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

Results: 9

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