Roaming dynamics in ketene isomerization Frédéric A. L. MauguièrePeter CollinsStephen Wiggins Regular Article Open access 10 June 2014 Article: 1507
Steric and electrostatic effects on photoisomerization dynamics using QM/MM ab initio multiple spawning Aaron M. VirshupBenjamin G. LevineTodd J. Martínez Regular Article 05 June 2014 Article: 1506
The second-order Ehrenfest method Morgane VacherDavid Mendive-TapiaMichael A. Robb Regular Article 04 June 2014 Article: 1505
Vibrational energy flow across heme–cytochrome c and cytochrome c–water interfaces Johnson K. AgboYao XuDavid M. Leitner Regular Article 31 May 2014 Article: 1504
The role of the host–guest interactions in the relative stability of compressed encapsulated homodimers and heterodimers of amides and carboxylic acids Demeter TzeliIoannis D. PetsalakisJulius Rebek Jr. Regular Article 31 May 2014 Article: 1503
Adsorption of small aromatic molecules on gold: a DFT localized basis set study including van der Waals effects Luiza Buimaga-IarincaCristian Morari Regular Article 17 May 2014 Article: 1502
Topological phase transitions in the vibration–rotation dynamics of an isolated molecule T. IwaiB. Zhilinskii Regular Article 22 May 2014 Article: 1501
Erratum to: Time-dependent wave packet propagation using quantum hydrodynamics Brian K. Kendrick Erratum 03 June 2014 Article: 1500
The prediction of atomic kinetic energies from coordinates of surrounding atoms using kriging machine learning Timothy L. FletcherShaun M. KandathilPaul L. A. Popelier Regular Article 21 May 2014 Article: 1499
Reaction mechanism of oxidative desulfurization of heterocyclic organic sulfides: a computational study Xingye ZengHanlu WangCunyuan Zhao Regular Article 20 May 2014 Article: 1498
Theoretical studies of the excited states of p-cyanophenylalanine and comparisons with the natural amino acids phenylalanine and tyrosine Stephen L. MeloniSpiridoula Matsika Regular Article 21 May 2014 Article: 1497
Theoretical investigation on RuO2 nanoclusters adsorbed on TiO2 rutile (110) and anatase (101) surfaces Hao DongLin ZhangXin Zhou Regular Article 14 May 2014 Article: 1496
Computer simulation of quantum dynamics in a classical spin environment Alessandro Sergi Regular Article 20 May 2014 Article: 1495
Biconfluent Heun equation in quantum chemistry: Harmonium and related systems Jacek KarwowskiHenryk A. Witek Regular Article Open access 11 May 2014 Article: 1494
Why edge inversion? Theoretical characterization of the bonding in the transition states for inversion in F n NH(3−n) and FnPH(3−n) (n = 0–3) Lu T. XuTyler Y. TakeshitaThom H. Dunning Jr. Regular Article Open access 14 May 2014 Article: 1493
Comparison of one-dimensional and quasi-one-dimensional Hubbard models from the variational two-electron reduced-density-matrix method Nicholas C. RubinDavid A. Mazziotti Regular Article 21 May 2014 Article: 1492
Anomeric effects in fluoro and trifluoromethyl piperidines: a computational study of conformational preferences and hydration Nathan D. ErxlebenGary S. KedzioraJoseph J. Urban Regular Article 14 May 2014 Article: 1491