Journal of Molecular Structure: THEOCHEM

Title Publication Date Language Citations
Comparative modelling studies on 3,6-substituted 1,2,4-trioxan-5-ones1995/07/01English
Modeling of acyclic carbonyl compounds normal boiling points by correlation weighting of nearest neighboring codes2002/04/01English
Determination of spectroscopic terms in the LS-coupling scheme: a full configuration interaction space approach1995/01/01English
Quantum study of the active sites of the γ-alumina surface: chemisorption and adsorption of water, hydrogen sulfide and carbon monoxide on aluminum and oxygen sites2000/06/01English
Eccentric orbitals for sigma free radicals: vinyl and phenyl as test-cases1995/01/01English
An ab initio investigation of the molecules X2, CuX, Cu2X and CuX2 (X = Si, Ge, and Sn)1995/09/01English
The metal surface selection rule: a group theoretical restatement1995/10/01English
State energy functionals and variational equations in density functional theory2000/04/01English
MOBY Molecular modelling on the PC1995/07/01English
Formation and isomerization mechanisms of M+CO−2 (M = Li, Na) ion-pair complexes. An ab initio MO and RRKM study1995/10/20
A molecular modelling approach to the analysis of present and design of future surfactants for water-in-oil emulsions1995/11/10
2,5-Dioxybicyclo[2.2.2]octane-3,6-diones. A conformational study by ab initio molecular orbital methods and molecular mechanics calculations1995/10/20
The structures of dimeric stereoisomeric tartrates of iron(III) as determined by molecular mechanics calculations1995/11/10
Relative cation versus anion stabilities of low-coordinated P(III) π-bonded phosphorus compounds1995/11/10
Homogeneities in density of various LDA energy functionals2000/04/01English
Structure-activity relationship for some xanthines as adenosine A1 receptor antagonists, bronchodilators and phosphodiesterase inhibitors: an electric field mapping approach1995/09/01English
Exchange-correlation energy of the non-uniformly scaled hydrogen atom2000/04/01English
GridView—a Windows program for visualization of potential energy surfaces1997/12/01English
On a quantum theory of chemical reactions and the role of in vacuum transition structures. Primary and secondary sources of enzyme catalysis1995/05/01English
Quantitative structure-affinity/selectivity relationship analysis on three-dimensional models of the complexes between the ETA and ETB receptors and C-terminal endothelin hexapeptide antagonists1995/04/01English
Computation of molecular integrals over Slater-type orbitals. III. Calculation of multicenter nuclear-attraction integrals using recurrence relations for overlap integrals2000/05/01English
Generalized valence bond orbital interactions (GVB-OIs) and Hückel's rule for aromaticity/antiaromaticity1995/07/01English
Theoretical calculation of heats of formation of carboxylic acids and esters1995/09/01English
CTOCD-DZ shielding polarizabilities in a set of small molecules: N 2 , H 2 , HF, HCl, HCN and SH 22000/04/01English
Why is tetrazole not practical as a diene in Diels—Alder reactions? An ab initio theoretical study1995/07/01English
Correlation corrected energy bands of poly(para-phenylene-vinylene)1998/12/01English
Conformational and topological analysis of the charge density in guanine-α-dicarbonyl adducts at AM1 level2000/06/01English
Subject Index2002/04/01English
Practical limitations observed using the AM1, MNDO and MINDO/3 semi-empirical methods for charge calculation and structure optimization in 1,2,4-triazine ring-containing compounds1995/09/01English
ESR study of CuCl2 adsorbed on a chemically modified silica gel surface with benzimidazole molecule1995/05/01English