Works matching IS 01928651 AND DT 2017 AND VI 38 AND IP 9

Results: 10

Conformational Space of a Polyphilic Molecule with a Fluorophilic Side Chain Integrated in a DPPC Bilayer.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 9, p. 576, doi. 10.1002/jcc.24711

By:

von Rudorff, Guido F.;
Watermann, Tobias;
Guo, Xiang‐Yang;
Sebastiani, Daniel

Publication type:

Article

DelPhiForce, a tool for electrostatic force calculations: Applications to macromolecular binding.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 9, p. 584, doi. 10.1002/jcc.24715

By:

Li, Lin;
Chakravorty, Arghya;
Alexov, Emil

Publication type:

Article

Assessment of range-separated exchange functionals and nonempirical functional tuning for calculating the static second hyperpolarizabilities of streptocyanines.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 9, p. 594, doi. 10.1002/jcc.24716

By:

Wang, Chao;
Yuan, Yizhong;
Tian, Xiaohui

Publication type:

Article

An averaged polarizable potential for multiscale modeling in phospholipid membranes.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 9, p. 601, doi. 10.1002/jcc.24718

By:

Witzke, Sarah;
List, Nanna Holmgaard;
Olsen, Jógvan Magnus Haugaard;
Steinmann, Casper;
Petersen, Michael;
Beerepoot, Maarten T. P.;
Kongsted, Jacob

Publication type:

Article

Prediction of excited-state properties of oligoacene crystals using polarizable continuum model-tuned range-separated hybrid functional approach.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 9, p. 569, doi. 10.1002/jcc.24736

By:

Hu, Zhubin;
Zhou, Bin;
Sun, Zhenrong;
Sun, Haitao

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 9, p. 563, doi. 10.1002/jcc.24612
Publication type:: Article

ForConX: A forcefield conversion tool based on XML.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 9, p. 629, doi. 10.1002/jcc.24708

By:

Lesch, Volker;
Diddens, Diddo;
Bernardes, Carlos E. S.;
Golub, Benjamin;
Dequidt, Alain;
Zeindlhofer, Veronika;
Sega, Marcello;
Schröder, Christian

Publication type:

Article

Cover Image, Volume 38, Issue 9.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 9, p. i, doi. 10.1002/jcc.24771
Publication type:: Article

Theoretical simulation of CO<sub>2</sub> capture in organic cage impregnated with polyoxometalates.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 9, p. 612, doi. 10.1002/jcc.24721

By:

Gao, Jingyuan;
Li, Wenliang;
Zhang, Jingping

Publication type:

Article

Automated first-principles mapping for phase-change materials.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 9, p. 620, doi. 10.1002/jcc.24724

By:

Esser, Marc;
Maintz, Stefan;
Dronskowski, Richard

Publication type:

Article