Works matching IS 01928651 AND DT 2017 AND VI 38 AND IP 14

Results: 9

Issue Information.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 14, p. 1017, doi. 10.1002/jcc.24556
Publication type:: Article

Stabilization of activated fragments by shell-wise construction of an embedding environment.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 14, p. 1023, doi. 10.1002/jcc.24749

By:

Krausbeck, Florian;
Sobez, Jan‐Grimo;
Reiher, Markus

Publication type:

Article

Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case study.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 14, p. 1084, doi. 10.1002/jcc.24780

By:

Savarese, Marika;
Raucci, Umberto;
Fukuda, Ryoichi;
Adamo, Carlo;
Ehara, Masahiro;
Rega, Nadia;
Ciofini, Ilaria

Publication type:

Article

Computational study of the reactivity of cytosine derivatives.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 14, p. 1049, doi. 10.1002/jcc.24781

By:

Jerbi, Jihène;
Springborg, Michael

Publication type:

Article

Numerical interpretation of molecular surface field in dielectric modeling of solvation.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 14, p. 1057, doi. 10.1002/jcc.24782

By:

Wang, Changhao;
Xiao, Li;
Luo, Ray

Publication type:

Article

GPU accelerated implementation of NCI calculations using promolecular density.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 14, p. 1071, doi. 10.1002/jcc.24786

By:

Rubez, Gaëtan;
Etancelin, Jean‐Matthieu;
Vigouroux, Xavier;
Krajecki, Michael;
Boisson, Jean‐Charles;
Hénon, Eric

Publication type:

Article

Cover Image, Volume 38, Issue 14.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 14, p. i, doi. 10.1002/jcc.24808
Publication type:: Article

Study of the cold charge transfer state separation at the TQ1/PC<sub>71</sub>BM interface.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 14, p. 1039, doi. 10.1002/jcc.24776

By:

Volpi, Riccardo;
Linares, Mathieu

Publication type:

Article

Density functional theory study of mechanism of epoxy-carboxylic acid curing reaction.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 14, p. 1093, doi. 10.1002/jcc.24779

By:

Ly, Uyen Q.;
Pham, My‐Phuong;
Marks, Maurice J.;
Truong, Thanh N.

Publication type:

Article