Application of self-consistent-field ab initio calculations to organic moleculesII. Scale factor method for the calculation of vibrational frequencies from...

The complete GVFF of ethane, propane and cyclopropane has been calculated from ab initio energies using an extended (4–31G) basis set. A scale factor meth...

CEB&C Altona - 《Molecular Physics》

Valence ab initio calculation of the potential energy curves for Ca–rare gas van der Waals molecules

Adiabatic potential curves for the ground state and several low-lying excited states of the calcium atom interacting with rare gas (RG) atoms have been obt...

E Czuchaj，M Kro?Nicki，H Stoll - 《Chemical Physics》

An ab initio study of the structures and properties of the XH 42+ and XH 62+ (X=C, Si, Ge) dications

The ab initio electronic structure calculations at the MP2 and the Becke 3LYP density functional levels in conjunction with the 6-311++G(2df,2pd) basis set...

P Babinec，J Leszczynski - 《International Journal of Quantum Chemistry》

Ab initio calculation of structures and properties of halogenated general anesthetics: halothane and sevoflurane

To correctly analyze the effects of general anesthetics on their potential targets by large-scale molecular simulation, the structural parameters and partial atomic charges of the anesthetics are of determinant importance. Geometric opti...

Pei，Tang，Igor，... - 《Journal of Computational Chemistry》

Conformational analysis of peptides and proteins

Some major problems in the calculation of structures and properties of peptide molecules have been reviewed. Recent results from empirical calculations and extended basis set ab initio calculations have been summarized. The importance of...

B Robson，PS Stern，IH Hillier，... - 《Journal De Chimie Physique》

Calculation of Structure and Dynamical Properties of Liquid Crystal Molecules

In this article the motivation for studying the structure and dynamics of liquid crystal molecules using quantum mechanical electronic structure techniques...

J Crain，SJ Clark - Springer Berlin Heidelberg

Structures and Spectroscopic Properties of Hydrated Zinc(II) Ion Clusters [Zn2+(H2O)n (n=18)] by Ab Initio Study

The subsequent high level ab initio calculation provides accurate structures, energies and spectroscopic properties of the clusters. For n≤6, all the water...

P Wang，Y Su，R Shi，... - 《Journal of Cluster Science》

Ab initio based calculation of emission properties of Ar-AlCl3 glow discharge

Emission properties of Ar-AlClDC glow discharge were calculated using ``Chemical Workbench'' VIBRAKIN code in frame work of quasi 1D model. Unknown properties of atoms and molecules were calculated from first principles. Potential energy...

M Deminsky，B Potapkin，S Umanskii，... - American Physical Society

Electronic Structures of Single Component Molecular Metals Based on Ab initio Calculation(Condensed matter: electronic structure and electric, magnetic, an...

We perform a systematic study of electronic structures based on the ab initio calculations for single component molecular metals, Ni(tmdt)_2, Au(tmdt)_2, A...

ISHIBASHI，Shoji，TERAKURA，... - 《Journal of the Physical Society of Japan》