Pairwise verlet lists: Combining cell lists and verlet lists to improve memory locality and parallelism.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 1, p. 76, doi. 10.1002/jcc.21945
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2012 AND VI 33 AND IP 1
Results: 14
1
2
Linear-scaling soft-core scheme for alchemical free energy calculations.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 1, p. 25, doi. 10.1002/jcc.21938
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- Article
3
Theoretical investigations of the reactivities of four-membered N-heterocyclic carbene analogues of the group 13 elements.
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- Journal of Computational Chemistry, 2012, v. 33, n. 1, p. 103, doi. 10.1002/jcc.21949
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- Article
4
Implementation of renormalized excitonic method at ab initio level.
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- Journal of Computational Chemistry, 2012, v. 33, n. 1, p. 34, doi. 10.1002/jcc.21941
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- Article
5
Hydrogen abstraction reactions of OH radicals with CH<sub>3</sub>CH<sub>2</sub>CH<sub>2</sub>Cl and CH<sub>3</sub>CHClCH<sub>3</sub>: A mechanistic and kinetic study.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 1, p. 66, doi. 10.1002/jcc.21944
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- Publication type:
- Article
6
The effect of structure and phase transformation on the mechanical properties of Re<sub>2</sub>N and the stability of Mn<sub>2</sub>N.
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- Journal of Computational Chemistry, 2012, v. 33, n. 1, p. 18, doi. 10.1002/jcc.21937
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- Article
7
Ab initio characterization of size dependence of electronic spectra for linear anionic carbon clusters C<sub> n</sub><sup>−</sup> ( n = 4-17).
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- Journal of Computational Chemistry, 2012, v. 33, n. 1, p. 93, doi. 10.1002/jcc.21948
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- Article
8
Oxygen versus sulfur: Structure and reactivity of substituted arsine oxides and arsine sulfides.
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- Journal of Computational Chemistry, 2012, v. 33, n. 1, p. 112, doi. 10.1002/jcc.21950
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- Article
9
Ab initio molecular dynamics approach to tunneling splitting in polyatomic molecules.
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- Journal of Computational Chemistry, 2012, v. 33, n. 1, p. 60, doi. 10.1002/jcc.21943
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- Publication type:
- Article
10
A sequence-based computational model for the prediction of the solvent accessible surface area for α-helix and β-barrel transmembrane residues.
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- Journal of Computational Chemistry, 2012, v. 33, n. 1, p. 11, doi. 10.1002/jcc.21936
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- Article
11
Electronic structure and low temperature thermoelectric properties of In<sub>24</sub> M<sub>8</sub> O<sub>48</sub> (M = Ge<sup>4+</sup>, Sn<sup>4+</sup>, Ti<sup>4+</sup>, and Zr<sup>4+</sup>).
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 1, p. 88, doi. 10.1002/jcc.21947
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- Article
12
A computational investigation and the conformational analysis of dimers, anions, cations, and zwitterions of L-phenylalanine.
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- Journal of Computational Chemistry, 2012, v. 33, n. 1, p. 44, doi. 10.1002/jcc.21942
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- Publication type:
- Article
13
Tight-binding molecular dynamics simulation of ZnSe liquid within the local environment dependence.
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- Journal of Computational Chemistry, 2012, v. 33, n. 1, p. 1, doi. 10.1002/jcc.21935
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- Publication type:
- Article
14
First-principle investigation of magnetic coupling mechanism in hypothesized A-site-ordered perovskite YMn<sub>3</sub>Sc<sub>4</sub>O<sub>12</sub>.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 1, p. 82, doi. 10.1002/jcc.21946
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- Publication type:
- Article