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Works matching IS 01928651 AND DT 2022 AND VI 43 AND IP 32

Results: 5

1

Development of QM/MM (ABEEM polarizable force field) method to simulate the excision reaction mechanism of damaged cytosine.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 32, p. 2139, doi. 10.1002/jcc.27008

By:

Liu, Cui;
Ren, Yang;
Gao, Xiao‐qin;
Du, Xue;
Yang, Zhong‐zhi

Publication type:

Article

2

Benchmark of density functional theory methods for the study of organic polysulfides.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 32, p. 2131, doi. 10.1002/jcc.27007

By:

Sharma, Jyoti;
Champagne, Pier Alexandre

Publication type:

Article

3

Toward more potent imidazopyridine inhibitors of Candida albicans Bdf1: Modeling the role of structural waters in selective ligand binding.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 32, p. 2121, doi. 10.1002/jcc.26997

By:

Zhou, Yingsheng;
Overhulse, Justin M.;
Dupper, Nathan J.;
Guo, Yanchun;
Kashemirov, Boris A.;
Wei, Kaiyao;
Govin, Jérôme;
Petosa, Carlo;
McKenna, Charles E.

Publication type:

Article

4

Sensitivity of coupled cluster electronic properties on the reference determinant: Can Kohn–Sham orbitals be more beneficial than Hartree–Fock orbitals?

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 32, p. 2103, doi. 10.1002/jcc.26996

By:

Benedek, Zsolt;
Timár, Paula;
Szilvási, Tibor;
Barcza, Gergely

Publication type:

Article

5

Issue Information.

Published in:: Journal of Computational Chemistry, 2022, v. 43, n. 32, p. 2099, doi. 10.1002/jcc.26687
Publication type:: Article