Works matching IS 01928651 AND DT 2000 AND VI 21 AND IP 14

Results: 9

Multicanonical procedure for continuum peptide models.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 14, p. 1251, doi. 10.1002/1096-987X(20001115)21:14<1251::AID-JCC4>3.0.CO;2-O

By:

Yaşar, Fatih;
Çelik, Tarik;
Berg, Bernd A.;
Meirovitch, Hagai

Publication type:

Article

A theoretical study of catalytic hydration reactions of ethylene.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 14, p. 1292, doi. 10.1002/1096-987X(20001115)21:14<1292::AID-JCC8>3.0.CO;2-5

By:

Nakagawa, Yoshinao;
Tajima, Nobuo;
Hirao, Kimihiko

Publication type:

Article

Theoretical determination of electron affinity and ionization potential of DNA and RNA bases.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 14, p. 1243, doi. 10.1002/1096-987X(20001115)21:14<1243::AID-JCC3>3.0.CO;2-M

By:

Russo, Nino;
Toscano, Marirosa;
Grand, André

Publication type:

Article

Mechanism of some 1:2 hydrogen transfer reactions through bond variation indices.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 14, p. 1283, doi. 10.1002/1096-987X(20001115)21:14<1283::AID-JCC7>3.0.CO;2-6

By:

Rao, Sreedhara V.

Publication type:

Article

Van der Waals effects between hydrogen and first-row atoms in molecular mechanics (MM3/MM4).

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 14, p. 1229, doi. 10.1002/1096-987X(20001115)21:14<1229::AID-JCC2>3.0.CO;2-9

By:

Allinger, Norman L.;
Durkin, Kathleen A.

Publication type:

Article

Modal dynamics of proteins in water.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 14, p. 1274, doi. 10.1002/1096-987X(20001115)21:14<1274::AID-JCC6>3.0.CO;2-7

By:

Elezgaray, J.;
Sanejouand, Y. H.

Publication type:

Article

INDO calculations of small copper clusters and CO adsorbed on copper(100) surfaces.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 14, p. 1221, doi. 10.1002/1096-987X(20001115)21:14<1221::AID-JCC1>3.0.CO;2-#

By:

Persson, Petter;
Bustad, Johnny;
Zerner, Michael C.

Publication type:

Article

Computing the superexchange electronic factor of electron transfer theory using a grid-based numerical method.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 14, p. 1262, doi. 10.1002/1096-987X(20001115)21:14<1262::AID-JCC5>3.0.CO;2-H

By:

Wells, M. C.;
Lucchese, R. R.

Publication type:

Article

Kinetics of the hydrogen abstraction reactions of 1,1- and 1,2-difluoroethane with hydroxyl radical: an ab initio study.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 14, p. 1305, doi. 10.1002/1096-987X(20001115)21:14<1305::AID-JCC9>3.0.CO;2-#

By:

Chandra, Asit K.;
Uchimaru, Tadafumi;
Sugie, Masaaki

Publication type:

Article