Journal of Molecular Structure: THEOCHEM

Theoretical study of the methylic reactivity of substituted alkenes
pp. 1-7(7)
Authors: Djennane-bousmaha S.; Boucekkine A.; Lissillour R.

An assessment of density functional methods for studying molecular adsorption in cluster models of zeolites
pp. 9-16(8)
Authors: Zygmunt S.A.; Mueller R.M.; Curtiss L.A.; Iton L.E.

Ab initio and density function theory computational studies of the CH₄ + H CH₃ + H₂ reaction
pp. 17-22(6)
Author: Jursic B.S.

Stability of centrohexaindane
pp. 23-27(5)
Authors: Salcedo R.; Sansores L.E.; Guadarrama P.

Combining genetic algorithm and simulated annealing: a molecular geometry optimization study
pp. 29-39(11)
Authors: Zacharias C.R.; Lemes M.R.; Dal Pino A.

Protonation of glycine and alanine: proton affinities, intrinsic basicities and proton transfer path
pp. 41-49(9)
Authors: Topol I.A.; Burt S.K.; Toscano M.; Russo N.

An ab initio study of pyruvic acid
pp. 51-56(6)
Authors: Tarakeshwar P.; Manogaran S.

Activation of G protein-coupled receptors entails cysteine modulation of agonist binding
pp. 57-71(15)
Authors: Rubenstein L.A.; Lanzara R.G.

Energy bands and bond alternation potential in poly(para-phenylene vinylene): a comparative ab initio quantum chemical and density functional theory study
pp. 73-84(12)
Authors: Forner W.; Bogar F.; Knab R.

Investigation of the structure and properties of the potentially tautomeric 5,7-dimethyl-6H-pyrrolo[3,4-d]pyridazines in the gas and aqueous phases using the AM1 and PM3/COSMO solvation method
pp. 85-95(11)
Authors: Guven A.; Ogretir C.

Total energies of alkanes in terms of through-space and through-bond interactions. Analysis of the one-electron density matrix
pp. 97-104(8)
Author: Gineityte V.

Dynamics of electrical double layer formation at a charged solid surface
pp. 105-111(7)
Author: Chandra A.

A theoretical study of the effects governing the internal rotation process in allyl derivatives
pp. 113-136 137 138 139
Authors: Benassi R.; Taddei F.

An electronic structure investigation of the BNO-BON-NBO system
pp. 137-148(12)
Author: Su S.

Protonation of group 14 oxides: the proton affinity of SnO
pp. 149-159(11)
Authors: Rodriquez C.F.; Cunje A.; Hopkinson A.C.

Structure and stability of ammonium-sulfate and guanidium-sulfate complex
pp. 161-170(10)
Authors: Fang D.-C.; Fabian P.; Szekely Z.; Fu X.-Y.; Tang T.-H.; Csizmadia I.G.

A theoretical approach to the polymerization of N-pyrrolyl ethyl vinyl ether
pp. 171-176(6)
Authors: Yurtsever M.; Toppare L.; Yagci Y.

Analytical second derivatives of molecular electronic energy integrals obtained by spherical gaussian orbital
pp. 177-190(14)
Authors: Pakiari A.H.; Oftadeh M.

Calculation of molecular energies by atom-bond electronegativity equalization method
pp. 191-199(9)
Authors: Wang C.-S.; Li S.-M.; Yang Z.-Z.

Vector parametrization of the three-atom problem in quantum mechanics II. Valence vectors
pp. 201-208(8)
Authors: Gatti F.; Iung C.; Chapuisat X.

Influence of DFT-calculated electron correlation on energies and geometries of retinals and of retinal derivatives related to the bacteriorhodopsin and rhodopsin chromophores
pp. 209-218(10)
Authors: Terstegen F.; Buss V.

An ab initio SCF study on the tautomerisation of the 8-oxo-guanine and xanthine
pp. 219-229(11)
Authors: Cysewski P.; Jeziorek D.

Long-range dispersion coefficients for like centrosymmetric linear molecules and an application to H₂-H₂
pp. 231-239(9)
Authors: Magnasco V.; Ottonelli M.; Figari G.; Rui M.; Costa C.

Ab initio calculations on the molecular structure of fluorocyanopolyynes
pp. 241-245(5)
Author: La Manna G.

Ab initio calculations on blocked Pro-Ala dipeptides
pp. 247-258(12)
Authors: Antohi O.; Sapse A.-M.

New isomerization operations for fullerene graphs
pp. 259-268(10)
Authors: Astakhova T.Y.; Vinogradov G.A.

On the electronic density of states of copolymers of silole and pyrrole
pp. 269-276(8)
Authors: Bakhshi A.K.; Rattan P.