Works matching IS 17590876 AND DT 2018 AND VI 8 AND IP 1

Results: 12

Hydrogen-rich superconductors at high pressures.

Published in:

WIREs: Computational Molecular Science, 2018, v. 8, n. 1, p. n/a, doi. 10.1002/wcms.1330

By:

Wang, Hui;
Li, Xue;
Gao, Guoying;
Li, Yinwei;
Ma, Yanming

Publication type:

Article

BAGEL: Brilliantly Advanced General Electronic-structure Library.

Published in:

WIREs: Computational Molecular Science, 2018, v. 8, n. 1, p. n/a, doi. 10.1002/wcms.1331

By:

Shiozaki, Toru

Publication type:

Article

Issue information.

Published in:: WIREs: Computational Molecular Science, 2018, v. 8, n. 1, p. n/a, doi. 10.1002/wcms.1332
Publication type:: Article

The COSMO and COSMO-RS solvation models.

Published in:

WIREs: Computational Molecular Science, 2018, v. 8, n. 1, p. n/a, doi. 10.1002/wcms.1338

By:

Klamt, Andreas

Publication type:

Article

Advanced models for water simulations.

Published in:

WIREs: Computational Molecular Science, 2018, v. 8, n. 1, p. n/a, doi. 10.1002/wcms.1355

By:

Demerdash, Omar;
Wang, Lee‐Ping;
Head‐Gordon, Teresa

Publication type:

Article

Cover Image, Volume 8, Issue 1.

Published in:

WIREs: Computational Molecular Science, 2018, v. 8, n. 1, p. n/a, doi. 10.1002/wcms.1356

By:

Klamt, Andreas

Publication type:

Article

Integrative approaches in HIV-1 non-nucleoside reverse transcriptase inhibitor design.

Published in:

WIREs: Computational Molecular Science, 2018, v. 8, n. 1, p. n/a, doi. 10.1002/wcms.1328

By:

Poongavanam, Vasanthanathan;
Namasivayam, Vigneshwaran;
Vanangamudi, Murugesan;
Al Shamaileh, Hadi;
Veedu, Rakesh N.;
Kihlberg, Jan;
Murugan, N. Arul

Publication type:

Article

Software update: the ORCA program system, version 4.0.

Published in:

WIREs: Computational Molecular Science, 2018, v. 8, n. 1, p. n/a, doi. 10.1002/wcms.1327

By:

Neese, Frank

Publication type:

Article

Reaction coordinates and transition states in enzymatic catalysis.

Published in:

WIREs: Computational Molecular Science, 2018, v. 8, n. 1, p. n/a, doi. 10.1002/wcms.1329

By:

Zinovjev, Kirill;
Tuñón, Iñaki

Publication type:

Article

P ySCF: the Python-based simulations of chemistry framework.

Published in:

WIREs: Computational Molecular Science, 2018, v. 8, n. 1, p. n/a, doi. 10.1002/wcms.1340

By:

Sun, Qiming;
Berkelbach, Timothy C.;
Blunt, Nick S.;
Booth, George H.;
Guo, Sheng;
Li, Zhendong;
Liu, Junzi;
McClain, James D.;
Sayfutyarova, Elvira R.;
Sharma, Sandeep;
Wouters, Sebastian;
Chan, Garnet Kin‐Lic

Publication type:

Article

Constructing Markov State Models to elucidate the functional conformational changes of complex biomolecules.

Published in:

WIREs: Computational Molecular Science, 2018, v. 8, n. 1, p. n/a, doi. 10.1002/wcms.1343

By:

Wang, Wei;
Cao, Siqin;
Zhu, Lizhe;
Huang, Xuhui

Publication type:

Article

Real-time time-dependent electronic structure theory.

Published in:

WIREs: Computational Molecular Science, 2018, v. 8, n. 1, p. n/a, doi. 10.1002/wcms.1341

By:

Goings, Joshua J.;
Lestrange, Patrick J.;
Li, Xiaosong

Publication type:

Article