Works matching IS 01928651 AND DT 2000 AND VI 21 AND IP 16

Results: 15

MSINDO study of large silsesquioxanes.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 16, p. 1549, doi. 10.1002/1096-987X(200012)21:16<1549::AID-JCC11>3.0.CO;2-J

By:

Jug, Karl;
Wichmann, Daniel

Publication type:

Article

Linear scaling molecular orbital calculations of biological systems using the semiempirical divide and conquer method.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 16, p. 1494, doi. 10.1002/1096-987X(200012)21:16<1494::AID-JCC6>3.0.CO;2-4

By:

van der Vaart, Arjan;
Gogonea, Valentin;
Dixon, Steven L.;
Merz, Kenneth M.

Publication type:

Article

Constraining the electron densities in DFT method as an effective way for ab initio studies of metal-catalyzed reactions.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 16, p. 1554, doi. 10.1002/1096-987X(200012)21:16<1554::AID-JCC12>3.0.CO;2-I

By:

Hong, Gongyi;
Strajbl, Marek;
Wesolowski, Tomasz A.;
Warshel, Arieh

Publication type:

Article

On the application of the IMOMO (integrated molecular orbital + molecular orbital) method.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 16, p. 1419, doi. 10.1002/1096-987X(200012)21:16<1419::AID-JCC1>3.0.CO;2-C

By:

Vreven, Thom;
Morokuma, Keiji

Publication type:

Article

Combining quantum mechanics and interatomic potential functions in ab initio studies of extended systems.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 16, p. 1470, doi. 10.1002/1096-987X(200012)21:16<1470::AID-JCC5>3.0.CO;2-L

By:

Sauer, Joachim;
Sierka, Marek

Publication type:

Article

Electron correlation in large molecular systems using the atomic orbital formalism. The case of intermolecular interactions in crystalline urea as an example.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 16, p. 1524, doi. 10.1002/1096-987X(200012)21:16<1524::AID-JCC9>3.0.CO;2-#

By:

Ayala, Philippe Y.;
Scuseria, Gustavo E.

Publication type:

Article

Foreword.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 16, p. v, doi. 10.1002/1096-987X(200012)21:16<::AID-JCC15>3.0.CO;2-#

By:

Frenking, Gernot

Publication type:

Article

Ab initio QM/MM simulations with a molecular orbital-valence bond (MOVB) method: application to an S<sub>N</sub>2 reaction in water.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 16, p. 1458, doi. 10.1002/1096-987X(200012)21:16<1458::AID-JCC4>3.0.CO;2-2

By:

Mo, Yirong;
Gao, Jiali

Publication type:

Article

Towards excitation energies and (hyper)polarizability calculations of large molecules. Application of parallelization and linear scaling techniques to time-dependent density functional response theory.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 16, p. 1511, doi. 10.1002/1096-987X(200012)21:16<1511::AID-JCC8>3.0.CO;2-C

By:

van Gisbergen, S. J. A.;
Fonseca Guerra, C.;
Baerends, E. J.

Publication type:

Article

Q-Chem 2.0: a high-performance ab initio electronic structure program package.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 16, p. 1532, doi. 10.1002/1096-987X(200012)21:16<1532::AID-JCC10>3.0.CO;2-W

By:

Kong, Jing;
White, Christopher A.;
Krylov, Anna I.;
Sherrill, David;
Adamson, Ross D.;
Furlani, Thomas R.;
Lee, Michael S.;
Lee, Aaron M.;
Gwaltney, Steven R.;
Adams, Terry R.;
Ochsenfeld, Christian;
Gilbert, Andrew T. B.;
Kedziora, Gary S.;
Rassolov, Vitaly A.;
Maurice, David R.;
Nair, Nikhil;
Shao, Yihan;
Besley, Nicholas A.;
Maslen, Paul E.;
Dombroski, Jeremy P.

Publication type:

Article

Efficient treatment of the effect of vibrations on electrical, magnetic, and spectroscopic properties.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 16, p. 1572, doi. 10.1002/1096-987X(200012)21:16<1572::AID-JCC14>3.0.CO;2-8

By:

Kirtman, Bernard;
Champagne, Benoit;
Luis, Josep M.

Publication type:

Article

A mixed quantum mechanics/molecular mechanics (QM/MM) method for large-scale modeling of chemistry in protein environments.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 16, p. 1442, doi. 10.1002/1096-987X(200012)21:16<1442::AID-JCC3>3.0.CO;2-O

By:

Murphy, R. B.;
Philipp, D. M.;
Friesner, R. A.

Publication type:

Article

Rapid evaluation of two-center two-electron integrals.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 16, p. 1505, doi. 10.1002/1096-987X(200012)21:16<1505::AID-JCC7>3.0.CO;2-4

By:

Gill, Peter M. W.;
Gilbert, Andrew T. B.;
Adams, Terry R.

Publication type:

Article

Electronic structure properties of solvated biomolecules: A quantum approach for macromolecular characterization.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 16, p. 1562, doi. 10.1002/1096-987X(200012)21:16<1562::AID-JCC13>3.0.CO;2-E

By:

Khandogin, Jana;
Hu, Anguang;
York, Darrin M.

Publication type:

Article

Aspects of hybrid QM/MM calculations: The treatment of the QM/MM interface region and geometry optimization with an application to chorismate mutase.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 16, p. 1433, doi. 10.1002/1096-987X(200012)21:16<1433::AID-JCC2>3.0.CO;2-P

By:

Hall, Richard J.;
Hindle, Sally A.;
Burton, Neil A.;
Hillier, Ian H.

Publication type:

Article