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Journal Of Computational Chemistry

Journal Information
Journal Abbr. J Comput Chem
Web of Sciences Category
Chemistry, Multidisciplinary
Print ISSN 0192-8651
E-ISSN 1096-987X
NLM Catelog ID 9878362
Scopus Source ID 24176
Country UNITED STATES
Language English
Publisher Wiley
Publisher Address 111 River St, Hoboken, Usa, Nj, 07030-5774

Related Publications

Found 5,633 results

Clarification of Some Bonding Concepts: Virial Theorem, Electron Pair Repulsion, and Rotational Barriers.
W H Eugen Schwarz, Gernot Frenking, Sudip Pan
J Comput Chem. Mar 30, 2025.46(8):e70085 Print
Source:PubMed
PMID: 40152636 doi:10.1002/jcc.70085
Multiscale Differential Geometry Learning for Protein Flexibility Analysis.
Hongsong Feng, Jeffrey Y Zhao, Guo-Wei Wei
J Comput Chem. Mar 15, 2025.46(7):e70073 Print
Source:PubMed
PMID: 40071503 doi:10.1002/jcc.70073
Editorial Note.
Gernot Frenking
J Comput Chem. Mar 30, 2025.46(8):e70068 Print
Source:PubMed
PMID: 40155197 doi:10.1002/jcc.70068
On the Origin of the Rotational Barrier in Ethane.
Volker Staemmler, Robert Franke
J Comput Chem. Mar 30, 2025.46(8):e70014 Print
Source:PubMed
PMID: 40153476 doi:10.1002/jcc.70014
Study of the Photoinduced Charge Injection in the Reaction Intermediate of the Dehydrogenation of Formic Acid on Palladium.
L Biancorosso, E Coccia
J Comput Chem. Mar 30, 2025.46(8): Print
Source:PubMed
PMID: 40135622 doi:10.1002/jcc.70087
On the Meaning of De-Excitations in Time-Dependent Density Functional Theory Computations.
Felix Plasser
J Comput Chem. Mar 30, 2025.46(8):e70072 Print
Source:PubMed
PMID: 40130667 doi:10.1002/jcc.70072
Molecular Dynamics-Assisted Interaction Between HABT and PI3K Enzyme: Exploring Metastable States for Promising Cancer Diagnosis Applications.
Rodrigo Mancini Santos, Teodorico Castro Ramalho
J Comput Chem. Mar 30, 2025.46(8):e70080 Print
Source:PubMed
PMID: 40129081 doi:10.1002/jcc.70080
The Mechanism of Nitrite Reductase.
Per E M Siegbahn
J Comput Chem. Mar 30, 2025.46(8):e70088 Print
Source:PubMed
PMID: 40127040 doi:10.1002/jcc.70088
Impact of Structure on Excitation Energies and S-T Energy Gaps of Asymmetrical Systems of Interest for Inverted Singlet-Triplet Gaps.
Gideon Odonkor, Samuel O Odoh
J Comput Chem. Mar 30, 2025.46(8):e70090 Print
Source:PubMed
PMID: 40135997 doi:10.1002/jcc.70090
Is It Worth Running the Hartree-Fock Calculations With Localized Molecular Orbitals Within the Framework of Variational Coupled Cluster Singles Theory?
J��n ��imunek, Jozef Noga
J Comput Chem. Mar 30, 2025.46(8):e70075 Print
Source:PubMed
PMID: 40135620 doi:10.1002/jcc.70075