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

Results: 10

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