Soft-core potentials in thermodynamic integration: Comparing one- and two-step transformations.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 15, p. 3253, doi. 10.1002/jcc.21909
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- Article
Works matching IS 01928651 AND DT 2011 AND VI 32 AND IP 15
Results: 21
1
2
A semiempirical long-range corrected exchange correlation functional including a short-range Gaussian attenuation (LCgau-B97).
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- Journal of Computational Chemistry, 2011, v. 32, n. 15, p. 3269, doi. 10.1002/jcc.21912
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- Article
3
In silico evaluation of proposed biosynthetic pathways for the unique dithiolate ligand of the H-cluster of [FeFe]-hydrogenase.
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- Journal of Computational Chemistry, 2011, v. 32, n. 15, p. 3194, doi. 10.1002/jcc.21901
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- Article
4
LigDockCSA: Protein-ligand docking using conformational space annealing.
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- Journal of Computational Chemistry, 2011, v. 32, n. 15, p. 3226, doi. 10.1002/jcc.21905
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- Article
5
Interplay between halogen bond and lithium bond in MCN-LiCN-XCCH (M = H, Li, and Na; X = Cl, Br, and I) complex: The enhancement of halogen bond by a lithium bond.
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- Journal of Computational Chemistry, 2011, v. 32, n. 15, p. 3296, doi. 10.1002/jcc.21916
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- Article
6
The coupling constant polarizability and hyperpolarizabilty of <sup>1</sup> J(NH) in N-methylacetamide, and its application for the multipole spin-spin coupling constant polarizability/reaction field approach to solvation.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 15, p. 3168, doi. 10.1002/jcc.21897
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- Article
7
Fast and accurate computation schemes for evaluating vibrational entropy of proteins.
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- Journal of Computational Chemistry, 2011, v. 32, n. 15, p. 3188, doi. 10.1002/jcc.21900
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- Article
8
Density functional theory study on electron and hole transport properties of organic pentacene derivatives with electron-withdrawing substituent.
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- Journal of Computational Chemistry, 2011, v. 32, n. 15, p. 3218, doi. 10.1002/jcc.21904
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- Article
9
DynamO: a free ${\cal O}$.
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- Journal of Computational Chemistry, 2011, v. 32, n. 15, p. 3329, doi. 10.1002/jcc.21915
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- Article
10
Zinc-Homocysteine binding in cobalamin-dependent methionine synthase and its role in the substrate activation: DFT, ONIOM, and QM/MM molecular dynamics studies.
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- Journal of Computational Chemistry, 2011, v. 32, n. 15, p. 3154, doi. 10.1002/jcc.21895
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- Publication type:
- Article
11
Interactions between free radicals and a graphene fragment: Physical versus chemical bonding, charge transfer, and deformation.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 15, p. 3264, doi. 10.1002/jcc.21910
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- Article
12
A finite field method for calculating molecular polarizability tensors for arbitrary multipole rank.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 15, p. 3283, doi. 10.1002/jcc.21914
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- Article
13
QSPR study of Setschenow constants of organic compounds using MLR, ANN, and SVM analyses.
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- Journal of Computational Chemistry, 2011, v. 32, n. 15, p. 3241, doi. 10.1002/jcc.21907
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- Article
14
Molecular dynamics simulations of triflic acid and triflate ion/water mixtures: A proton conducting electrolytic component in fuel cells.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 15, p. 3319, doi. 10.1002/jcc.21929
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- Publication type:
- Article
15
New insights in quantum chemical topology studies using numerical grid-based analyses.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 15, p. 3207, doi. 10.1002/jcc.21903
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- Article
16
Accurate prediction of the enthalpies of formation for xanthophylls.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 15, p. 3175, doi. 10.1002/jcc.21899
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- Article
17
A theoretical study of CO adsorption on gold by Hückel theory and density functional theory calculations.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 15, p. 3276, doi. 10.1002/jcc.21913
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- Article
18
An efficient parallel algorithm for the calculation of unrestricted canonical MP2 energies.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 15, p. 3304, doi. 10.1002/jcc.21924
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- Article
19
Using Huffman coding method to visualize and analyze DNA sequences.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 15, p. 3233, doi. 10.1002/jcc.21906
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- Publication type:
- Article
20
Theoretical insights on the electron doping and Curie temperature in La-doped Sr<sub>2</sub>CrWO<sub>6</sub>.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 15, p. 3313, doi. 10.1002/jcc.21928
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- Article
21
Modeling the interactions between polyoxometalates and their environment.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 15, p. 3143, doi. 10.1002/jcc.21894
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- Publication type:
- Article