Works matching IS 01928651 AND DT 2014 AND VI 35 AND IP 2
Results: 10
A new size extensive multireference perturbation theory.
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- Journal of Computational Chemistry, 2014, v. 35, n. 2, p. 121, doi. 10.1002/jcc.23471
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- Article
Calibration of forcefields for molecular simulation: Sequential design of computer experiments for building cost-efficient kriging metamodels.
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- Journal of Computational Chemistry, 2014, v. 35, n. 2, p. 130, doi. 10.1002/jcc.23475
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- Article
An extensible interface for QM/MM molecular dynamics simulations with AMBER.
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- Journal of Computational Chemistry, 2014, v. 35, n. 2, p. 95, doi. 10.1002/jcc.23444
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- Article
Cover Image, Volume 35, Issue 2.
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- Journal of Computational Chemistry, 2014, v. 35, n. 2, p. iii, doi. 10.1002/jcc.23511
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- Article
Multiscale simulation of pollution gases adsorption in porous organic cage CC3.
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- Journal of Computational Chemistry, 2014, v. 35, n. 2, p. 174, doi. 10.1002/jcc.23486
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- Article
Cover Image, Volume 35, Issue 2.
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- Journal of Computational Chemistry, 2014, v. 35, n. 2, p. i, doi. 10.1002/jcc.23511
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- Article
Study of Cl<sup>−</sup>(H<sub>2</sub>O)<sub> n</sub> ( n = 1-4) using basin-hopping method coupled with density functional theory.
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- Journal of Computational Chemistry, 2014, v. 35, n. 2, p. 159, doi. 10.1002/jcc.23477
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- Article
Hamiltonian replica-exchange simulations with adaptive biasing of peptide backbone and side chain dihedral angles.
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- Journal of Computational Chemistry, 2014, v. 35, n. 2, p. 150, doi. 10.1002/jcc.23476
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- Article
Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method.
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- Journal of Computational Chemistry, 2014, v. 35, n. 2, p. 166, doi. 10.1002/jcc.23481
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- Article
The photoisomerization of 11- cis-retinal protonated schiff base in gas phase: Insight from spin-flip density functional theory.
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- Journal of Computational Chemistry, 2014, v. 35, n. 2, p. 109, doi. 10.1002/jcc.23463
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- Article