Article 09 August 2012 Article: 1261
Theoretical study of chemosensor for fluoride anion and optical properties of the derivatives of diketopyrrolopyrrole Ruifa Jin Regular Article 27 July 2012 Article: 1260
Smoothed Gaussian molecular fields: an evaluation of molecular alignment problems Laurence LeherteDaniel P. Vercauteren Regular Article 28 July 2012 Article: 1259
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 Naziah B. JaufeerallyHassan H. AbdallahHenry F. Schaefer III Erratum 09 August 2012 Article: 1258
Ewald-type formulas for Gaussian-basis studies of one-dimensionally periodic systems Joseph G. FripiatFrank E. Harris Regular Article 27 July 2012 Article: 1257
High-pressure studies on azido-tetrazole chain–ring conversion in crystalline 2-azido-4,6-dichloro-1,3,5-triazine Yan LiuLi ZhangXuedong Gong Regular Article 25 July 2012 Article: 1256
Stabilization of merocyanine by protonation, charge, and external electric fields and effects on the isomerization of spiropyran: a computational study Renuka GanesanF. Remacle Regular Article 27 July 2012 Article: 1255
From atoms to biomolecules: a fruitful perspective E. CauëtT. CaretteN. Vaeck Regular Article 03 August 2012 Article: 1254
Designing electrostatic interactions in biological systems via charge optimization or combinatorial approaches: insights and challenges with a continuum electrostatic framework Mala L. Radhakrishnan Feature Article 22 July 2012 Article: 1252
Can ORMAS be used for nonadiabatic coupling calculations? SiCH4 and butadiene contours Aaron C. WestTheresa L. Windus Regular Article 24 July 2012 Article: 1251
Spin trapping of hydroperoxyl radical by a cyclic nitrone conjugated to β-cyclodextrin: a computational study Xiaoguang BaoPeng TaoChristopher M. Hadad Regular Article 17 July 2012 Article: 1248
