Journal of Molecular Structure: THEOCHEM

Title Publication Date Language Citations
The chemical nature of very strong hydrogen bonds in some categories of compounds2006/02/01English120
Density functional theory calculations of molecular structures and harmonic vibrational frequencies using hybrid density functionals1995/12/01English119
Analytic second derivative techniques for self-consistent-field wave functions. A new approach to the solution of the coupled perturbed hartree-fock equations1983/08/01English119
A novel aluminum-doped carbon nanotubes sensor for carbon monoxide2007/03/01English118
On the nature of halogen bond – The Kohn–Sham molecular orbital approach2010/04/01English117
Structural and electronic properties of stable Aun (n=2–13) clusters: A density functional study2008/12/01English109
Scaling factors for vibrational frequencies and zero-point vibrational energies of some recently developed exchange-correlation functionals2006/02/01English106
α-Amylases of medical and industrial importance2003/12/01English101
Excited-state spin-contamination in time-dependent density-functional theory for molecules with open-shell ground states2009/11/01English100
QSPR models of boiling point, octanol–water partition coefficient and retention time index of polycyclic aromatic hydrocarbons2003/11/01English98
Correlation between the molecular structure and the corrosion inhibition efficiency of chestnut tannin in acidic solutions2003/11/01English98
Gaussian basis sets and the nuclear cusp problem1986/02/01English98
Quantum-chemically supported vibrational analysis of giant molecules: the C60 and C70 clusters1989/12/01English97
brabo: a program for ab initio studies on large molecular systems1993/10/01English95
QSAR study on N-containing corrosion inhibitors: Quantum chemical approach assisted by topological index2005/11/01English93
Symmetry decomposition of quantum chemical bond orders2008/12/01English92
Normal mode analysis for proteins2009/03/01English92
The use of a moment-optimized DZP basis set for describing the interaction in the water dimer1985/03/01English92
A general approach to the potential energy functions of small polyatomic systems: Molecules and van der Waals molecules1985/02/01English89
On the evaluation of non-orthogonal matrix elements1991/05/01English89
Exploration of disaccharide conformations by molecular mechanics1993/10/01English88
Bond orders and valences: Role of d-orbitals for hypervalent sulphur1987/01/01English87
A theoretical reinvestigation of the nucleic bases adenine, guanine, cytosine, thymine and uracil using AM11987/05/01English87
DFT study on the antioxidant activity of rosmarinic acid2005/04/01English86
Polynomial solutions of the Mie-type potential in the D-dimensional Schrödinger equation2008/04/01English85
Quantum chemical studies on inhibition effect of amino acids and hydroxy carboxylic acids on pitting corrosion of aluminium alloy 7075 in NaCl solution2005/07/01English85
Theoretical studies on the pKa values of perfluoroalkyl carboxylic acids2010/06/01English83
The small silicon clusters Sin (n=2–10) and their anions: structures, themochemistry, and electron affinities2005/04/01English83
All-electron double zeta basis sets for platinum: Estimating scalar relativistic effects on platinum(II) anticancer drugs2010/12/01English83
Scaling factors for carbon NMR chemical shifts obtained from DFT B3LYP calculations2009/01/01English81