Is there an exact potential energy surface? Brian Sutcliffe Regular Article 15 April 2012 Article: 1215
State-specific complete active space multireference Møller–Plesset perturbation approach for multireference situations: illustrating the bond breaking in hydrogen halides Sudip ChattopadhyayUttam Sinha MahapatraRajat K. Chaudhuri Regular Article 15 April 2012 Article: 1213
Wave-packet propagation study of the early-time non-adiabatic dissociation dynamics of NH3Cl: Diabatic picture, effects of isotope substitution and varying the initial vibration levels Young Choon ParkHeesun AnKyoung Koo Baeck Regular Article 04 April 2012 Article: 1212
Effects of molecular dynamics and solvation on the electronic structure of molecular probes Pasquale CarusoMauro CausàNadia Rega Regular Article 10 April 2012 Article: 1211
Theoretical simulations of the vibrational predissociation spectra of H 5 + and D 5 + clusters Alvaro ValdésPatricia BarragánGerardo Delgado-Barrio Regular Article 07 April 2012 Article: 1210
Theoretical study on the structures and electronic properties of oligo(p-phenylenevinylene) carboxylic acid and its derivatives: effects of spacer and anchor groups Songwut SuramitrApipol PiriyagagoonSupa Hannongbua Regular Article 07 April 2012 Article: 1209
From quantum mechanics to force fields: new methodologies for the classical simulation of complex systems Jean-Philip PiquemalKenneth D. Jordan Editorial 31 March 2012 Article: 1207
Effect of monomeric sequence on transport properties of d-glucose and ascorbic acid in poly(VP-co-HEMA) hydrogels with various water contents: molecular dynamics simulation approach Seung Geol LeeWonsang KohSeung Soon Jang Regular Article 31 March 2012 Article: 1206
Water molecule encapsulated in carbon nanotube model systems: effect of confinement and curvature Naresh K. JenaManoj K. TripathySwapan K. Ghosh Regular Article 27 March 2012 Article: 1205
New insights into the mechanism of the Schiff base formation catalyzed by type I dehydroquinate dehydratase from S. enterica Qi PanYuan YaoZe-Sheng Li Regular Article 27 March 2012 Article: 1204
Structural features and binding free energies for non-covalent inhibitors interacting with immunoproteasome by molecular modeling and dynamics simulations Beilei LeiHamza AdelChang-Guo Zhan Regular Article 29 March 2012 Article: 1203
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case Malgorzata BiczyskoJulien BloinoGiovanni Villani Regular Article 08 April 2012 Article: 1201
Toward accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: from gas-phase energetics to hydration free energies Aude MarjolinChristophe GourlaouenJean-Philip Piquemal Regular Article 17 March 2012 Article: 1198
Comparison of the mechanism of deamination of 5,6-dihydro-5-methylcytosine with other cytosine derivatives André GrandJean CadetChristophe Morell Regular Article 04 April 2012 Article: 1187
Variationally determined electronic states for the theoretical analysis of intramolecular interaction: I. Resonance energy and rotational barrier of the C–N bond in formamide and its analogs Kenta YamadaNobuaki Koga Regular Article 21 March 2012 Article: 1178
Density functional study of substituted (–SH, –S, –OH, –Cl) hydrated ions of Hg2+ Akef T. AfanehGeorg SchreckenbachFeiyue Wang Regular Article 17 March 2012 Article: 1174
Density functional theory studies on the Diels–Alder reaction of [3]dendralene with C60: an attractive approach for functionalization of fullerene P. RavinderV. Subramanian Regular Article 31 March 2012 Article: 1128
