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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 books. Added April 2, 2026.

  1. Computational Chemistry MethodsPonnadurai RamasamiFits this list for its focus on computational and modeling.Shelf signal: Molecular Modeling
  2. Handbook of Computational Quantum ChemistryDavid B. CookFits this list for its focus on computational and modeling.Shelf signal: Molecular Modeling
  3. Computational Pharmaceutical Solid State ChemistryYuriy A. AbramovFits this list for its focus on computational and modeling.Shelf signal: Molecular Modeling
  4. Understanding Molecular SimulationDaan Frenkel, Berend SmitFits this list for its focus on computational and molecular.Shelf signal: Molecular Modeling
  5. Fundamentals of Computational ChemistryDaniel SullivanFits this list for its focus on computational and molecular.Shelf signal: Molecular Modeling
  6. In Silico Chemistry and BiologyGirish Kumar Gupta, Mohammad Hassan BaigFits this list for its focus on modeling and molecular.Shelf signal: Molecular Modeling
  7. Computer-aided Drug DesignAman Thakur, Vineet MehtaFits this list for its focus on modeling and molecular.Shelf signal: Molecular Modeling
  8. Quantum Chemistry and SpectroscopyThomas EngelFits this list for its focus on modeling and molecular.Shelf signal: Physical Chemistry
  9. Chemical Complexity Via Simple ModelsValeriy I. Bykov, Svetlana B. TsybenovaFits this list for its focus on modeling and molecular.Shelf signal: Physical Chemistry
  10. Mathematical Modeling in Systems BiologyBrian P. IngallsFits this list for its focus on modeling and molecular.Shelf signal: Molecular Biology
  11. Computational Chemistry for ExperimentalistsBenjamin G. JaneskoFits this list for its focus on computational.Shelf signal: Molecular Modeling
  12. Machine Learning for Protein Science and EngineeringChristian Dallago, Peter KooFits this list for its focus on computational and modeling.Shelf signal: Machine Learning
  13. Quantum ChemistryIra Levine, Ira N. LevineFits this list for its focus on molecular.Shelf signal: Physical Chemistry
  14. Applied Principles of ChemometricsJina RedlinFits this list for its focus on modeling and molecular.Shelf signal: Analytical Chemistry
  15. Computational Structural DynamicsK. Talaganov, Kosta TalaganovFits this list for its focus on computational and modeling.Shelf signal: Earthquake Engineering
  16. Problems and Solutions to Accompany Mcquarrie and Simon's Physical ChemistryHeather Cox, Donald A. McQuarrieFits this list for its focus on modeling and molecular.Shelf signal: Physical Chemistry
  17. Computational Modelling of Additive ManufacturingWentao Yan, Yanming ZhangFits this list for its focus on computational and modeling.Shelf signal: Materials Science
  18. Quantum ChemistryMichael Springborg, Meijuan ZhouStrong fit for this computational & molecular modeling list in the physical chemistry lane.Shelf signal: Physical Chemistry
  19. Physical ChemistryKeith J. Laidler, John H. MeiserFits this list for its focus on modeling and molecular.Shelf signal: Physical Chemistry
  20. Molecular Symmetry and Group TheoryRobert L. CarterFits this list for its focus on modeling and molecular.Shelf signal: Physical Chemistry
  21. Ion-atom CollisionsMichael SchulzFits this list for its focus on modeling and molecular.Shelf signal: Atomic & Molecular Physics
  22. Hands-on Chemistry Activities With Real-life ApplicationsNorman Herr, James CunninghamFits this list for its focus on modeling and molecular.Shelf signal: Teaching Science & Tech
  23. Imaging in Particle TherapyChiara Paganelli, Chiara GianoliFits this list for its focus on modeling and molecular.Shelf signal: Radiology & Nuclear Medicine
  24. Physical KineticsL. P. Pitaevskii, E.M. LifshitzFits this list for its focus on modeling and molecular.Shelf signal: Atomic & Molecular Physics