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Computational and Theoretical Chemistry

ELSEVIER

Computational and Theoretical Chemistry is an academic journal published by ELSEVIER. Identifiers: ISSN 2210-271X, eISSN 1872-7999. Indexed in SCIE. Metrics: JIF 2.8. Subject areas: CHEMISTRY, CHEMISTRY, PHYSICAL, PHYSICAL. tlooto lists 6,021 papers from this journal.

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Journal profile

ISSN
2210-271X
eISSN
1872-7999
Abbreviation
COMPUT THEOR CHEM
Publisher
ELSEVIER
Country
-

Web of Science categories

SCIECHEMISTRY, PHYSICAL

Scopus ASJC categories

No ASJC category data available.

Keywords

Chemistry, Physical

Papers in this journal

Recent papers

  1. Chain length effect of accelerators in TSV/TGV microvia copper filling: A combined DFT and MD simulation study

    2026

  2. Carboxylated graphene quantum dots inhibit Aβ42 and α-synuclein co-aggregation via competitive N-terminal targeting: An REMD study

    2026

  3. Detailed analysis of microlevel recognition via non-covalent interactions between the amino acids (glycine, histidine, isoleucine, and leucine) and some protic solvents

    2026

  4. Exploring the decomposition of CF3I in supercritical water via ReaxFF molecular dynamics simulations

    2026

  5. Differentiable energy optimization framework for Hartree–Fock calculations via a bilevel L-BFGS augmented-Lagrange method

    2026 · 1 citations

Most cited papers

  1. Shermo: A general code for calculating molecular thermochemistry properties

    2020 · 1,034 citations

  2. Perspectives on halogen bonding and other σ-hole interactions: Lex parsimoniae (Occam’s Razor)

    2012 · 333 citations

  3. A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules

    2014 · 272 citations

  4. Non-covalent interaction via the reduced density gradient: Independent atom model vs experimental multipolar electron densities

    2012 · 271 citations

  5. Revisiting the solvation enthalpies and free energies of the proton and electron in various solvents

    2016 · 192 citations