Works matching IS 01928651 AND DT 2014 AND VI 35 AND IP 1

Results: 10

Structural, spectroscopic aspects, and electronic properties of (TiO2) n clusters: A study based on the use of natural algorithms in association with quantum chemical methods.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 1, p. 51, doi. 10.1002/jcc.23465

By:

Ganguly Neogi, Soumya;
Chaudhury, Pinaki

Publication type:

Article

Toward force fields for atomistic simulations of iridium-containing complexes.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 1, p. 18, doi. 10.1002/jcc.23460

By:

Hofmann, Franziska D.;
Devereux, Michael;
Pfaltz, Andreas;
Meuwly, Markus

Publication type:

Article

Multi-level quantum monte Carlo wave functions for complex reactions: The decomposition of α-hydroxy-dimethylnitrosamine.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 1, p. 30, doi. 10.1002/jcc.23461

By:

Fracchia, Francesco;
Filippi, Claudia;
Amovilli, Claudio

Publication type:

Article

Cover Image, Volume 35, Issue 1.

Published in:: Journal of Computational Chemistry, 2014, v. 35, n. 1, p. iii, doi. 10.1002/jcc.23496
Publication type:: Article

KiSThelP: A program to predict thermodynamic properties and rate constants from quantum chemistry results†.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 1, p. 82, doi. 10.1002/jcc.23470

By:

Canneaux, Sébastien;
Bohr, Frédéric;
Henon, Eric

Publication type:

Article

Small molecule-mediated control of hydroxyapatite growth: Free energy calculations benchmarked to density functional theory.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 1, p. 70, doi. 10.1002/jcc.23474

By:

Xu, Zhijun;
Yang, Yang;
Wang, Ziqiu;
Mkhonto, Donald;
Shang, Cheng;
Liu, Zhi‐Pan;
Cui, Qiang;
Sahai, Nita

Publication type:

Article

Cover Image, Volume 35, Issue 1.

Published in:: Journal of Computational Chemistry, 2014, v. 35, n. 1, p. i, doi. 10.1002/jcc.23496
Publication type:: Article

Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 1, p. 1, doi. 10.1002/jcc.23449

By:

Jesser, Anton;
Rohrmüller, Martin;
Schmidt, Wolf Gero;
Herres‐Pawlis, Sonja

Publication type:

Article

Adaptive lambda square dynamics simulation: An efficient conformational sampling method for biomolecules.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 1, p. 39, doi. 10.1002/jcc.23462

By:

Ikebe, Jinzen;
Sakuraba, Shun;
Kono, Hidetoshi

Publication type:

Article

Incorporating the excluded solvent volume and surface charges for computing solvation free energy.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 1, p. 62, doi. 10.1002/jcc.23466

By:

Yang, Pei‐Kun

Publication type:

Article

Works matching IS 01928651 AND DT 2014 AND VI 35 AND IP 1

Structural, spectroscopic aspects, and electronic properties of (TiO<sub>2</sub>)<sub> n</sub> clusters: A study based on the use of natural algorithms in association with quantum chemical methods.

Toward force fields for atomistic simulations of iridium-containing complexes.

Multi-level quantum monte Carlo wave functions for complex reactions: The decomposition of α-hydroxy-dimethylnitrosamine.

Cover Image, Volume 35, Issue 1.

KiSThelP: A program to predict thermodynamic properties and rate constants from quantum chemistry results<sup>†</sup>.

Small molecule-mediated control of hydroxyapatite growth: Free energy calculations benchmarked to density functional theory.

Cover Image, Volume 35, Issue 1.

Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory<sup>†</sup>.

Adaptive lambda square dynamics simulation: An efficient conformational sampling method for biomolecules.

Incorporating the excluded solvent volume and surface charges for computing solvation free energy.