Works matching IS 01928651 AND DT 2001 AND VI 22 AND IP 14

Results: 10

NMR 3J(C1,H3) couplings in 1-X-bicyclo[1.1.1]pentanes. FPT-DFT and NBO studies of hyperconjugative interactions and heavy atom substituent effects.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 14, p. 1615, doi. 10.1002/jcc.1117

By:

Barone, Verónica;
Peralta, Juan E.;
Contreras, Rubén H.

Publication type:

Article

Intra- and intermolecular interactions in crystals of polar molecules. A study by the mixed quantum mechanical/molecular mechanical SCMP-NDDO method.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 14, p. 1679, doi. 10.1002/jcc.1123

By:

Ferenczy, György G.;
Ángyán, János G.

Publication type:

Article

Localization function study of excitation processes in a set of small isoelectronic molecules.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 14, p. 1702, doi. 10.1002/jcc.1125

By:

Chesnut, D. B.

Publication type:

Article

Efficient exploration of conformational space using the stochastic search method: application to β-peptide oligomers.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 14, p. 1646, doi. 10.1002/jcc.1120

By:

Chandrasekhar, Jayaraman;
Saunders, Martin;
Jorgensen, William L.

Publication type:

Article

Artificial neural networks applied for studying metallic complexes.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 14, p. 1691, doi. 10.1002/jcc.1124

By:

de Viterbo, V. D.;
Belchior, J. C.

Publication type:

Article

Correspondence between GTO and STO molecular basis sets.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 14, p. 1655, doi. 10.1002/jcc.1121

By:

Fernández Rico, J.;
López, R.;
Ramírez, G.;
Ema, I.

Publication type:

Article

Parametrization of the Becke3-LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 14, p. 1666, doi. 10.1002/jcc.1122

By:

Poater, Jordi;
Duran, Miquel;
Solà, Miquel

Publication type:

Article

Molecular dynamics simulation of the hydrocarbon region of a biomembrane using a reduced representation model.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 14, p. 1622, doi. 10.1002/jcc.1118

By:

Whitehead, Lewis;
Edge, Colin M.;
Essex, Jonathan W.

Publication type:

Article

Multidimensional scaling of combinatorial libraries without explicit enumeration.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 14, p. 1712, doi. 10.1002/jcc.1126

By:

Agrafiotis, Dimitris K.;
Lobanov, Victor S.

Publication type:

Article

Modeling aspects of mechanisms for reactions catalyzed by metalloenzymes.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 14, p. 1634, doi. 10.1002/jcc.1119

By:

Siegbahn, P. E. M.

Publication type:

Article