Works matching IS 01928651 AND DT 2017 AND VI 38 AND IP 13

Results: 10

Extension of CAVS coarse-grained model to phospholipid membranes: The importance of electrostatics.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 13, p. 971, doi. 10.1002/jcc.24770

By:

Shen, Hujun;
Deng, Mingsen;
Zhang, Yachao

Publication type:

Article

Toward deformation densities for intramolecular interactions without radical reference states using the fragment, atom, localized, delocalized, and interatomic (FALDI) charge density decomposition scheme.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 13, p. 981, doi. 10.1002/jcc.24772

By:

Lange, Jurgens Hendrik;
Cukrowski, Ignacy

Publication type:

Article

Theoretical approaches for predicting the color of rigid dyes in solution.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 13, p. 998, doi. 10.1002/jcc.24774

By:

Di Tommaso, Stefania;
Bousquet, Diane;
Moulin, Delphine;
Baltenneck, Frédéric;
Riva, Priscilla;
David, Hervé;
Fadli, Aziz;
Gomar, Jérôme;
Ciofini, Ilaria;
Adamo, Carlo

Publication type:

Article

FFLUX: Transferability of polarizable machine-learned electrostatics in peptide chains.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 13, p. 1005, doi. 10.1002/jcc.24775

By:

Fletcher, Timothy L.;
Popelier, Paul L. A.

Publication type:

Article

Erratum.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 13, p. 1015, doi. 10.1002/jcc.24777
Publication type:: Article

Cover Image, Volume 38, Issue 13.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 13, p. i, doi. 10.1002/jcc.24797
Publication type:: Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 13, p. 935, doi. 10.1002/jcc.24620
Publication type:: Article

Calculations of solid-state <sup>43</sup>Ca NMR parameters: A comparison of periodic and cluster approaches and an evaluation of DFT functionals.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 13, p. 949, doi. 10.1002/jcc.24763

By:

Holmes, Sean T.;
Bai, Shi;
Iuliucci, Robbie J.;
Mueller, Karl T.;
Dybowski, Cecil

Publication type:

Article

Accurate, robust, and reliable calculations of Poisson-Boltzmann binding energies.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 13, p. 941, doi. 10.1002/jcc.24757

By:

Nguyen, Duc D.;
Wang, Bao;
Wei, Guo‐Wei

Publication type:

Article

Chemical bonding in excited states: Energy transfer and charge redistribution from a real space perspective.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 13, p. 957, doi. 10.1002/jcc.24769

By:

Jara‐Cortés, Jesús;
Guevara‐Vela, José Manuel;
Martín Pendás, Ángel;
Hernández‐Trujillo, Jesús

Publication type:

Article