Works matching IS 01928651 AND DT 2015 AND VI 36 AND IP 18

Results: 9

Nucleic acid reactivity: Challenges for next-generation semiempirical quantum models.

Published in:

Journal of Computational Chemistry, 2015, v. 36, n. 18, p. 1370, doi. 10.1002/jcc.23933

By:

Huang, Ming;
Giese, Timothy J.;
York, Darrin M.

Publication type:

Article

A rigorous and optimized strategy for the evaluation of the Boys function kernel in molecular electronic structure theory.

Published in:

Journal of Computational Chemistry, 2015, v. 36, n. 18, p. 1390, doi. 10.1002/jcc.23935

By:

Weiss, Alexander K. H.;
Ochsenfeld, Christian

Publication type:

Article

Quantum supercharger library: Hyper-parallelism of the Hartree- Fock method.

Published in:

Journal of Computational Chemistry, 2015, v. 36, n. 18, p. 1399, doi. 10.1002/jcc.23936

By:

Fernandes, Kyle D.;
Renison, C. Alicia;
Naidoo, Kevin J.

Publication type:

Article

Quantum supercharger library: Hyper-parallel integral derivatives algorithms for ab initio QM/MM dynamics.

Published in:

Journal of Computational Chemistry, 2015, v. 36, n. 18, p. 1410, doi. 10.1002/jcc.23938

By:

Renison, C. Alicia;
Fernandes, Kyle D.;
Naidoo, Kevin J.

Publication type:

Article

Calculation of the stability of nonperiodic solids using classical force fields and the method of increments: N2o as an example.

Published in:

Journal of Computational Chemistry, 2015, v. 36, n. 18, p. 1420, doi. 10.1002/jcc.23939

By:

Müller, Carsten;
Spångberg, Daniel

Publication type:

Article

Cover Image, Volume 36, Issue 18.

Published in:: 2015
Publication type:: Other

The competition of Y⋯o and X⋯n halogen bonds to enhance the group V σ-hole interaction in the NCY⋯o PH3⋯ NCX and O PH3⋯ NCX⋯NCY ( X, Y F, Cl, and Br) complexes.

Published in:

Journal of Computational Chemistry, 2015, v. 36, n. 18, p. 1349, doi. 10.1002/jcc.23922

By:

Li, Wei;
Zeng, Yanli;
Li, Xiaoyan;
Sun, Zheng;
Meng, Lingpeng

Publication type:

Article

A solvation-free-energy functional: A reference-modified density functional formulation.

Published in:

Journal of Computational Chemistry, 2015, v. 36, n. 18, p. 1359, doi. 10.1002/jcc.23942

By:

Sumi, Tomonari;
Mitsutake, Ayori;
Maruyama, Yutaka

Publication type:

Article

Cover Image, Volume 36, Issue 18.

Published in:: 2015
Publication type:: Other

Works matching IS 01928651 AND DT 2015 AND VI 36 AND IP 18

Nucleic acid reactivity: Challenges for next-generation semiempirical quantum models.

A rigorous and optimized strategy for the evaluation of the Boys function kernel in molecular electronic structure theory.

Quantum supercharger library: Hyper-parallelism of the Hartree- Fock method.

Quantum supercharger library: Hyper-parallel integral derivatives algorithms for ab initio QM/MM dynamics.

Calculation of the stability of nonperiodic solids using classical force fields and the method of increments: N<sub>2</sub>o as an example.

Cover Image, Volume 36, Issue 18.

The competition of Y⋯o and X⋯n halogen bonds to enhance the group V σ-hole interaction in the NCY⋯o PH<sub>3</sub>⋯ NCX and O PH<sub>3</sub>⋯ NCX⋯NCY ( X, Y F, Cl, and Br) complexes.

A solvation-free-energy functional: A reference-modified density functional formulation.

Cover Image, Volume 36, Issue 18.