Aims & Scope


Computational Chemistry (CC) is a unique platform for publishing novel ideas, research outcomes and fundamental advances in all aspects of computational chemistry.

All manuscripts must be prepared in English and are subject to a rigorous and fair peer-review process. Generally, accepted papers will appear online within 3 weeks followed by printed hard copy. The journal publishes original papers including but not limited to the following fields:


  • · Ab Initio Quantum Mechanics
  • · Chemical Artificial Intelligence
  • · Chemical Computer-Assisted Instruction
  • · Cheminformatics
  • · Chemistry Database
  • · Code Benchmarking
  • · Computational Analytical Chemistry
  • · Computational Biochemistry
  • · Computational Biophysics
  • · Computational Colloidal Chemistry
  • · Computational Electro-chemistry
  • · Computational Nanochemistry
  • · Computational Surface Chemistry
  • · Computer Molecular Modeling
  • · Computer-aided Drug Design
  • · Data Acquisition, Statistic Analysis and Other Applications
  • · Density Functional Theory
  • · Force Field Development and Testing
  • · Molecular Design
  • · Molecular Dynamics
  • · Molecular Mechanics
  • · Molecular Modeling
  • · Molecular Simulation
  • · Molecular Structure Modeling and Image Display
  • · Quantum Chemistry Calculation
  • · Semi-Empirical Quantum Mechanics
  • · Statistical Mechanics
  • · Theoretical Inorganic Chemistry
  • · Theoretical Organic Chemistry
  • · Theoretical Thermo Chemistry

  • We are also interested in:
    1) Short reports—2-5 page papers where an author can present either preliminary data or an idea with theoretical background, but has not yet completed the research needed for a complete paper;
    2) Short communications—2-5 page papers;
    3) Technical notes—2-5 page papers;
    4) Letters to the Editor (the number of pages is not restricted);
    5) Reviews or book reviews—comments and critiques (the number of pages is not restricted);
    6) Advertisement – 1-2 page papers;
    7) News Letters – 1-5 page papers.