Works matching IS 01928651 AND DT 2022 AND VI 43 AND IP 26
Results: 7
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
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
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- Publication type:
- Article
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
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- Publication type:
- Article
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
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- Publication type:
- Article
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
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- Publication type:
- Article
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
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- Publication type:
- Article
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 26, p. 1759, doi. 10.1002/jcc.26663
- Publication type:
- Article