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Computational & Molecular Modeling Books

Books selected for readers looking for computational & molecular modeling books.

Optimized for books about computational & molecular modeling.

30 booksApril 2, 2026

Part of 500+ tracked lists

  1. Computational Chemistry Methods

    1. Computational Chemistry Methods

    Fits this list for its focus on computational and modeling.
    Shelf signal: Molecular Modeling
  2. Handbook of Computational Quantum Chemistry

    2. Handbook of Computational Quantum Chemistry

    Fits this list for its focus on computational and modeling.
    Shelf signal: Molecular Modeling
  3. Computational Pharmaceutical Solid State Chemistry

    3. Computational Pharmaceutical Solid State Chemistry

    Fits this list for its focus on computational and modeling.
    Shelf signal: Molecular Modeling
  4. Understanding Molecular Simulation

    4. Understanding Molecular Simulation

    Fits this list for its focus on computational and molecular.
    Shelf signal: Physical Chemistry
  5. Fundamentals of Computational Chemistry

    5. Fundamentals of Computational Chemistry

    Fits this list for its focus on computational and molecular.
    Shelf signal: Molecular Modeling
  6. In Silico Chemistry and Biology

    6. In Silico Chemistry and Biology

    Fits this list for its focus on modeling and molecular.
    Shelf signal: Molecular Modeling
  7. Computer-aided Drug Design

    7. Computer-aided Drug Design

    Fits this list for its focus on modeling and molecular.
    Shelf signal: Molecular Modeling
  8. Quantum Chemistry and Spectroscopy

    8. Quantum Chemistry and Spectroscopy

    Fits this list for its focus on modeling and molecular.
    Shelf signal: Physical Chemistry
  9. Chemical Complexity Via Simple Models

    9. Chemical Complexity Via Simple Models

    Fits this list for its focus on modeling and molecular.
    Shelf signal: Molecular Modeling
  10. Mathematical Modeling in Systems Biology

    10. Mathematical Modeling in Systems Biology

    Fits this list for its focus on modeling and molecular.
    Shelf signal: Molecular Modeling
  11. Computational Chemistry for Experimentalists

    11. Computational Chemistry for Experimentalists

    Fits this list for its focus on computational.
    Shelf signal: Molecular Modeling
  12. Machine Learning for Protein Science and Engineering

    12. Machine Learning for Protein Science and Engineering

    Fits this list for its focus on computational and modeling.
    Shelf signal: Molecular Modeling
  13. Quantum Chemistry

    13. Quantum Chemistry

    Fits this list for its focus on molecular.
    Shelf signal: Physical Chemistry
  14. Applied Principles of Chemometrics

    14. Applied Principles of Chemometrics

    Fits this list for its focus on modeling and molecular.
    Shelf signal: Molecular Modeling
  15. Computational Structural Dynamics

    15. Computational Structural Dynamics

    Fits this list for its focus on computational and modeling.
    Shelf signal: Industrial Engineering
  16. Problems and Solutions to Accompany Mcquarrie and Simon's Physical Chemistry

    16. Problems and Solutions to Accompany Mcquarrie and Simon's Physical Chemistry

    Fits this list for its focus on modeling and molecular.
    Shelf signal: Physical Chemistry
  17. Computational Modelling of Additive Manufacturing

    17. Computational Modelling of Additive Manufacturing

    Fits this list for its focus on computational and modeling.
    Shelf signal: Mechanical Engineering
  18. Quantum Chemistry

    18. Quantum Chemistry

    Strong fit for this computational & molecular modeling list in the physical chemistry lane.
    Shelf signal: Physical Chemistry
  19. Physical Chemistry

    19. Physical Chemistry

    Fits this list for its focus on modeling and molecular.
    Shelf signal: Physical Chemistry
  20. Molecular Symmetry and Group Theory

    20. Molecular Symmetry and Group Theory

    Fits this list for its focus on modeling and molecular.
    Shelf signal: Inorganic Chemistry
  21. Ion-atom Collisions

    21. Ion-atom Collisions

    Fits this list for its focus on modeling and molecular.
    Shelf signal: Molecular Modeling
  22. Hands-on Chemistry Activities With Real-life Applications

    22. Hands-on Chemistry Activities With Real-life Applications

    Fits this list for its focus on modeling and molecular.
    Shelf signal: Physical Chemistry
  23. Imaging in Particle Therapy

    23. Imaging in Particle Therapy

    Fits this list for its focus on modeling and molecular.
    Shelf signal: Medical Technology
  24. Physical Kinetics

    24. Physical Kinetics

    Fits this list for its focus on modeling and molecular.
    Shelf signal: Physical Chemistry