Time-dependent density functional theory study on electronic and spectroscopic properties for Ph2Bq and its complexes Y. L. TengY. H. KanR. S. Wang Regular Article 13 July 2006 Pages: 1 - 5
Atoms-in-molecules from the Stockholder Partition of the Molecular Two-electron Distribution Roman F. NalewajskiElżbieta Broniatowska Regular Article 30 May 2006 Pages: 7 - 27
Charge Transport Properties of Molecular Junctions Built from Dithiol Polyenes Alexander SchnurpfeilMartin Albrecht Regular Article 11 May 2006 Pages: 29 - 39
Quantum Monte Carlo Calculation of Correlation Effects on Bond Orders Carsten MüllerHeinz-Jürgen FladJoachim Reinhold Regular Article 22 June 2006 Pages: 41 - 48
Predicting Potential Stable Isomers on the Singlet Surface of the [H,P,C,S] System by the MP2 and QCISD(T) Methods Hai-Tao Yu Regular Article 22 June 2006 Pages: 49 - 56
CHIH-DFT Determination of the Molecular Structure and Infrared and Ultraviolet Spectra of Azathiophenes Daniel Glossman-Mitnik Regular Article 06 May 2006 Pages: 57 - 68
Acceleration of Correlation-corrected Vibrational Self-consistent Field Calculation Times for Large Polyatomic Molecules Liat PeleBrina BrauerR. Benny Gerber Regular Article 30 June 2006 Pages: 69 - 72
An efficient parallelization scheme for molecular dynamics simulations with many-body, flexible, polarizable empirical potentials: application to water George S. FanourgakisVinod TipparajuSotiris S. Xantheas Regular Article Open access 13 July 2006 Pages: 73 - 84
Structural Dynamics of Some Large-Ring Cyclodextrins. A Molecular Dynamics Study: An Analysis of Force Field Performance Itziar MaestreIvan BeàCarlos Jaime Regular Article 22 June 2006 Pages: 85 - 97
Unravelling Hot Spots: a comprehensive computational mutagenesis study Irina S. MoreiraPedro A. FernandesMaria J. Ramos Regular Article 11 July 2006 Pages: 99 - 113
Electronic Structures of 5d Transition Metal Monoxides by Density Functional Theory C. YaoW. GuanZ. J. Wu Regular Article 22 June 2006 Pages: 115 - 122
Multipole analysis of electron repulsion energies in many-electron atoms Toshikatsu KogaHisashi Matsuyama Regular Article 11 July 2006 Pages: 123 - 126
Ionic liquid-alkane association in dilute solutions Alain BerthodJohn J. KozakDaniel W. Armstrong Regular Article 13 July 2006 Pages: 127 - 135
Perturbation expansion theory corrected from basis set superposition error II. Charge transfer, pair correlationand dispersion terms Suehiro IwataTakeshi Nagata Regular Article 26 September 2006 Pages: 137 - 144
Isomerization reactions of RSNO (R=H, C n H2n+1 n≤ 4) Chin-Hung LaiElise Y. LiPi-Tai Chou Regular Article 23 August 2006 Pages: 145 - 152
An ab initio quantum chemical comparative study of possible additive rules and linear relations in parent and extended sulfur diimide families Shant ShahbazianRohoullah FirouziMansour Zahedi Regular Article 19 August 2006 Pages: 153 - 161
Initial anticrossing between Stark manifold n and n+1 in Na Yong Li Regular Article 03 August 2006 Pages: 163 - 165
Computation of density of perfluoroalkyl methacrylates: a molecular modeling approach B. PrathabT. M. AminabhaviV. Subramanian Regular Article 29 July 2006 Pages: 167 - 169
Effective tailor-made force field parameterization of the several Zn coordination environments in the puzzling FTase enzyme: opening the door to the full understanding of its elusive catalytic mechanism Sérgio Filipe SousaPedro Alexandrino FernandesMaria João Ramos Regular Article 06 October 2006 Pages: 171 - 181