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Works matching IS 01928651 AND DT 2022 AND VI 43 AND IP 26

Results: 7

1

On the reliability of atoms in molecules, noncovalent index, and natural bond orbital to identify and quantify noncovalent bonds.

Published in:: Journal of Computational Chemistry, 2022, v. 43, n. 26, p. 1814, doi. 10.1002/jcc.26983
Publication type:: Article

2

Molecular mechanisms from reaction coordinate graph enabled multidimensional free energies illustrated on water dimer hydrogen bonding.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 26, p. 1802, doi. 10.1002/jcc.26982

By:

Bruce‐Chwatt, Tomás;
Naidoo, Kevin J.

Publication type:

Article

3

Investigation of glucose electrooxidation mechanism over N‐modified metal‐doped graphene electrode by density functional theory approach.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 26, p. 1793, doi. 10.1002/jcc.26981

By:

Düzenli, Derya;
Onal, Isik;
Tezsevin, Ilker

Publication type:

Article

4

The reactivity of the trapping reaction of the benzene‐bridged boron/phosphorus‐based frustrated Lewis pair with difluorocarbene and its group 14 analogs: A theoretical investigation.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 26, p. 1783, doi. 10.1002/jcc.26980

By:

Zhang, Zheng‐Feng;
Su, Ming‐Der

Publication type:

Article

5

Predicting antibiotic resistance in complex protein targets using alchemical free energy methods.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 26, p. 1771, doi. 10.1002/jcc.26979

By:

Brankin, Alice E.;
Fowler, Philip W.

Publication type:

Article

6

Hydrogen storage capacity of Be<sub>2</sub>(NLi)<sub>2</sub> cluster with ultra‐short beryllium–beryllium distance.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 26, p. 1764, doi. 10.1002/jcc.26976

By:

Sarmah, Kangkan;
Kalita, Amlan J.;
Konwar, Dimpul;
Guha, Ankur K.

Publication type:

Article

7

Issue Information.

Published in:: Journal of Computational Chemistry, 2022, v. 43, n. 26, p. 1759, doi. 10.1002/jcc.26663
Publication type:: Article