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Computational and Theoretical Chemistry : Impact Factor & More

eISSN: 1872-7999pISSN: 2210-271X

Aims and Scope of Computational and Theoretical Chemistry

Computational and Theoretical Chemistry is a peer-reviewed scientific journal published by Elsevier. It was established in 1985 as Journal of Molecular Structure: THEOCHEM, a spin-off of the Journal of Molecular Structure. It obtained its current name in 2011 and covers molecular structure in theoretical chemistry. Less

Key Metrics

CiteScore
3.1
Impact Factor
< 5
SJR
Q3Biochemistry
SNIP
0.56
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Topics Covered on Computational and Theoretical Chemistry

Computational and Theoretical Chemistry Journal Specifications

Overview
Publisher ELSEVIER
Language English
Frequency Monthly
General Details
LanguageEnglish
FrequencyMonthly
Publication Start Year2011
Publisher URLVisit website
Website URLVisit website
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Recently Published Papers in Computational and Theoretical Chemistry

H2 release from impacted AlH3/GAP/NG and decomposition kinetics: A ReaxFF molecular dynamics simulation
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H2 release from impacted AlH3/GAP/NG and decomposition kinetics: A ReaxFF molecular dynamics simulation
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Integrating RFantibody and molecular dynamics to discover high-affinity Nanobody inhibitors targeting dengue virus NS3 protease
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Computational determination of pyrrolopyridine formation rates via the intramolecular inverse diels–alder reaction of pyrazine derivatives
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A novel rapid formation pathway for sulfuric acid and ammonium bisulfate from water-mediated interfacial reaction between HOSO2 and NH2
  • 1 Apr 2026
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Strain-tuning the optoelectronic and mechanical properties of Cs₂AgSbX₆ (X = Cl, Br, I): A combined computational study of electronic structure and property underpinnings
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Iridium(III) complex donors for triplet-material-based organic photovoltaics: a theoretical design strategy for enhanced charge separation
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