Works matching IS 17590876 AND DT 2023 AND VI 13 AND IP 5

Results: 12

Cover Image, Volume 13, Issue 5.

Published in:

WIREs: Computational Molecular Science, 2023, v. 13, n. 5, p. 1, doi. 10.1002/wcms.1688

By:

Alegre‐Requena, Juan V.;
Sowndarya S. V., Shree;
Pérez‐Soto, Raúl;
Alturaifi, Turki M.;
Paton, Robert S.

Publication type:

Article

Ligandability and druggability assessment via machine learning.

Published in:

WIREs: Computational Molecular Science, 2023, v. 13, n. 5, p. 1, doi. 10.1002/wcms.1676

By:

Di Palma, Francesco;
Abate, Carlo;
Decherchi, Sergio;
Cavalli, Andrea

Publication type:

Article

Advances in modeling attosecond electron dynamics in molecular photoionization.

Published in:

WIREs: Computational Molecular Science, 2023, v. 13, n. 5, p. 1, doi. 10.1002/wcms.1673

By:

Ruberti, Marco;
Averbukh, Vitali

Publication type:

Article

Time‐dependent coupled‐cluster theory.

Published in:

WIREs: Computational Molecular Science, 2023, v. 13, n. 5, p. 1, doi. 10.1002/wcms.1666

By:

Sverdrup Ofstad, Benedicte;
Aurbakken, Einar;
Sigmundson Schøyen, Øyvind;
Kristiansen, Håkon Emil;
Kvaal, Simen;
Pedersen, Thomas Bondo

Publication type:

Article

Multiscale modeling and simulation of surface‐enhanced spectroscopy and plasmonic photocatalysis.

Published in:

WIREs: Computational Molecular Science, 2023, v. 13, n. 5, p. 1, doi. 10.1002/wcms.1665

By:

Liang, WanZhen;
Huang, Jiaquan;
Sun, Jin;
Zhang, Pengcheng;
Li, Akang

Publication type:

Article

Open source variational quantum eigensolver extension of the quantum learning machine for quantum chemistry.

Published in:

WIREs: Computational Molecular Science, 2023, v. 13, n. 5, p. 1, doi. 10.1002/wcms.1664

By:

Haidar, Mohammad;
Rančić, Marko J.;
Ayral, Thomas;
Maday, Yvon;
Piquemal, Jean‐Philip

Publication type:

Article

AQME: Automated quantum mechanical environments for researchers and educators.

Published in:

WIREs: Computational Molecular Science, 2023, v. 13, n. 5, p. 1, doi. 10.1002/wcms.1663

By:

Alegre‐Requena, Juan V.;
Sowndarya S. V., Shree;
Pérez‐Soto, Raúl;
Alturaifi, Turki M.;
Paton, Robert S.

Publication type:

Article

Quantum chemical modeling of organic enhanced atmospheric nucleation: A critical review.

Published in:

WIREs: Computational Molecular Science, 2023, v. 13, n. 5, p. 1, doi. 10.1002/wcms.1662

By:

Elm, Jonas;
Ayoubi, Daniel;
Engsvang, Morten;
Jensen, Andreas Buchgraitz;
Knattrup, Yosef;
Kubečka, Jakub;
Bready, Conor J.;
Fowler, Vance R.;
Harold, Shannon E.;
Longsworth, Olivia M.;
Shields, George C.

Publication type:

Article

Multiscale simulations of nanofluidics: Recent progress and perspective.

Published in:

WIREs: Computational Molecular Science, 2023, v. 13, n. 5, p. 1, doi. 10.1002/wcms.1661

By:

Xie, Chenxia;
Li, Hui

Publication type:

Article

Computational insights into the rational design of organic electrode materials for metal ion batteries.

Published in:

WIREs: Computational Molecular Science, 2023, v. 13, n. 5, p. 1, doi. 10.1002/wcms.1660

By:

Zhu, Xinyue;
Yang, Youchao;
Shu, Xipeng;
Xu, Tianze;
Jing, Yu

Publication type:

Article

A promising intersection of excited‐state‐specific methods from quantum chemistry and quantum Monte Carlo.

Published in:

WIREs: Computational Molecular Science, 2023, v. 13, n. 5, p. 1, doi. 10.1002/wcms.1659

By:

Otis, Leon;
Neuscamman, Eric

Publication type:

Article

Issue Information.

Published in:: WIREs: Computational Molecular Science, 2023, v. 13, n. 5, p. 1, doi. 10.1002/wcms.1628
Publication type:: Article