Theoretical studies of structures and stabilities of a new odd-numbered fullerene dimer: C<sub>141</sub>.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 16, p. 2023, doi. 10.1002/jcc.20128
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2004 AND VI 25 AND IP 16
Results: 13
1
2
Solids modeled by ab initio crystal field methods, part 22: The Fock matrix transformed supermolecule model and the structure determination of D-erythronic acid-3,4-carbonate.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 16, p. 2065, doi. 10.1002/jcc.20132
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- Publication type:
- Article
3
Comparative analysis of the conformational profile of substance P using simulated annealing and molecular dynamics.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 16, p. 1937, doi. 10.1002/jcc.20114
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- Publication type:
- Article
4
Prediction of physicochemical properties of organic molecules using van der Waals surface electrostatic potentials.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 16, p. 2073, doi. 10.1002/jcc.20129
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- Publication type:
- Article
5
Efficiency of the algorithms for the calculation of Slater molecular integrals in polyatomic molecules.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 16, p. 1987, doi. 10.1002/jcc.20131
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- Publication type:
- Article
6
Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 16, p. 2006, doi. 10.1002/jcc.20113
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- Publication type:
- Article
7
Enthalpies of formation of monoderivatives of hydrocarbons: Interaction of polar groups with an alkyl group.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 16, p. 1979, doi. 10.1002/jcc.20124
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- Publication type:
- Article
8
Constant pH molecular dynamics in generalized Born implicit solvent.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 16, p. 2038, doi. 10.1002/jcc.20139
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- Publication type:
- Article
9
A force-field description of short-range repulsions for high density alkane molecular dynamics simulations.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 16, p. 1953, doi. 10.1002/jcc.20116
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- Publication type:
- Article
10
Ribonucleotide activation by enzyme ribonucleotide reductase: Understanding the role of the enzyme.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 16, p. 2031, doi. 10.1002/jcc.20127
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- Publication type:
- Article
11
Implementation and testing of stable, fast implicit solvation in molecular dynamics using the smooth-permittivity finite difference Poisson-Boltzmann method.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 16, p. 2049, doi. 10.1002/jcc.20138
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- Publication type:
- Article
12
A hybrid method of molecular dynamics and harmonic dynamics for docking of flexible ligand to flexible receptor.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 16, p. 1995, doi. 10.1002/jcc.20133
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- Publication type:
- Article
13
An efficient hybrid explicit/implicit solvent method for biomolecular simulations.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 16, p. 1967, doi. 10.1002/jcc.20119
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- Publication type:
- Article