Electronic structures of 3d-metal mononitrides.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 3, p. 267, doi. 10.1002/jcc.20314
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2006 AND VI 27 AND IP 3
Results: 15
1
2
Theoretical studies on electron delocalization in diaminoguanidine.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 3, p. 334, doi. 10.1002/jcc.20338
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- Publication type:
- Article
3
Structure, magnetizability, and nuclear magnetic shielding tensors of bis-heteropentalenes. IV. Dihydrophospholophosphole isomers.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 3, p. 344, doi. 10.1002/jcc.20349
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- Publication type:
- Article
4
Parallel coupled perturbed CASSCF equations and analytic CASSCF second derivatives.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 3, p. 352, doi. 10.1002/jcc.20350
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- Publication type:
- Article
5
Activation barriers for DNA alkylation by carcinogenic methane diazonium ions.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 3, p. 277, doi. 10.1002/jcc.20334
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- Publication type:
- Article
6
A search algorithm for fixed-composition protein design.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 3, p. 375, doi. 10.1002/jcc.20346
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- Publication type:
- Article
7
The hydroperoxy radical as a hydrogen bond acceptor. HOO&bond;HCl complexes—Ab initio study.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 3, p. 287, doi. 10.1002/jcc.20333
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- Publication type:
- Article
8
Electron group functions for the analysis of the electronic structures of molecules.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 3, p. 296, doi. 10.1002/jcc.20336
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- Publication type:
- Article
9
Using internal and collective variables in Monte Carlo simulations of nucleic acid structures: Chain breakage/closure algorithm and associated Jacobians.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 3, p. 309, doi. 10.1002/jcc.20345
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- Publication type:
- Article
10
The effect of box shape on the dynamic properties of proteins simulated under periodic boundary conditions.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 3, p. 316, doi. 10.1002/jcc.20341
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- Publication type:
- Article
11
Superlinear scaling in master-slave quantum chemical calculations using in-core storage of two-electron integrals.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 3, p. 326, doi. 10.1002/jcc.20343
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- Publication type:
- Article
12
Continuous medium theory for nonequilibrium solvation: IV. Solvent reorganization energy of electron transfer based on conductor-like screening model.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 3, p. 368, doi. 10.1002/jcc.20347
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- Publication type:
- Article
13
Gaseous reaction mechanism of C<sub>2</sub>F radical with water.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 3, p. 363, doi. 10.1002/jcc.20352
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- Publication type:
- Article
14
Optimized and parallelized implementation of the electronegativity equalization method and the atom-bond electronegativity equalization method.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 3, p. 396, doi. 10.1002/jcc.20344
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- Publication type:
- Article
15
Multibaric–multithermal ensemble molecular dynamics simulations.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 3, p. 379, doi. 10.1002/jcc.20351
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- Publication type:
- Article