Works matching IS 17590876 AND DT 2022 AND VI 12 AND IP 5

Results: 12

Cover Image, Volume 12, Issue 5.

Published in:

WIREs: Computational Molecular Science, 2022, v. 12, n. 5, p. 1, doi. 10.1002/wcms.1638

By:

Schwaller, Philippe;
Vaucher, Alain C.;
Laplaza, Ruben;
Bunne, Charlotte;
Krause, Andreas;
Corminboeuf, Clemence;
Laino, Teodoro

Publication type:

Article

Free and open source software for computational chemistry education.

Published in:

WIREs: Computational Molecular Science, 2022, v. 12, n. 5, p. 1, doi. 10.1002/wcms.1610

By:

Lehtola, Susi;
Karttunen, Antti J.

Publication type:

Article

Generative models for molecular discovery: Recent advances and challenges.

Published in:

WIREs: Computational Molecular Science, 2022, v. 12, n. 5, p. 1, doi. 10.1002/wcms.1608

By:

Bilodeau, Camille;
Jin, Wengong;
Jaakkola, Tommi;
Barzilay, Regina;
Jensen, Klavs F.

Publication type:

Article

From quantum‐derived principles underlying cysteine reactivity to combating the COVID‐19 pandemic.

Published in:

WIREs: Computational Molecular Science, 2022, v. 12, n. 5, p. 1, doi. 10.1002/wcms.1607

By:

Mazmanian, Karine;
Chen, Ting;
Sargsyan, Karen;
Lim, Carmay

Publication type:

Article

Software update: The ORCA program system—Version 5.0.

Published in:: WIREs: Computational Molecular Science, 2022, v. 12, n. 5, p. 1, doi. 10.1002/wcms.1606
Publication type:: Article

Vibrational spectroscopy by means of first‐principles molecular dynamics simulations.

Published in:

WIREs: Computational Molecular Science, 2022, v. 12, n. 5, p. 1, doi. 10.1002/wcms.1605

By:

Ditler, Edward;
Luber, Sandra

Publication type:

Article

Structure–function relationship of long noncoding RNAs: Advances and challenges.

Published in:

WIREs: Computational Molecular Science, 2022, v. 12, n. 5, p. 1, doi. 10.1002/wcms.1609

By:

Longkumer, Imliyangla;
Mishra, Seema

Publication type:

Article

Using machine‐learning‐driven approaches to boost hot‐spot's knowledge.

Published in:

WIREs: Computational Molecular Science, 2022, v. 12, n. 5, p. 1, doi. 10.1002/wcms.1602

By:

Rosário‐Ferreira, Nícia;
Bonvin, Alexandre M. J. J.;
Moreira, Irina S.

Publication type:

Article

Molecular electrostatic potential analysis: A powerful tool to interpret and predict chemical reactivity.

Published in:

WIREs: Computational Molecular Science, 2022, v. 12, n. 5, p. 1, doi. 10.1002/wcms.1601

By:

Suresh, Cherumuttathu H.;
Remya, Geetha S.;
Anjalikrishna, Puthannur K.

Publication type:

Article

Issue Information.

Published in:: WIREs: Computational Molecular Science, 2022, v. 12, n. 5, p. 1, doi. 10.1002/wcms.1552
Publication type:: Article

Machine intelligence for chemical reaction space.

Published in:

WIREs: Computational Molecular Science, 2022, v. 12, n. 5, p. 1, doi. 10.1002/wcms.1604

By:

Schwaller, Philippe;
Vaucher, Alain C.;
Laplaza, Ruben;
Bunne, Charlotte;
Krause, Andreas;
Corminboeuf, Clemence;
Laino, Teodoro

Publication type:

Article

A review of molecular representation in the age of machine learning.

Published in:

WIREs: Computational Molecular Science, 2022, v. 12, n. 5, p. 1, doi. 10.1002/wcms.1603

By:

Wigh, Daniel S.;
Goodman, Jonathan M.;
Lapkin, Alexei A.

Publication type:

Article