Works matching IS 01928651 AND DT 2012 AND VI 33 AND IP 1
Results: 14
Implementation of renormalized excitonic method at ab initio level.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 1, p. 34, doi. 10.1002/jcc.21941
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
Theoretical investigations of the reactivities of four-membered N-heterocyclic carbene analogues of the group 13 elements.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 1, p. 103, doi. 10.1002/jcc.21949
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 1, p. 18, doi. 10.1002/jcc.21937
- By:
- Publication type:
- Article
Ab initio characterization of size dependence of electronic spectra for linear anionic carbon clusters C<sub> n</sub><sup>−</sup> ( n = 4-17).
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 1, p. 93, doi. 10.1002/jcc.21948
- By:
- Publication type:
- Article
Oxygen versus sulfur: Structure and reactivity of substituted arsine oxides and arsine sulfides.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 1, p. 112, doi. 10.1002/jcc.21950
- By:
- Publication type:
- Article
Ab initio molecular dynamics approach to tunneling splitting in polyatomic molecules.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 1, p. 60, doi. 10.1002/jcc.21943
- By:
- Publication type:
- Article
A sequence-based computational model for the prediction of the solvent accessible surface area for α-helix and β-barrel transmembrane residues.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 1, p. 11, doi. 10.1002/jcc.21936
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
A computational investigation and the conformational analysis of dimers, anions, cations, and zwitterions of L-phenylalanine.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 1, p. 44, doi. 10.1002/jcc.21942
- By:
- Publication type:
- Article
Tight-binding molecular dynamics simulation of ZnSe liquid within the local environment dependence.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 1, p. 1, doi. 10.1002/jcc.21935
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article