Works matching IS 01928651 AND DT 2024 AND VI 45 AND IP 13

Results: 11

Mutual influence of non‐covalent interactions formed by imidazole: A systematic quantum‐chemical study.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 13, p. 1046, doi. 10.1002/jcc.27309

By:

Shitov, Daniil A.;
Krutin, Danil V.;
Tupikina, Elena Yu.

Publication type:

Article

First principle studies on structural, elastic, electronic, optical, and thermoelectric properties of new perovskite TlTaO<sub>3</sub>: For renewable energy applications.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 13, p. 1008, doi. 10.1002/jcc.27308

By:

Lakra, Sangeeta;
Mukherjee, S. K.

Publication type:

Article

Unraveling the effect of aromaticity for the dynamics of excited states of single benzene fluorophores.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 13, p. 1033, doi. 10.1002/jcc.27304

By:

Filatov, Michael;
Mironov, Vladimir;
Kraka, Elfi

Publication type:

Article

Evaluating quantum entanglement generation in two‐dimensional graphene systems through lithium ion interactions: A DFT‐based study.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 13, p. 1002, doi. 10.1002/jcc.27303

By:

Silva, Lucas de S.;
Colherinhas, Guilherme;
Cardoso, Wesley B.

Publication type:

Article

Application to nonlinear optical properties of the RSX‐QIDH double‐hybrid range‐separated functional.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 13, p. 995, doi. 10.1002/jcc.27302

By:

Rodríguez‐Mayorga, M.;
Besalú‐Sala, P.;
Pérez‐Jiménez, Á. J.;
Sancho‐García, J. C.

Publication type:

Article

Machine learning‐guided design of potent darunavir analogs targeting HIV‐1 proteases: A computational approach for antiretroviral drug discovery.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 13, p. 953, doi. 10.1002/jcc.27298

By:

Chuntakaruk, Hathaichanok;
Boonpalit, Kajjana;
Kinchagawat, Jiramet;
Nakarin, Fahsai;
Khotavivattana, Tanatorn;
Aonbangkhen, Chanat;
Shigeta, Yasuteru;
Hengphasatporn, Kowit;
Nutanong, Sarana;
Rungrotmongkol, Thanyada;
Hannongbua, Supot

Publication type:

Article

On the sensitivity of computed partial charges toward basis set and (exchange‐)correlation treatment.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 13, p. 1017, doi. 10.1002/jcc.27294

By:

Mehta, Nisha;
Martin, Jan M. L.

Publication type:

Article

Exploring the Tl2H2 potential energy surface: A comparative analysis with group 13 systems and experiment.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 13, p. 985, doi. 10.1002/jcc.27293

By:

Tang, Carson L.;
Heide, Alexander G.;
Heide, Alexandra D.;
Douberly, Gary E.;
Turney, Justin M.;
Schaefer, Henry F.

Publication type:

Article

Machine learning‐assisted search for novel coagulants: When machine learning can be efficient even if data availability is low.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 13, p. 937, doi. 10.1002/jcc.27292

By:

Rovenchak, Andrij;
Druchok, Maksym

Publication type:

Article

MARVEL analysis of high‐resolution rovibrational spectra of 13C16O2.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 13, p. 969, doi. 10.1002/jcc.27266

By:

Ibrahim, Mohammad Taha I.;
Alatoom, Dunia;
Furtenbacher, Tibor;
Császár, Attila G.;
Yurchenko, Sergei N.;
Azzam, Ala'a A. A.;
Tennyson, Jonathan

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2024, v. 45, n. 13, p. 931, doi. 10.1002/jcc.27146
Publication type:: Article