Works matching IS 17590876 AND DT 2021 AND VI 11 AND IP 6

Results: 12

Cover Image, Volume 11, Issue 6.

Published in:

WIREs: Computational Molecular Science, 2021, v. 11, n. 6, p. 1, doi. 10.1002/wcms.1586

By:

Geronimo, Inacrist;
Vidossich, Pietro;
Donati, Elisa;
De Vivo, Marco

Publication type:

Article

Dimensionality reduction of complex reaction networks in heterogeneous catalysis: From linear‐scaling relationships to statistical learning techniques.

Published in:

WIREs: Computational Molecular Science, 2021, v. 11, n. 6, p. 1, doi. 10.1002/wcms.1540

By:

Pablo‐García, Sergio;
García‐Muelas, Rodrigo;
Sabadell‐Rendón, Albert;
López, Núria

Publication type:

Article

Finite temperature quantum dynamics of complex systems: Integrating thermo‐field theories and tensor‐train methods.

Published in:

WIREs: Computational Molecular Science, 2021, v. 11, n. 6, p. 1, doi. 10.1002/wcms.1539

By:

Borrelli, Raffaele;
Gelin, Maxim F.

Publication type:

Article

Exploring paths of chemical transformations in molecular and periodic systems: An approach utilizing force.

Published in:

WIREs: Computational Molecular Science, 2021, v. 11, n. 6, p. 1, doi. 10.1002/wcms.1538

By:

Maeda, Satoshi;
Harabuchi, Yu

Publication type:

Article

Investigations of water/oxide interfaces by molecular dynamics simulations.

Published in:

WIREs: Computational Molecular Science, 2021, v. 11, n. 6, p. 1, doi. 10.1002/wcms.1537

By:

Wang, Ruiyu;
Klein, Michael L.;
Carnevale, Vincenzo;
Borguet, Eric

Publication type:

Article

Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods.

Published in:

WIREs: Computational Molecular Science, 2021, v. 11, n. 6, p. 1, doi. 10.1002/wcms.1536

By:

Liu, Junzi;
Cheng, Lan

Publication type:

Article

Computational investigations of polymerase enzymes: Structure, function, inhibition, and biotechnology.

Published in:

WIREs: Computational Molecular Science, 2021, v. 11, n. 6, p. 1, doi. 10.1002/wcms.1534

By:

Geronimo, Inacrist;
Vidossich, Pietro;
Donati, Elisa;
De Vivo, Marco

Publication type:

Article

Theoretical modeling for interfacial catalysis.

Published in:

WIREs: Computational Molecular Science, 2021, v. 11, n. 6, p. 1, doi. 10.1002/wcms.1531

By:

Zhou, Lingyun;
Zhuo, Lingshu;
Yuan, Ruming;
Fu, Gang

Publication type:

Article

Rational design of allosteric modulators: Challenges and successes.

Published in:

WIREs: Computational Molecular Science, 2021, v. 11, n. 6, p. 1, doi. 10.1002/wcms.1529

By:

Chatzigoulas, Alexios;
Cournia, Zoe

Publication type:

Article

Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions.

Published in:

WIREs: Computational Molecular Science, 2021, v. 11, n. 6, p. 1, doi. 10.1002/wcms.1528

By:

Rehn, Dirk R.;
Rinkevicius, Zilvinas;
Herbst, Michael F.;
Li, Xin;
Scheurer, Maximilian;
Brand, Manuel;
Dempwolff, Adrian L.;
Brumboiu, Iulia E.;
Fransson, Thomas;
Dreuw, Andreas;
Norman, Patrick

Publication type:

Article

Modeling of the spectroscopy of core electrons with density functional theory.

Published in:: WIREs: Computational Molecular Science, 2021, v. 11, n. 6, p. 1, doi. 10.1002/wcms.1527
Publication type:: Article

Issue Information.

Published in:: WIREs: Computational Molecular Science, 2021, v. 11, n. 6, p. 1, doi. 10.1002/wcms.1488
Publication type:: Article