Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 24

Results: 10

Improving efficiency of semi‐direct møller–plesset second‐order perturbation methods through oversubscription on multiple nodes.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 24, p. 2146, doi. 10.1002/jcc.25866

By:

Fought, Ellie L.;
Sundriyal, Vaibhav;
Sosonkina, Masha;
Windus, Theresa L.

Publication type:

Article

Electrode polarization effects on interfacial kinetics of ionic liquid at graphite surface: An extended lagrangian‐based constant potential molecular dynamics simulation study.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 24, p. 2131, doi. 10.1002/jcc.25865

By:

Inagaki, Taichi;
Nagaoka, Masataka

Publication type:

Article

Theoretical prediction of Ni(I)‐catalyst for hydrosilylation of pyridine and quinoline.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 24, p. 2119, doi. 10.1002/jcc.25864

By:

Singh, Vijay;
Sakaki, Shigeyoshi;
Deshmukh, Milind M.

Publication type:

Article

Halogen bonding with the halogenabenzene bird structure, halobenzene, and halocyclopentadiene.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 24, p. 2111, doi. 10.1002/jcc.25863

By:

Cates, Emma L.;
van Mourik, Tanja

Publication type:

Article

Thiophenols, Promising Scavengers of Peroxyl Radicals: Mechanisms and kinetics.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 24, p. 2103, doi. 10.1002/jcc.25862

By:

Carreon‐Gonzalez, Mirzam;
Vivier‐Bunge, Annik;
Alvarez‐Idaboy, Juan Raul

Publication type:

Article

Development of an ATP force field for coarse‐grained simulation of ATPases and its application to the maltose transporter.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 24, p. 2096, doi. 10.1002/jcc.25861

By:

Hirano, Ryosuke;
Yabuchi, Tsubasa;
Sakurai, Minoru;
Furuta, Tadaomi

Publication type:

Article

Vibrational echo spectroscopy of aqueous sodium bromide solutions from first principles simulations.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 24, p. 2086, doi. 10.1002/jcc.25860

By:

Ojha, Deepak;
Chandra, Amalendu

Publication type:

Article

A noniterative mean‐field QM/MM‐type approach with a linear response approximation toward an efficient free‐energy evaluation.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 24, p. 2072, doi. 10.1002/jcc.25844

By:

Kido, Kentaro

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2019, v. 40, n. 24, p. 2067, doi. 10.1002/jcc.25502
Publication type:: Article

Cover Image, Volume 40, Issue 24.

Published in:: Journal of Computational Chemistry, 2019, v. 40, n. 24, p. C1, doi. 10.1002/jcc.25464
Publication type:: Article