Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 31

Results: 10

GPU‐Accelerated Large‐Scale Excited‐State Simulation Based on Divide‐and‐Conquer Time‐Dependent Density‐Functional Tight‐Binding.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 31, p. 2778, doi. 10.1002/jcc.26053

By:

Yoshikawa, Takeshi;
Komoto, Nana;
Nishimura, Yoshifumi;
Nakai, Hiromi

Publication type:

Article

The Reactivity of Ambident Nucleophiles: Marcus Theory or Hard and Soft Acids and Bases Principle?

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 31, p. 2761, doi. 10.1002/jcc.26052

By:

Wang, Yi‐Gui;
Barnes, Ericka C.;
Kaya, Savaș;
Sharma, Vinit

Publication type:

Article

Transformation of organic sulfur and its functional groups in nantong and laigang coal under microwave irradiation.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 31, p. 2749, doi. 10.1002/jcc.26051

By:

Wu, Yue;
Zhang, Shengfu;
Cai, Shuangshuang;
Xiao, Xiong;
Yin, Cheng;
Xu, Jian;
Qiu, Shuxing;
Yu, Wenzhou;
Hu, Meilong;
Wen, Liangying

Publication type:

Article

GalaxyDock3: Protein–ligand docking that considers the full ligand conformational flexibility.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 31, p. 2739, doi. 10.1002/jcc.26050

By:

Yang, Jinsol;
Baek, Minkyung;
Seok, Chaok

Publication type:

Article

Pivotal Role of Nonmetal Atoms in the Stabilities, Geometries, Electronic Structures, and Isoelectronic Chemistry of Sc<sub>3</sub>X@C<sub>80</sub> (X = C, N, and O).

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 31, p. 2730, doi. 10.1002/jcc.26049

By:

Zhao, Yao‐Xiao;
Li, Meng‐Yang;
Xiong, Yi‐Ming;
Rahmani, Shirin;
Yuan, Kun;
Zhao, Rui‐Sheng;
Ehara, Masahiro;
Nagase, Shigeru;
Zhao, Xiang

Publication type:

Article

Molecular dynamics study of solubilization of cyclohexane, benzene, and phenol into mixed micelles composed of sodium dodecyl sulfate and octaethylene glycol monododecyl ether.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 31, p. 2722, doi. 10.1002/jcc.26047

By:

Takeda, Kosuke;
Fujimoto, Kazushi;
Yoshii, Noriyuki;
Okazaki, Susumu

Publication type:

Article

Efficient representation of the linear density‐density response function.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 31, p. 2712, doi. 10.1002/jcc.26046

By:

Dreßler, Christian;
Scherrer, Arne;
Ahlert, Paul;
Sebastiani, Daniel

Publication type:

Article

Replica sub‐permutation method for molecular dynamics and monte carlo simulations.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 31, p. 2694, doi. 10.1002/jcc.26030

By:

Yamauchi, Masataka;
Okumura, Hisashi

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2019, v. 40, n. 31, p. 2689, doi. 10.1002/jcc.25452
Publication type:: Article

Cover Image, Volume 40, Issue 31.

Published in:: Journal of Computational Chemistry, 2019, v. 40, n. 31, p. C1, doi. 10.1002/jcc.25464
Publication type:: Article