Works matching IS 01928651 AND DT 2001 AND VI 22 AND IP 1

Results: 13

Molecular mechanics calculations of β-diketonate, aqua, and aqua-β-diketonate complexes of lanthanide ions using Gillespie-Kepert model.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 1, p. 38, doi. 10.1002/1096-987X(20010115)22:1<38::AID-JCC5>3.0.CO;2-R

By:

Razumov, Michael G.;
Melnikov, Vladimir L.;
Pletnev, Igor V.

Publication type:

Article

Geometry prediction of bridged zirconocene dichlorides by quantum chemical methods.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 1, p. 51, doi. 10.1002/1096-987X(20010115)22:1<51::AID-JCC6>3.0.CO;2-6

By:

Linnolahti, Mikko;
Hirva, Pipsa;
Pakkanen, Tapani A.

Publication type:

Article

New Section of the Journal of Computational Chemistry.

Published in:: Journal of Computational Chemistry, 2001, v. 22, n. 1, p. 1, doi. 10.1002/1096-987X(20010115)22:1<1::AID-JCC1>3.0.CO;2-9
Publication type:: Article

Development of the cyclic cluster approach for ionic systems.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 1, p. 89, doi. 10.1002/1096-987X(20010115)22:1<89::AID-JCC9>3.0.CO;2-7

By:

Bredow, Thomas;
Geudtner, Gerald;
Jug, Karl

Publication type:

Article

Density functional study of guanine and uracil quartets and of guanine quartet/metal ion complexes.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 1, p. 109, doi. 10.1002/1096-987X(20010115)22:1<109::AID-JCC11>3.0.CO;2-5

By:

Meyer, Michael;
Steinke, Thomas;
Brandl, Maria;
Sühnel, Jürgen

Publication type:

Article

Ab initio molecular orbital study of OH−(H2O) n in the gas phase.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 1, p. 31, doi. 10.1002/1096-987X(20010115)22:1<31::AID-JCC4>3.0.CO;2-E

By:

Masamura, Masao

Publication type:

Article

A charge analysis derived from an atomic multipole expansion.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 1, p. 79, doi. 10.1002/1096-987X(20010115)22:1<79::AID-JCC8>3.0.CO;2-B

By:

Swart, Marcel;
van Duijnen, Piet Th.;
Snijders, Jaap G.

Publication type:

Article

Analysis of XPS and XES of diamond and graphite by DFT calculations using model molecules.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 1, p. 102, doi. 10.1002/1096-987X(20010115)22:1<102::AID-JCC10>3.0.CO;2-F

By:

Endo, K.;
Koizumi, S.;
Otsuka, T.;
Suhara, M.;
Morohasi, T.;
Kurmaev, E. Z.;
Chong, D. P.

Publication type:

Article

Hessian-free low-mode conformational search for large-scale protein loop optimization: application to c- jun N-terminal kinase JNK3.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 1, p. 21, doi. 10.1002/1096-987X(20010115)22:1<21::AID-JCC3>3.0.CO;2-I

By:

Kolossváry, István;
Keserü, György M.

Publication type:

Article

HF/6-31G* energy surfaces for disaccharide analogs.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 1, p. 65, doi. 10.1002/1096-987X(20010115)22:1<65::AID-JCC7>3.0.CO;2-R

By:

French, Alfred D.;
Kelterer, Anne-Marie;
Johnson, Glenn P.;
Dowd, Michael K.;
Cramer, Christopher J.

Publication type:

Article

Improved intermolecular force field for crystalline oxohydrocarbons including OHO hydrogen bonding.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 1, p. 1, doi. 10.1002/1096-987X(20010115)22:1<1::AID-JCC2>3.0.CO;2-6

By:

Williams, Donald E.

Publication type:

Article

VMD: a graphical tool for the modern chemists.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 1, p. 132, doi. 10.1002/1096-987X(20010115)22:1<132::AID-JCC13>3.0.CO;2-Y

By:

Prall, Matthias

Publication type:

Article

Ab initio molecular orbital study on the structures and energetics of CH3OH \documentclass{article}\pagestyle{empty}\begin{document}$_{2}^{+}$\end{document}.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 1, p. 125, doi. 10.1002/1096-987X(20010115)22:1<125::AID-JCC12>3.0.CO;2-0

By:

Masamura, Masao

Publication type:

Article

Works matching IS 01928651 AND DT 2001 AND VI 22 AND IP 1

Molecular mechanics calculations of β-diketonate, aqua, and aqua-β-diketonate complexes of lanthanide ions using Gillespie-Kepert model.

Geometry prediction of bridged zirconocene dichlorides by quantum chemical methods.

New Section of the Journal of Computational Chemistry.

Development of the cyclic cluster approach for ionic systems.

Density functional study of guanine and uracil quartets and of guanine quartet/metal ion complexes.

Ab initio molecular orbital study of OH<sup>−</sup>(H<sub>2</sub>O)<sub> n</sub> in the gas phase.

A charge analysis derived from an atomic multipole expansion.

Analysis of XPS and XES of diamond and graphite by DFT calculations using model molecules.

Hessian-free low-mode conformational search for large-scale protein loop optimization: application to c- jun N-terminal kinase JNK3.

HF/6-31G* energy surfaces for disaccharide analogs.

Improved intermolecular force field for crystalline oxohydrocarbons including OHO hydrogen bonding.

VMD: a graphical tool for the modern chemists.

Ab initio molecular orbital study on the structures and energetics of CH<sub>3</sub>OH \documentclass{article}\pagestyle{empty}\begin{document}$_{2}^{+}$\end{document}.