A time-dependent DFT/molecular dynamics study of the proton-wire responsible for the red fluorescence in the LSSmKate2 protein Carlos RandinoMarc Nadal-FerretJosé M. Lluch Regular Article 08 January 2013 Article: 1327
Structures and energetics of organosilanes in the gaseous phase: a computational study Ryusuke FutamuraMiguel JorgeJosé R. B. Gomes Regular Article 01 January 2013 Article: 1323
CO oxidation on Cu-doped Ag clusters Wenqiang MaFuyi Chen Regular Article 25 December 2012 Article: 1322
Mechanisms and kinetics of hydrogen abstraction of methylhydrazine and deuterated methylhydrazine with H/D atoms Li WangYuan ZhaoJinglai Zhang Regular Article 25 December 2012 Article: 1321
Combining molecular dynamics with Monte Carlo simulations: implementations and applications Erik C. NeytsAnnemie Bogaerts Regular Article 20 December 2012 Article: 1320
Density functional study of ternary Fe x Co y Ni z (x + y + z = 7) clusters Gregorio Guzmán-RamírezPedro SalvadorFaustino Aguilera-Granja Regular Article 23 December 2012 Article: 1318
Erratum to: Methods of continuous translation of the origin of the current density revisited P. Lazzeretti Erratum 30 December 2012 Article: 1317
Comparison of pure and hybrid DFT functionals for geometry optimization and calculation of redox potentials for iron nitrosyl complexes with “μ-SCN” bridging ligands Nina Emel’yanovaNataliya SaninaSergey Aldoshin Regular Article 19 December 2012 Article: 1316
Structure and stability of organic molecules containing heavy rare gas atoms Amelia FitzsimmonsMariusz Klobukowski Regular Article 15 December 2012 Article: 1314
Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfaces José J. PlataVeronica CollicoJavier Fdez Sanz Regular Article 15 December 2012 Article: 1311
Isodesmic reaction for pK a calculations of common organic molecules Sebastián SastreRodrigo CasasnovasJuan Frau Regular Article 13 December 2012 Article: 1310
Erratum to: Improving the study of proton transfers between amino acid side chains in solution: choosing appropriate DFT functionals and avoiding hidden pitfalls Pedro J. SilvaMarta A. S. PerezM. J. Ramos Erratum 30 December 2012 Article: 1307
Erratum to: Theoretical reference values for the AE6 and BH6 test sets from explicitly correlated coupled-cluster theory Robin HaunschildWim Klopper Erratum 04 January 2013 Article: 1306
The one-electron picture in the Piris natural orbital functional 5 (PNOF5) Mario PirisJon M. MatxainJesus M. Ugalde Regular Article 08 January 2013 Article: 1298
