Works matching IS 17590876 AND DT 2020 AND VI 10 AND IP 1

Results: 10

Cover Image, Volume 10, Issue 1.

Published in:

WIREs: Computational Molecular Science, 2020, v. 10, n. 1, p. N.PAG, doi. 10.1002/wcms.1459

By:

Sakti, Aditya W.;
Nishimura, Yoshifumi;
Nakai, Hiromi

Publication type:

Article

Making machine learning a useful tool in the accelerated discovery of transition metal complexes.

Published in:

WIREs: Computational Molecular Science, 2020, v. 10, n. 1, p. N.PAG, doi. 10.1002/wcms.1439

By:

Kulik, Heather J.

Publication type:

Article

Theoretical X‐ray spectroscopy of transition metal compounds.

Published in:

WIREs: Computational Molecular Science, 2020, v. 10, n. 1, p. N.PAG, doi. 10.1002/wcms.1433

By:

Bokarev, Sergey I.;
Kühn, Oliver

Publication type:

Article

Quasistructural molecules.

Published in:

WIREs: Computational Molecular Science, 2020, v. 10, n. 1, p. N.PAG, doi. 10.1002/wcms.1432

By:

Császár, Attila G.;
Fábri, Csaba;
Sarka, János

Publication type:

Article

The quantum chemistry of attosecond molecular science.

Published in:

WIREs: Computational Molecular Science, 2020, v. 10, n. 1, p. N.PAG, doi. 10.1002/wcms.1430

By:

Palacios, Alicia;
Martín, Fernando

Publication type:

Article

From machine learning to deep learning: Advances in scoring functions for protein–ligand docking.

Published in:

WIREs: Computational Molecular Science, 2020, v. 10, n. 1, p. N.PAG, doi. 10.1002/wcms.1429

By:

Shen, Chao;
Ding, Junjie;
Wang, Zhe;
Cao, Dongsheng;
Ding, Xiaoqin;
Hou, Tingjun

Publication type:

Article

Issue information.

Published in:: WIREs: Computational Molecular Science, 2020, v. 10, n. 1, p. N.PAG, doi. 10.1002/wcms.1423
Publication type:: Article

Learning from nature: Understanding hydrogenase enzyme using computational approach.

Published in:

WIREs: Computational Molecular Science, 2020, v. 10, n. 1, p. N.PAG, doi. 10.1002/wcms.1422

By:

Qiu, Siyao;
Li, Qinye;
Xu, Yongjun;
Shen, Shaohua;
Sun, Chenghua

Publication type:

Article

Simulation and design of energy materials accelerated by machine learning.

Published in:

WIREs: Computational Molecular Science, 2020, v. 10, n. 1, p. N.PAG, doi. 10.1002/wcms.1421

By:

Wang, Hongshuai;
Ji, Yujin;
Li, Youyong

Publication type:

Article

Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments.

Published in:

WIREs: Computational Molecular Science, 2020, v. 10, n. 1, p. N.PAG, doi. 10.1002/wcms.1419

By:

Sakti, Aditya W.;
Nishimura, Yoshifumi;
Nakai, Hiromi

Publication type:

Article