Theoretical Chemistry Accounts

Aims & Scope

TCA publishes papers in all fields of theoretical chemistry, computational chemistry, and modeling.

Fundamental studies as well as applications are included in the scope.

In many cases, theorists and computational chemists have special concerns which reach either across the vertical borders of the special disciplines in chemistry or else across the horizontal borders of structure, spectra, synthesis, and dynamics.

TCA is especially interested in papers that impact upon multiple chemical disciplines.

View Aims & Scope

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Metrics & Ranking

Impact Factor

Year	Value
2025	1.5
2024	1.60

SJR (SCImago Journal Rank)

Year	Value
2024	0.298

Quartile

Year	Value
2024	Q3

h-index

Year	Value
2024	121

Journal Rank

Year	Value
2024	16722

Journal Citation Indicator

Year	Value
2024	520

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Abstracting & Indexing

Journal is indexed in leading academic databases, ensuring global visibility and accessibility of our peer-reviewed research.

• Scopus
• Google Scholar
• Web of Science

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Subjects & Keywords

Journal’s research areas, covering key disciplines and specialized sub-topics in Chemistry, designed to support cutting-edge academic discovery.

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Licensing & Copyright

This journal operates under an Open Access model. Articles are freely accessible to the public immediately upon publication. The content is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0), allowing users to share and adapt the work with proper attribution.

Copyright remains with the author(s), and no permission is required for non-commercial use, provided the original source is cited.

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Most Cited Articles

The Most Cited Articles section features the journal's most impactful research, based on citation counts. These articles have been referenced frequently by other researchers, indicating their significant contribution to their respective fields.

• The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

  Citation: 27078

  Authors: Yan, Donald G.

• Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials

  Citation: 3257

  Authors: Karin, Florian, Oliver, Reinhart

• Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals

  Citation: 1493

  Authors: M.

• RI-MP2: first derivatives and global consistency

  Citation: 1388

  Authors: Florian, Marco

• Reparameterization of hybrid functionals based on energy differences of states of different multiplicity

  Citation: 1251

  Authors: Markus, Oliver, Bernd

• Towards an order-

  Citation: 1198

  Authors: C., J. G., G., E. J.

• The fundamental nature and role of the electrostatic potential in atoms and molecules

  Citation: 1120

  Authors: Peter, Jane S.

• Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements

  Citation: 1106

  Authors: Kirk A, Cristina

• QM/MM: what have we learned, where are we, and where do we go from here?

  Citation: 1102

  Authors: Hai, Donald G.

• An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package

  Citation: 1044

  Authors: Cory C., Tom

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