Call for Papers: Volume 1, Number 1, April 2026

2026-02-03

We invite academics, researchers, and professionals to publish with J-CCMDS: Journal of Computational Chemistry Modeling and Data Science for the upcoming general issue (Volume 1, Number 1, April 2026).

Topics covered include, but not limited to:

  1. Computational Chemistry and Molecular Modeling
    • Quantum chemistry methods (ab initio, DFT, semi-empirical approaches)
    • Molecular mechanics and force-field development
    • Molecular dynamics (MD) and Monte Carlo simulations
    • Hybrid QM/MM and multiscale modeling approaches
  2. Molecular Simulation and Theoretical Chemistry
    • Structural and dynamical simulations of molecular systems
    • Intermolecular interactions and binding free energy calculations
    • Enhanced sampling techniques and rare-event simulations
    • Modeling of biological, materials, and environmental systems
  3. Data Science in Chemistry
    • Chemical data mining and statistical learning
    • Machine learning and artificial intelligence for chemical property prediction
    • Deep learning for molecular representation and modeling
    • Big data analytics and high-dimensional chemical data analysis
    • Predictive modeling and uncertainty quantification in chemical systems
  4. Chemometrics and Multivariate Data Analysis
    • Exploratory and predictive chemometric methods (PCA, HCA, PLS, PLS-DA, OPLS)
    • Data preprocessing, normalization, scaling, and alignment
    • Model validation, robustness assessment, and overfitting control
    • Data fusion and multiblock analysis
    • Applications to spectroscopic, chromatographic, and omics data
  5. Computational Drug Discovery and Chemical Biology
    • Molecular docking and virtual screening
    • Computer-aided drug design (CADD)
    • Protein–ligand interaction modeling
    • Biomolecular simulations and data-driven drug discovery
  6. Computational Materials Science and Nanotechnology
    • Modeling of functional materials, catalysts, and energy materials
    • Simulation of nanomaterials, surfaces, and interfaces
    • Prediction of electronic, optical, and mechanical properties
  7. Reaction Modeling and Physical Chemistry
    • Reaction mechanisms and pathways
    • Kinetic and thermodynamic modeling
    • Surface chemistry and heterogeneous catalysis
  8. Methods, Software, and High-Performance Computing
    • Development and benchmarking of computational chemistry and data science algorithms
    • Scientific software and workflow development
    • High-performance computing (HPC) and cloud-based computing
    • Reproducible, open, and FAIR chemical data practices
  9. Review, Perspective, and Short Communication Articles
    • Comprehensive and critical reviews of emerging methods and applications
    • Systematic reviews and meta-analyses of chemical data
    • Perspective articles highlighting future trends in computational and data-driven chemistry
    • Short communications reporting concise and innovative findings
  10. Interdisciplinary and Applied Studies
    • Integration of computational chemistry, data science, and experimental approaches
    • Applications in pharmaceuticals, food science, environmental chemistry, energy, and chemical industries

Please visit the submission page and author guideline page for more information on the submission process.