Theoretical study of the internal elimination reactions of xanthate precursors.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 16, p. 2023
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2003 AND VI 24 AND IP 16
Results: 13
1
2
Theoretical approach to the mechanism of reactions between halogen atoms and unsaturated hydrocarbons: The Cl + propene reaction.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 16, p. 2044
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- Publication type:
- Article
3
A dynamic mean field theory for dissipative interacting many-electron systems: Markovian formalism and its implementation.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 16, p. 2083
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- Publication type:
- Article
4
Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF (This article includes Supplementary Material available from the authors upon request or via the Internet at ftp://ftp.wiley.com/public/journals/ jcc/suppmat/24/1963 or http://www.interscience.wiley.com/jpages/ 0192-8651/suppmat/24/v24.1963.html)
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 16, p. 1963
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- Publication type:
- Article
5
An environmental pseudopotential approach to molecular interactions: Implementation in MOLPRO.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 16, p. 2075
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- Publication type:
- Article
6
A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 16, p. 1999
- By:
- Publication type:
- Article
7
Bond energies for molecules, clusters, and deposit systems.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 16, p. 2013
- By:
- Publication type:
- Article
8
Ab initio quality properties for macromolecules using the ADMA approach (This article includes Supplementary Material available from the authors upon request or via the Internet at ftp://ftp.wiley.com/public/journals/jcc/suppmat/24/1980 or http://www.interscience.wiley.com/jpages/0192-8651/suppmat/24/v24.1980.html)
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 16, p. 1980
- By:
- Publication type:
- Article
9
Constructing irregular surfaces to enclose macromolecular complexes for mesoscale modeling using the discrete surface charge optimization (DISCO) algorithm.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 16, p. 2063
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- Publication type:
- Article
10
Intraprotein electrostatics derived from first principles: Divide-and-conquer approaches for QM/MM calculations.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 16, p. 1971
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- Publication type:
- Article
11
Computing motif correlations in proteins.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 16, p. 2032
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- Publication type:
- Article
12
Tork: Conformational analysis method for molecules and complexes.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 16, p. 1987
- By:
- Publication type:
- Article
13
Reassessment of methyl rotation barriers and conformations by correlated quantum chemistry methods.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 16, p. 2093
- By:
- Publication type:
- Article