A comparative molecular mechanics, semiempirical and ab initio study of saturated five-membered ringsDOBADO, J. A; MOLINA MOLINA, J; RODRIGUEZ ESPINOSA, M et al.Journal of molecular structure. Theochem. 1994, Vol 303, pp 205-212, issn 0166-1280Article

A molecular orbital study of two vasoconstricting mycotoxins : butenolide and ergotamineMICHALAK, A; MROZEK, J; SMITH, V. H et al.Journal of molecular structure. Theochem. 1994, Vol 305, pp 1-7, issn 0166-1280Article

A relationship between the molecular polarizability, molecular dipole moment and atomic electronegativities in AB and AB_n moleculesDINUR, U.Journal of molecular structure. Theochem. 1994, Vol 303, pp 227-237, issn 0166-1280Article

Ab initio studies of crystal field effects. VIII: Structure of formamide oxime using a 15-molecule clusterPEETERS, A; VAN ALSENOY, C; LENSTRA, A. T. H et al.Journal of molecular structure. Theochem. 1994, Vol 304, Num 2, pp 101-107, issn 0166-1280Article

Ab initio study of the predissociation processes of the ground and first excited states of N₂O⁺. Potential curves of the lowest states of N₂O⁺KOMIHA, N.Journal of molecular structure. Theochem. 1994, Vol 306, Num 2-3, pp 313-320, issn 0166-1280Article

Ab initio study on low-lying vibrational states and spectroscopic constants of MgNC(X²Σ⁺)ISHII, K; HIRANO, T; NAGASHIMA, U et al.Journal of molecular structure. Theochem. 1994, Vol 305, pp 117-125, issn 0166-1280Article

An AM1 semiempirical study of the mechanism of sintering for ZnO in the presence of water and carbon dioxideVILA, F; VENTURA, O. N; VARELA, J. A et al.Journal of molecular structure. Theochem. 1994, Vol 305, pp 175-184, issn 0166-1280Article

An excited state geometry optimization study of electronic transitions in guanine and adenineMISHRA, P. C; JUG, K.Journal of molecular structure. Theochem. 1994, Vol 305, pp 139-148, issn 0166-1280Article

Calculation of tautomer preference for ridig imidazole derivativesENRIZ, R. D; JAUREGUI, E. A; TOMAS-VERT, F et al.Journal of molecular structure. Theochem. 1994, Vol 306, Num 2-3, pp 115-122, issn 0166-1280Article

Comparison af AM1 and PM3 semiempirical to ab inotio methods in the study of Diels -Alder reactions of butadiene and cyclopentadiene with cyanoethylenesJURSIC, B. S; ZDRAKOVSKI, Z.Journal of molecular structure. Theochem. 1994, Vol 309, Num 3, pp 249-257, issn 0166-1280Article

Computer study of conformational flexibility of 20 common amino acidsKOCA, J; KRIZ, Z; CARLSEN, P. H. J et al.Journal of molecular structure. Theochem. 1994, Vol 306, Num 2-3, pp 157-164, issn 0166-1280Article

Critical appraisal of the semiempirical wavefunctions by calculating ESCA chemical shifts : inner-shell binding energies in halogen atomsKOVACEK, D; KOVACEVIC, K; KORENIC, D et al.Journal of molecular structure. Theochem. 1994, Vol 304, Num 2, pp 163-171, issn 0166-1280Article

Delocalized final states in the Auger spectra of polypropyleneENDREDI, G; LIEGENER, C.-M.Journal of molecular structure. Theochem. 1994, Vol 312, Num 3, pp 275-279, issn 0166-1280Article

Effect of basis sets on ab initio SCF calculations of molecular hardnessNATH, S; SANNIGRAHI, A. B; CHATTARAJ, P. K et al.Journal of molecular structure. Theochem. 1994, Vol 306, Num 1, pp 87-90, issn 0166-1280Article

Electronegativity-based approach to a new potential energy function for bond extensionsGHANTY, T. K; GHOSH, S. K.Journal of molecular structure. Theochem. 1994, Vol 309, Num 2, pp 143-149, issn 0166-1280Article

Molecular topology, charge transfer and X-ray scattering from polyatomic gasesFREEMAN, G. R; MARCH, N. H.Journal of molecular structure. Theochem. 1994, Vol 305, pp 13-17, issn 0166-1280Article

Quantum chemical definition and calculation of oxidation numberCHANG-GUO ZHAN; FANG ZHENG; GUANG-XIAN XU et al.Journal of molecular structure. Theochem. 1994, Vol 309, Num 3, pp 309-314, issn 0166-1280Article

Reliability of the ab initio potentials for simple van der Waals systems based on second virial and thermal diffusion coefficientsTOLOSA, S; SANSON, J. A; OLIVARES DEL VALLE, F. J et al.Journal of molecular structure. Theochem. 1994, Vol 305, pp 69-78, issn 0166-1280Article

Scaled quantum mechanical (SQM) force field and vibrational assignment for styreneHARGITAI, R; SZALAY, P. G; PONGOR, G et al.Journal of molecular structure. Theochem. 1994, Vol 306, Num 2-3, pp 293-311, issn 0166-1280Article

Semiempirical calculation of the ESCA chemical shifts of the group IVA elements in a chemical environmentKOVACEK, D; MAKSIC, Z. B; PETANJEK, I et al.Journal of molecular structure. Theochem. 1994, Vol 305, pp 261-281, issn 0166-1280Article

Semiempirical scaled valence force fields for benzeneBARANOVIC, G; SCHRADER, B.Journal of molecular structure. Theochem. 1994, Vol 306, Num 2-3, pp 165-175, issn 0166-1280Article

Tetrahedral intermediate formation in the acylation step of acetylcholinesterases. A combined quantum chemical and molecular mechanical modelVASILYEV, V. V.Journal of molecular structure. Theochem. 1994, Vol 304, Num 2, pp 129-141, issn 0166-1280Article

The interaction of the N₂O molecule with metal atoms : especially berylliumBLAZEJ, M; MARCH, N. H.Journal of molecular structure. Theochem. 1994, Vol 312, Num 2, pp 127-129, issn 0166-1280Article

The use of quantum chemical indices in the interpretation of biological activity of some substituted uracilsABDUL-AHAD, P. G.Journal of molecular structure. Theochem. 1994, Vol 306, Num 2-3, pp 321-327, issn 0166-1280Article

Variational Monte Carlo treatment of molecules : a novel algorithm in terms of correlated sampling and Hartree-Fock approachHONGXIN HUANG; SHUBIN LIU.Journal of molecular structure. Theochem. 1994, Vol 312, Num 3, pp 281-288, issn 0166-1280Article