Computational and Theoretical Chemistry

Aims & Scope

Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.

Reports on new algorithms and comprehensive assessments of existing ones, and applications to new types of problems are especially welcome.

Manuscripts that apply standard methods to specific chemical problems and/or to specific molecules are appropriate if they report novel results for an important problem of high interest and/or if they are used to develop significant new insights.

View Aims & Scope

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Metrics & Ranking

Impact Factor

Year	Value
2025	2.8

Journal Rank

Year	Value
2024	12873

Journal Citation Indicator

Year	Value
2024	3191

SJR (SCImago Journal Rank)

Year	Value
2024	0.439

Quartile

Year	Value
2024	Q2

h-index

Year	Value
2024	102

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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 Biochemistry, Genetics and Molecular Biology, Chemistry and Physics and Astronomy, designed to support cutting-edge academic discovery.

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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.

• Shermo: A general code for calculating molecular thermochemistry properties

  Citation: 852

  Authors: Tian, Qinxue

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

  Citation: 345

  Authors: Peter, Kevin E., Felipe A., Jane S.

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

  Citation: 267

  Authors: Christoph, Stefan

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

  Citation: 246

  Authors: Gabriele, Carlo, Leonardo

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

  Citation: 189

  Authors: Z., J., D., S.

• Atomic structure, comparative stability and electronic properties of hydroxylated Ti2C and Ti3C2 nanotubes

  Citation: 170

  Authors: A.N., A.L.

• Molecular dynamics simulation of inhibition mechanism of 3,5-dibromo salicylaldehyde Schiff’s base

  Citation: 160

  Authors: Si-Wei, Zheng, Guo-Cheng, Wei, Jin, ZhenCheng

• Effect of Ï€-conjugation spacer (CC) on the first hyperpolarizabilities of polymeric chain containing polyoxometalate cluster as a side-chain pendant: A DFT study

  Citation: 154

  Authors: Muhammad Ramzan Saeed Ashraf, Muhammad Usman, Beenish, Muhammad Awais, Yuzhi, Syed Ali Raza, Zulfiqar Ali

• Designing N-phenylaniline-triazol configured donor materials with promising optoelectronic properties for high-efficiency solar cells

  Citation: 152

  Authors: Muhammad Yasir, Riaz, Muhammad Usman, Muhammad, Ali, Muhammad Usman, Mahmood, Muhammad, Javed, Muhammad Nadeem, Fatiqa, Mahrzadi Noureen

• Molecular dynamics simulation of interaction between benzotriazoles and cuprous oxide crystal

  Citation: 150

  Authors: JianPing, JianYing, XueDong

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