Works matching IS 17590876 AND DT 2021 AND VI 11 AND IP 2

Results: 10

Cover Image, Volume 11, Issue 2.

Published in:

WIREs: Computational Molecular Science, 2021, v. 11, n. 2, p. 1, doi. 10.1002/wcms.1523

By:

Seritan, Stefan;
Bannwarth, Christoph;
Fales, Bryan S.;
Hohenstein, Edward G.;
Isborn, Christine M.;
Kokkila‐Schumacher, Sara I. L.;
Li, Xin;
Liu, Fang;
Luehr, Nathan;
Snyder, James W.;
Song, Chenchen;
Titov, Alexey V.;
Ufimtsev, Ivan S.;
Wang, Lee‐Ping;
Martínez, Todd J.

Publication type:

Article

Cover Image, Volume 11, Issue 2.

Published in:

WIREs: Computational Molecular Science, 2021, v. 11, n. 2, p. 1, doi. 10.1002/wcms.1522

By:

Shang, Jing;
Tang, Xiao;
Kou, Liangzhi

Publication type:

Article

NCIPLOT and the analysis of noncovalent interactions using the reduced density gradient.

Published in:

WIREs: Computational Molecular Science, 2021, v. 11, n. 2, p. 1, doi. 10.1002/wcms.1497

By:

Laplaza, Rubén;
Peccati, Francesca;
A. Boto, Roberto;
Quan, Chaoyu;
Carbone, Alessandra;
Piquemal, Jean‐Philip;
Maday, Yvon;
Contreras‐García, Julia

Publication type:

Article

Two dimensional ferroelectrics: Candidate for controllable physical and chemical applications.

Published in:

WIREs: Computational Molecular Science, 2021, v. 11, n. 2, p. 1, doi. 10.1002/wcms.1496

By:

Shang, Jing;
Tang, Xiao;
Kou, Liangzhi

Publication type:

Article

Molecular modeling of organic redox‐active battery materials.

Published in:

WIREs: Computational Molecular Science, 2021, v. 11, n. 2, p. 1, doi. 10.1002/wcms.1495

By:

Fornari, Rocco Peter;
Silva, Piotr

Publication type:

Article

TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics.

Published in:

WIREs: Computational Molecular Science, 2021, v. 11, n. 2, p. 1, doi. 10.1002/wcms.1494

By:

Seritan, Stefan;
Bannwarth, Christoph;
Fales, Bryan S.;
Hohenstein, Edward G.;
Isborn, Christine M.;
Kokkila‐Schumacher, Sara I. L.;
Li, Xin;
Liu, Fang;
Luehr, Nathan;
Snyder, James W.;
Song, Chenchen;
Titov, Alexey V.;
Ufimtsev, Ivan S.;
Wang, Lee‐Ping;
Martínez, Todd J.

Publication type:

Article

Extended tight‐binding quantum chemistry methods.

Published in:

WIREs: Computational Molecular Science, 2021, v. 11, n. 2, p. 1, doi. 10.1002/wcms.1493

By:

Bannwarth, Christoph;
Caldeweyher, Eike;
Ehlert, Sebastian;
Hansen, Andreas;
Pracht, Philipp;
Seibert, Jakob;
Spicher, Sebastian;
Grimme, Stefan

Publication type:

Article

First‐principles dynamics of photoexcited molecules and materials towards a quantum description.

Published in:

WIREs: Computational Molecular Science, 2021, v. 11, n. 2, p. 1, doi. 10.1002/wcms.1492

By:

You, Peiwei;
Chen, Daqiang;
Lian, Chao;
Zhang, Cui;
Meng, Sheng

Publication type:

Article

The MolSSI QCArchive project: An open‐source platform to compute, organize, and share quantum chemistry data.

Published in:

WIREs: Computational Molecular Science, 2021, v. 11, n. 2, p. 1, doi. 10.1002/wcms.1491

By:

Smith, Daniel G. A.;
Altarawy, Doaa;
Burns, Lori A.;
Welborn, Matthew;
Naden, Levi N.;
Ward, Logan;
Ellis, Sam;
Pritchard, Benjamin P.;
Crawford, T. Daniel

Publication type:

Article

Issue Information.

Published in:: WIREs: Computational Molecular Science, 2021, v. 11, n. 2, p. 1, doi. 10.1002/wcms.1484
Publication type:: Article