Works matching IS 01928651 AND DT 2021 AND VI 42 AND IP 32

Results: 9

Local perturbations of periodic systems. Chemisorption and point defects by GoGreenGo.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 32, p. 2352, doi. 10.1002/jcc.26766

By:

Popov, Ilya V.;
Kushnir, Timofei S.;
Tchougréeff, Andrei L.

Publication type:

Article

XEDA, a fast and multipurpose energy decomposition analysis program.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 32, p. 2341, doi. 10.1002/jcc.26765

By:

Tang, Zhen;
Song, Yanlin;
Zhang, Shu;
Wang, Wei;
Xu, Yuan;
Wu, Di;
Wu, Wei;
Su, Peifeng

Publication type:

Article

Feshbach resonances in D + HD(v = 1, j = 0) reaction at low collision energies.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 32, p. 2334, doi. 10.1002/jcc.26763

By:

Bai, Yuwen;
Buren, Bayaer;
Yang, Zijiang;
Zhou, Boyi;
Chen, Maodu

Publication type:

Article

Advances in vibrational configuration interaction theory ‐ part 1: Efficient calculation of vibrational angular momentum terms.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 32, p. 2321, doi. 10.1002/jcc.26762

By:

Mathea, Tina;
Rauhut, Guntram

Publication type:

Article

Evaluation of a new series of pyrazole derivatives as a potent epidermal growth factor receptor inhibitory activity: QSAR modeling using quantum‐chemical descriptors.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 32, p. 2306, doi. 10.1002/jcc.26761

By:

Said, Ridha Ben;
Hanachi, Riadh;
Rahali, Seyfeddine;
Alkhalifah, Mohammed A. M.;
Alresheedi, Faisal;
Tangour, Bahoueddine;
Hochlaf, Majdi

Publication type:

Article

A complex Gaussian approach to molecular photoionization.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 32, p. 2294, doi. 10.1002/jcc.26760

By:

Ammar, Abdallah;
Ancarani, Lorenzo Ugo;
Leclerc, Arnaud

Publication type:

Article

Repurposing fusion inhibitor peptide against SARS‐CoV‐2.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 32, p. 2283, doi. 10.1002/jcc.26758

By:

Efaz, Faiyaz Md.;
Islam, Shafiqul;
Talukder, Shafi Ahmad;
Akter, Shaila;
Tashrif, Md. Zakaria;
Ali, Md. Ackas;
Sufian, Md. Abu;
Parves, Md. Rimon;
Islam, Md. Jahirul;
Halim, Mohammad A.

Publication type:

Article

An automatized workflow from molecular dynamic simulation to quantum chemical methods to identify elementary reactions and compute reaction constants.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 32, p. 2264, doi. 10.1002/jcc.26757

By:

Schmitz, Gunnar;
Yönder, Özlem;
Schnieder, Bastian;
Schmid, Rochus;
Hättig, Christof

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2021, v. 42, n. 32, p. 2259, doi. 10.1002/jcc.26349
Publication type:: Article