How hot? Systematic convergence of the replica exchange method using multiple reservoirs.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 3, p. 620, doi. 10.1002/jcc.21355
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2010 AND VI 31 AND IP 3
Results: 20
1
2
A theoretical study of topomerization of imine systems: Inversion, rotation or mixed mechanisms?
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 3, p. 520, doi. 10.1002/jcc.21323
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- Article
3
Experimental and theoretical study of the polarized infrared spectra of the hydrogen bond in 3-thiophenic acid crystal.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 3, p. 463, doi. 10.1002/jcc.21324
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- Article
4
High-level ab initio calculations on HGeCl and the equilibrium geometry of the Ã<sup>1</sup>A″ state derived from Franck-Condon analysis of the single-vibronic-level emission spectra of HGeCl and DGeCl.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 3, p. 476, doi. 10.1002/jcc.21331
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- Article
5
Rate coefficients for the reaction of OH with CF<sub>3</sub>CH<sub>2</sub>CH<sub>3</sub> (HFC-263fb) between 200 and 400 K: Ab initio, DFT, and transition state theory calculations.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 3, p. 500, doi. 10.1002/jcc.21336
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- Publication type:
- Article
6
A simple representation of energy matrix elements in terms of symmetry-invariant bases.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 3, p. 492, doi. 10.1002/jcc.21335
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- Publication type:
- Article
7
Fourier transform convolution integrals applied to generalized Born molecular volume.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 3, p. 649, doi. 10.1002/jcc.21338
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- Publication type:
- Article
8
Relativistic correlating basis sets for <sub>57</sub>La and <sub>89</sub>Ac.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 3, p. 497, doi. 10.1002/jcc.21341
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- Article
9
On the kinetic mechanism of the hydrogen abstraction reactions of the hydroxyl radical with CH<sub>3</sub>CF<sub>2</sub>Cl and CH<sub>3</sub>CFCl<sub>2</sub>: A dual level direct dynamics study.
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- Journal of Computational Chemistry, 2010, v. 31, n. 3, p. 510, doi. 10.1002/jcc.21343
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- Article
10
Excited states of OsO<sub>4</sub>: A comprehensive time-dependent relativistic density functional theory study.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 3, p. 532, doi. 10.1002/jcc.21344
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- Publication type:
- Article
11
The use of time-averaged <sup>3</sup>J<sub>HH</sub> restrained molecular dynamics (tar-MD) simulations for the conformational analysis of five-membered ring systems: Methodology and applications.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 3, p. 561, doi. 10.1002/jcc.21345
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- Article
12
Polarized basis sets for accurate calculations of static and dynamic electric properties of molecules.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 3, p. 552, doi. 10.1002/jcc.21348
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- Article
13
Transition state theory with Tsallis statistics.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 3, p. 573, doi. 10.1002/jcc.21349
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- Publication type:
- Article
14
Novel dimer based descriptors with solvational computation for QSAR study of oxadiazoylbenzoyl-ureas as novel insect-growth regulators.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 3, p. 586, doi. 10.1002/jcc.21350
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- Publication type:
- Article
15
A new strategy of outlier detection for QSAR/QSPR.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 3, p. 592, doi. 10.1002/jcc.21351
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- Publication type:
- Article
16
CANADA: Designing nucleic acid sequences for nanobiotechnology applications.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 3, p. 660, doi. 10.1002/jcc.21353
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- Publication type:
- Article
17
A combinatorial study of inverse Heusler alloys by first-principles computational methods.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 3, p. 612, doi. 10.1002/jcc.21358
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- Publication type:
- Article
18
Aten—An application for the creation, editing, and visualization of coordinates for glasses, liquids, crystals, and molecules.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 3, p. 639, doi. 10.1002/jcc.21359
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- Publication type:
- Article
19
DFT/TD-DFT investigation on Ir(III) complexes with N-heterocyclic carbene ligands: Geometries, electronic structures, absorption, and phosphorescence properties.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 3, p. 628, doi. 10.1002/jcc.21360
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- Publication type:
- Article
20
Chloride ion conduction without water coordination in the pore of ClC protein.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 3, p. 603, doi. 10.1002/jcc.21432
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- Article