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Journal of Computational Chemistry
Latest Publications
TOTAL DOCUMENTS
8324
(FIVE YEARS 803)
H-INDEX
214
(FIVE YEARS 13)
Published By Wiley (John Wiley & Sons)
1096-987x, 0192-8651
Latest Documents
Most Cited Documents
Contributed Authors
Related Sources
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Latest Documents
Most Cited Documents
Contributed Authors
Related Sources
Related Keywords
Reliability of computed molecular structures
Journal of Computational Chemistry
◽
10.1002/jcc.26807
◽
2022
◽
Author(s):
Yi‐Liang Zhang
◽
Fu‐Li Wang
◽
Ai‐Min Ren
Keyword(s):
Molecular Structures
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Ground‐state potential energy functions and vibration‐rotation energy levels of beryllium lithium and its cation
Journal of Computational Chemistry
◽
10.1002/jcc.26809
◽
2022
◽
Author(s):
Jacek Koput
Keyword(s):
Potential Energy
◽
Ground State
◽
Energy Levels
◽
Energy Functions
◽
Potential Energy Functions
◽
State Potential
◽
Vibration Rotation
◽
Rotation Energy
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Uncovering Clar's aromatic ‐sextet rule in the Hubbard model using Maximum Probability Domain Partitions
Journal of Computational Chemistry
◽
10.1002/jcc.26806
◽
2022
◽
Author(s):
Daria Tolstykh
◽
Laurent Lemmens
◽
Stijn De Baerdemacker
◽
Dimitri Van Neck
◽
Patrick Bultinck
◽
...
Keyword(s):
Hubbard Model
◽
Maximum Probability
◽
Probability Domain
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Issue Information
Journal of Computational Chemistry
◽
10.1002/jcc.26579
◽
2022
◽
Vol 43
(5)
◽
pp. 303-307
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Hydration patterns of rings in drugs and relationship to lipophilicity: A DFT study
Journal of Computational Chemistry
◽
10.1002/jcc.26808
◽
2022
◽
Author(s):
Mambatta Haritha
◽
Cherumuttathu H. Suresh
Keyword(s):
Dft Study
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Adatom mediated adsorption of N‐heterocyclic carbenes on Cu(111) and Au(111)
Journal of Computational Chemistry
◽
10.1002/jcc.26801
◽
2021
◽
Author(s):
Mitisha Jain
◽
Uwe Gerstmann
◽
Wolf Gero Schmidt
◽
Hazem Aldahhak
Keyword(s):
Heterocyclic Carbenes
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Analysis of changes of cavity volumes in predefined directions of protein motions and cavity flexibility
Journal of Computational Chemistry
◽
10.1002/jcc.26799
◽
2021
◽
Author(s):
German P. Barletta
◽
Matias Barletta
◽
Tadeo E. Saldaño
◽
Sebastian Fernandez‐Alberti
Keyword(s):
Protein Motions
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A tiny charge‐scaling in the OPLS‐AA + L‐OPLS force field delivers the realistic dynamics and structure of liquid primary alcohols
Journal of Computational Chemistry
◽
10.1002/jcc.26802
◽
2021
◽
Author(s):
Xuan Zhang
◽
Yongtao Wang
◽
Jia Yao
◽
Haoran Li
◽
Kenji Mochizuki
Keyword(s):
Force Field
◽
Primary Alcohols
◽
Structure Of Liquid
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Tuning the quasi‐harmonic treatment of crystalline ionic liquids within the density functional theory
Journal of Computational Chemistry
◽
10.1002/jcc.26804
◽
2021
◽
Author(s):
Ctirad Červinka
Keyword(s):
Density Functional Theory
◽
Ionic Liquids
◽
Density Functional
◽
Functional Theory
◽
The Density Functional Theory
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Mechanistic study of cobalt(I)‐catalyzed asymmetric coupling of ethylene and enynes to functionalized cyclobutanes
Journal of Computational Chemistry
◽
10.1002/jcc.26803
◽
2021
◽
Author(s):
Runfeng Huang
◽
Jiali Cai
◽
Lei Yao
◽
Yuna Bai
◽
Kai Guo
◽
...
Keyword(s):
Mechanistic Study
◽
Asymmetric Coupling
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