Journal of Theoretical and Computational Chemistry

Aims & Scope

The Journal of Theoretical and Computational Chemistry (JTCC) is an international interdisciplinary journal aimed at providing comprehensive coverage on the latest developments and applications of research in the ever-expanding field of theoretical and computational chemistry.

JTCC publishes regular articles and reviews on new methodology, software, web server and database developments.

The applications of existing theoretical and computational methods which produce significant new insights into important problems are also welcomed.

Papers reporting joint computational and experimental investigations are encouraged.

The journal will not consider manuscripts reporting straightforward calculations of the properties of molecules with existing software packages without addressing a significant scientific problem.

Areas covered by the journal include molecular dynamics, computer-aided molecular design, modeling effects of mutation on stability and dynamics of macromolecules, quantum mechanics, statistical mechanics and other related topics.

Abstracting & Indexing

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

• Scopus
• Google Scholar

Subjects & Keywords

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

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.

• ATOMIC DIPOLE MOMENT CORRECTED HIRSHFELD POPULATION METHOD

  Citation: 569

  Authors: TIAN, FEIWU

• The Beijing Density Functional (BDF) Program Package: Methodologies and Applications

  Citation: 239

  Authors: Wenjian, Fan, Lemin

• PROTEIN STRUCTURE: INSIGHTS FROM GRAPH THEORY

  Citation: 158

  Authors: SARASWATHI, K. V., N.

• FIRST PRINCIPLES MOLECULAR DYNAMICS INVOLVING EXCITED STATES AND NONADIABATIC TRANSITIONS

  Citation: 142

  Authors: NIKOS L., DOMINIK

• Benchmark study of the linear and nonlinear optical polarizabilities in proto-type NLO molecule of <i>para</i>-nitroaniline

  Citation: 106

  Authors: Shabbir, Rao Aqil, Javed, Abdullah G., M., Muhammad

• Binary chemical reaction with activation energy in dissipative flow of non-Newtonian nanomaterial

  Citation: 92

  Authors: M. Ijaz, Faris

• ALGEBRAIC EQUATION AND ITERATIVE OPTIMIZATION FOR THE OPTIMIZED EFFECTIVE POTENTIAL IN DENSITY FUNCTIONAL THEORY

  Citation: 85

  Authors: QIN, WEITAO

• SIX-DIMENSIONAL DYNAMICS OF DISSOCIATIVE CHEMISORPTION OF<font>H</font>₂ON METAL SURFACES

  Citation: 85

  Authors: GEERT-JAN, MARK F.

• Designing of near-infrared sensitive asymmetric small molecular donors for high-efficiency organic solar cells

  Citation: 80

  Authors: Muhammad Yasir, Muhammad Usman, Riaz, Rafia, Zobia, Muhammad

• REDUCED GRADIENT METHODS AND THEIR RELATION TO REACTION PATHS

  Citation: 73

  Authors: WOLFGANG