Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 28

Results: 10

ESCAPE: A novel approach for a fast estimation of dynamic correlation energies: Application to large organic molecules.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 28, p. 2491, doi. 10.1002/jcc.26025

By:

Warczinski, Lisa;
Franke, Robert;
Staemmler, Volker

Publication type:

Article

Infrared intensity analysis of hydroxyl stretching modes in carboxylic acid dimers by means of the charge–charge flux–dipole flux model.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 28, p. 2482, doi. 10.1002/jcc.26024

By:

Silva, Natieli Alves;
Haiduke, Roberto Luiz Andrade

Publication type:

Article

autoDIAS: a python tool for an automated distortion/interaction activation strain analysis.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 28, p. 2509, doi. 10.1002/jcc.26023

By:

Svatunek, Dennis;
Houk, Kendall N.

Publication type:

Article

Effects of Electronic Structure of Adjacent Carbon on the Strength of C─F⋯H─F Organofluorine Hydrogen Bonds.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 28, p. 2473, doi. 10.1002/jcc.26022

By:

Jia, Qingqing;
Li, Hai‐Bei;
Luo, Mo;
Wang, Jingjing

Publication type:

Article

Development of Nonbonded Models for Metal Cations Using the Electronic Continuum Correction.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 28, p. 2464, doi. 10.1002/jcc.26021

By:

Nikitin, Alexei;
Del Frate, Gianluca

Publication type:

Article

Multidimensional virtual‐system coupled canonical molecular dynamics to compute free‐energy landscapes of peptide multimer assembly.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 28, p. 2453, doi. 10.1002/jcc.26020

By:

Hayami, Tomonori;
Higo, Junichi;
Nakamura, Haruki;
Kasahara, Kota

Publication type:

Article

Enhancing the photoresponse by CdSe‐Dye‐TiO<sub>2</sub>‐based multijunction systems for efficient dye‐sensitized solar cells: A theoretical outlook.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 28, p. 2444, doi. 10.1002/jcc.26019

By:

Manzoor, Taniya;
Pandith, Altaf Hussain

Publication type:

Article

DelPhi Suite: New Developments and Review of Functionalities.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 28, p. 2502, doi. 10.1002/jcc.26006

By:

Li, Chuan;
Jia, Zhe;
Chakravorty, Arghya;
Pahari, Swagata;
Peng, Yunhui;
Basu, Sankar;
Koirala, Mahesh;
Panday, Shailesh Kumar;
Petukh, Marharyta;
Li, Lin;
Alexov, Emil

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2019, v. 40, n. 28, p. 2439, doi. 10.1002/jcc.25508
Publication type:: Article

Cover Image, Volume 40, Issue 28.

Published in:: Journal of Computational Chemistry, 2019, v. 40, n. 28, p. C1, doi. 10.1002/jcc.25464
Publication type:: Article