Journal of Molecular Structure: THEOCHEM

Title Publication Date Language Citations
Quantum chemical studies on the inhibition efficiencies of some piperazine derivatives for the corrosion of steel in acidic medium2003/11/01English81
About the aromaticity of five-membered heterocycles1995/12/01English81
The evaluation of nitrogen containing bond dissociation energies using the ab initio and density functional methods1996/07/01English81
Ab initio studies of structural features not easily amenable to experiment1981/01/01English80
The presentation of an approach for estimating the intramolecular hydrogen bond strength in conformational study of β-Aminoacrolein2005/10/01English80
Basis set effects on the intermolecular interaction of hydrocarbon molecules obtained by an ab initio molecular orbital method: evaluation of dispersion energy1994/04/01English80
An ab initio quantum-mechanical study of tautomerism of purine, adenine and guanine1990/08/01English80
Structures and excitation energies of Zn–tetraarylporphyrin analogues: A theoretical study2009/09/01English78
Formation and properties of hydrogen-bonded complexes of common organic oxalic acid with atmospheric nucleation precursors2010/07/01English78
Theoretical study of the molecular properties and chemical reactivity of (+)-catechin and (−)-epicatechin related to their antioxidant ability2006/03/01English78
A quantum-mechanical study of CO adsorbed on TiO2: A comparison of the Lewis acidity of the rutile (110) and the anatase (101) surfaces2008/06/01English77
Approximate time-dependent density functional theory2009/11/01English75
Ab initio calculation of molecular properties1989/12/01English74
On the vibrational transition selection rules for the centrosymmetric hydrogen-bonded dimeric systems1989/05/01English73
Internal rotation about the C–N bond of amides2004/05/01English73
Theoretical investigation of C–H⋯M interactions in organometallic complexes: A natural bond orbital (NBO) study2007/05/01English73
Extension of the MST model to the IEF formalism: HF and B3LYP parametrizations2005/08/01English73
Molecular structure and vibrational study on 2,3-dihydro-1H-indene and its derivative 1H-indene-1,3(2H)-dione by density functional theory calculations2010/01/01English73
The distortion of the ring in monosubstituted benzene derivatives: A molecular orbital study1985/05/01English73
3-D graphical representation of DNA sequences and their numerical characterization2004/07/01English71
Amino acids and small peptides as building blocks for proteins: comparative theoretical and spectroscopic studies2004/04/01English71
Experimental and theoretical studies of the vibrational spectrum of 5-hydroxytryptamine2005/08/01English71
An ab initio study on nucleic acid bases aromaticities2005/01/01English71
Augmented Gaussian basis sets of triple and quadruple zeta valence quality for the atoms H and from Li to Ar: Applications in HF, MP2, and DFT calculations of molecular dipole moment and dipole (hyper)polarizability2007/05/01English70
A New dimension to quantum chemistry: Theoretical methods for the analytic evaluation of first, second, and third derivatives of the molecular electronic energy with respect to nuclear coordinates1986/02/01English70
Similarity and complementarity in chemistry1992/03/01English69
Prediction of high weight polymers glass transition temperature using RBF neural networks2005/03/01English68
A DFT study of the optical properties of substituted Zn(II)TPP complexes2006/02/01English68
Recent advances in understanding the structure and reactivity of clays using electronic structure calculations2006/04/01English68
QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis2003/08/01English68