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Works matching IS 01928651 AND DT 2021 AND VI 42 AND IP 7

Results: 7

1

Fragmentation of natural orbital occupation numbers‐based diagnostic of differential multireference character in complexes with hydrogen bonds.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 7, p. 475, doi. 10.1002/jcc.26470

By:

Šulka, Martin;
Dubecký, Matúš

Publication type:

Article

2

Revisiting the effect of f‐functions in predicting the right reaction mechanism for hypervalent iodine reagents.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 7, p. 470, doi. 10.1002/jcc.26469

By:

Sun, Tian‐Yu;
Chen, Kai;
Zhou, Huakang;
You, Tingting;
Yin, Penggang;
Wang, Xiao

Publication type:

Article

3

A diagonalization‐free optimization algorithm for solving Kohn–Sham equations of closed‐shell molecules.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 7, p. 492, doi. 10.1002/jcc.26472

By:

Mrovec, Martin;
Berger, J. A.

Publication type:

Article

4

Computational prediction on the catalytic activity of heterobimetallic complex featuring MMˊ triple bond in acetylene cyclotrimerization: Mechanistic study.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 7, p. 484, doi. 10.1002/jcc.26471

By:

Zhang, Na;
Mi, Jinhui;
Huo, Suhong;
Meng, Lingpeng;
Li, Xiaoyan

Publication type:

Article

5

Issue Information.

Published in:: Journal of Computational Chemistry, 2021, v. 42, n. 7, p. 465, doi. 10.1002/jcc.26250
Publication type:: Article

6

Comment on "Exploring nature and predicting strength of hydrogen bonds: A correlation analysis between atoms‐in‐molecules descriptors, binding energies, and energy components of symmetry‐adapted perturbation theory".

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 7, p. 516, doi. 10.1002/jcc.26475

By:

Nanayakkara, Sadisha;
Tao, Yunwen;
Kraka, Elfi

Publication type:

Article

7

Assessment of long‐range corrected density functional theory on the absorption and vibrationally resolved fluorescence spectrum of carbon nanobelts.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 7, p. 505, doi. 10.1002/jcc.26473

By:

Ahn, Dae‐Hwan;
Song, Jong‐Won

Publication type:

Article