Works matching IS 01928651 AND DT 2017 AND VI 38 AND IP 7

Results: 9

Issue Information.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 7, p. 395, doi. 10.1002/jcc.24608
Publication type:: Article

Complex beryllium amidoboranes: Structures, stability, and evaluation of their potential as hydrogen storage materials.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 7, p. 401, doi. 10.1002/jcc.24681

By:

Davydova, Elena I.;
Lisovenko, Anna S.;
Timoshkin, Alexey Y.

Publication type:

Article

ESES: Software for Eulerian solvent excluded surface.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 7, p. 446, doi. 10.1002/jcc.24682

By:

Liu, Beibei;
Wang, Bao;
Zhao, Rundong;
Tong, Yiying;
Wei, Guo‐Wei

Publication type:

Article

Three-body expansion of the fragment molecular orbital method combined with density-functional tight-binding.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 7, p. 406, doi. 10.1002/jcc.24693

By:

Nishimoto, Yoshio;
Fedorov, Dmitri G.

Publication type:

Article

A surface site interaction point methodology for macromolecules and huge molecular databases.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 7, p. 419, doi. 10.1002/jcc.24695

By:

Oliver, Antoni;
Hunter, Christopher A.;
Prohens, Rafel;
Rosselló, Josep L.

Publication type:

Article

Efficient modeling of liquid phase photoemission spectra and reorganization energies: Difficult case of multiply charged anions.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 7, p. 427, doi. 10.1002/jcc.24696

By:

Rubešová, Martina;
Jurásková, Veronika;
Slavíček, Petr

Publication type:

Article

Mechanistic insights on DBU catalyzed β-amination of nbs to chalcone driving by water: Multiple roles of water.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 7, p. 438, doi. 10.1002/jcc.24700

By:

Yuan, Haiyan;
Zhang, Jingping

Publication type:

Article

Mutantelec: An In Silico mutation simulation platform for comparative electrostatic potential profiling of proteins.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 7, p. 467, doi. 10.1002/jcc.24712

By:

Valdebenito‐Maturana, Braulio;
Reyes‐Suarez, Jose Antonio;
Henriquez, Jaime;
Holmes, David S.;
Quatrini, Raquel;
Pohl, Ehmke;
Arenas‐Salinas, Mauricio

Publication type:

Article

Cover Image, Volume 38, Issue 6.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 7, p. i, doi. 10.1002/jcc.24747
Publication type:: Article