Journal of Molecular Structure: THEOCHEM

Title Publication Date Language Citations
From first-principles to material properties2006/10/01English68
Theoretical studies on the geometrical and electronic structures of N-methyle-3,4-fulleropyrrolidine2008/08/01English67
Covalent, ionic and resonating single bonds1991/05/01English66
CHIH-DFT study of the electronic properties and chemical reactivity of quercetin2005/03/01English66
Exploration of the full conformational landscapes of gaseous aromatic amino acid phenylalanine: An ab initio study2006/01/01English66
Bulk and surface properties of Cu2O: A first-principles investigation2009/06/01English65
Theoretical study of molecular structure, pKa, lipophilicity, solubility, absorption, and polar surface area of some hypoglycemic agents2009/03/01English65
Molecular structure and vibrational spectra of 3-chloro-4-methyl aniline by density functional theory and ab initio Hartree-Fock calculations2004/12/01English65
Theoretical model of copper Cu(I)/Cu(II) hydration. DFT and ab initio quantum chemical study2004/09/01English64
Theoretical study of the hexahydrated metal cations for the understanding of their template effects in the construction of layered double hydroxides2008/10/01English64
Accurate ab initio gradient calculation of the structures and conformations of some boric and fluoroboric acids. Basis-set effects on angles around oxygen1981/07/01English64
Liquid state quantum chemistry : A cavity model1985/02/01English63
Structure and fragmentation of glycine, alanine, serine and cysteine radical cations. A theoretical study2005/08/01English63
A computational study of the structures and electrostatic potentials of some azines and nitroazines1989/05/01English63
Density functional calculations of bond dissociation energies for removal of the nitrogen dioxide moiety in some nitroaromatic molecules2005/11/01English62
Bond dissociation energies for common organic compounds1988/01/01English62
A critique of frontier orbital theory1989/10/01English62
Cysteine conformations revisited2007/05/01English62
Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes2009/03/01English62
Derivation of interpretative models for long range electron transfer from constrained density functional theory2010/03/01English61
Some remarks on nonorthogonal orbitals in quantum chemistry1988/05/01English61
CHIH-DFT theoretical study of isomeric thiatriazoles and their potential activity as corrosion inhibitors2005/03/01English61
DFT/B3LYP study of O–H bond dissociation enthalpies of para and meta substituted phenols: Correlation with the phenolic C–O bond length2006/08/01English61
Density functional theory (B3LYP/6-31G*) study of oligothiophenes in their aromatic and polaronic states2005/08/01English61
Adsorption and dissociation of methanol on Au(1 1 1) surface: A first-principles periodic density functional study2006/09/01English61
Structural phase stability and elastic properties of lanthanum monochalcogenides at high pressure2006/11/01English61
Theoretical elucidation on the inhibition mechanism of pyridine–pyrazole compound: A Hartree Fock study2006/11/01English60
Quantum chemical computational studies on 2-methyl-6-[2-(trifluoromethyl)phenyliminomethyl]phenol2010/06/01English60
Structure and degree of aromatic character in furan, pyrrole, and thiophene1981/10/01English60
Structural and thermodynamic properties of liquid ethylene carbonate and propylene carbonate by Monte Carlo Simulations2007/03/01English60