Works matching IS 17590876 AND DT 2021 AND VI 11 AND IP 5

Results: 12

Cover Image, Volume 11, Issue 5.

Published in:

WIREs: Computational Molecular Science, 2021, v. 11, n. 5, p. 1, doi. 10.1002/wcms.1569

By:

Piras, Anna;
Ehlert, Christopher;
Gryn'ova, Ganna

Publication type:

Article

Sensing and sensitivity: Computational chemistry of graphene‐based sensors.

Published in:

WIREs: Computational Molecular Science, 2021, v. 11, n. 5, p. 1, doi. 10.1002/wcms.1526

By:

Piras, Anna;
Ehlert, Christopher;
Gryn'ova, Ganna

Publication type:

Article

Incremental treatments of the full configuration interaction problem.

Published in:

WIREs: Computational Molecular Science, 2021, v. 11, n. 5, p. 1, doi. 10.1002/wcms.1525

By:

Eriksen, Janus J.;
Gauss, Jürgen

Publication type:

Article

Mechanisms beyond energetics revealed by multiscale kinetic modeling of 2D‐material growth and nanocatalysis.

Published in:

WIREs: Computational Molecular Science, 2021, v. 11, n. 5, p. 1, doi. 10.1002/wcms.1524

By:

Jiang, Huijun;
Hou, Zhonghuai

Publication type:

Article

Toward computational design of chemical reactions with reaction phase diagram.

Published in:

WIREs: Computational Molecular Science, 2021, v. 11, n. 5, p. 1, doi. 10.1002/wcms.1514

By:

Guo, Chenxi;
Fu, Xiaoyan;
Long, Jun;
Li, Huan;
Qin, Gangqiang;
Cao, Ang;
Jing, Huijuan;
Xiao, Jianping

Publication type:

Article

Molecular diatomic spectroscopy data.

Published in:: WIREs: Computational Molecular Science, 2021, v. 11, n. 5, p. 1, doi. 10.1002/wcms.1520
Publication type:: Article

Selectivity in organocatalysis—From qualitative to quantitative predictive models.

Published in:

WIREs: Computational Molecular Science, 2021, v. 11, n. 5, p. 1, doi. 10.1002/wcms.1518

By:

Sterling, Alistair J.;
Zavitsanou, Stamatia;
Ford, Joseph;
Duarte, Fernanda

Publication type:

Article

QUESTDB: A database of highly accurate excitation energies for the electronic structure community.

Published in:

WIREs: Computational Molecular Science, 2021, v. 11, n. 5, p. 1, doi. 10.1002/wcms.1517

By:

Véril, Mickaël;
Scemama, Anthony;
Caffarel, Michel;
Lipparini, Filippo;
Boggio‐Pasqua, Martial;
Jacquemin, Denis;
Loos, Pierre‐François

Publication type:

Article

Toxicity prediction based on artificial intelligence: A multidisciplinary overview.

Published in:

WIREs: Computational Molecular Science, 2021, v. 11, n. 5, p. 1, doi. 10.1002/wcms.1516

By:

Pérez Santín, Efrén;
Rodríguez Solana, Raquel;
González García, Mariano;
García Suárez, María Del Mar;
Blanco Díaz, Gerardo David;
Cima Cabal, María Dolores;
Moreno Rojas, José Manuel;
López Sánchez, José Ignacio

Publication type:

Article

Gaussian accelerated molecular dynamics: Principles and applications.

Published in:

WIREs: Computational Molecular Science, 2021, v. 11, n. 5, p. 1, doi. 10.1002/wcms.1521

By:

Wang, Jinan;
Arantes, Pablo R.;
Bhattarai, Apurba;
Hsu, Rohaine V.;
Pawnikar, Shristi;
Huang, Yu‐ming M.;
Palermo, Giulia;
Miao, Yinglong

Publication type:

Article

Machine learning, artificial intelligence, and data science breaking into drug design and neglected diseases.

Published in:

WIREs: Computational Molecular Science, 2021, v. 11, n. 5, p. 1, doi. 10.1002/wcms.1513

By:

Peña‐Guerrero, José;
Nguewa, Paul A.;
García‐Sosa, Alfonso T.

Publication type:

Article

Issue Information.

Published in:: WIREs: Computational Molecular Science, 2021, v. 11, n. 5, p. 1, doi. 10.1002/wcms.1487
Publication type:: Article