Computational Chemistry for Experimentalists
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Home > Mathematics and Science Textbooks > Chemistry > Physical chemistry > Computational chemistry > Computational Chemistry for Experimentalists: A Nonspecialist's Guide to Practical and Predictive Simulations
Computational Chemistry for Experimentalists: A Nonspecialist's Guide to Practical and Predictive Simulations

Computational Chemistry for Experimentalists: A Nonspecialist's Guide to Practical and Predictive Simulations


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About the Book

Computational Chemistry for Experimentalists: A Guide to Practical and Predictive Simulations for the Nonspecialist

Table of Contents:
1. Introduction and Motivation Section I: Core Modules 2. Molecular Orbitals and Basis Sets 3. Geometry Optimization 4. Orbitals and Densities 5. Dynamics and Conformational Sampling 6. Atomic Charges, Electrostatic Potentials, and Multipole Moments 7. Mean-Field Electronic Structure Approximations 8. Data Processing Section II: Shared Modules 9. Free Energies of Formation 10. Transition States and Reaction Rates 11. Continuum Solvent 12. Ab Initio Wavefunctions 13. Databases and Machine Learning Section III: Specific Experiments 14. Ionization Potentials, Electron Affinities, and Redox Potentials 15. Infrared and Raman Spectra 16. NMR Spectra 17. Band Structures 18. pKa 19. Absorption and Emission Spectroscopy Section IV: Summary Examples 20. Transition Metal Catalysis 21. Drug Design

About the Author :
Ben Janesko received a BS in Chemistry from Allegheny College (1999) and a PhD in Chemistry from Carnegie Mellon University, USA (2004). He completed postdoctoral research at Rice University, USA. Since 2009, he has been on the faculty of Texas Christian University (TCU), USA. His research group develops methods at the interface of density functional theory and ab initio wavefunction theory, including beyond-zero-sum and rung-3.5 density functionals, and applies these methods alongside experimentalists. The Janesko Group’s methods are released in the Gaussian 16 electronic structure package, the Multiwfn interpretive package, and as an add-on to the open PySCF package. Dr. Janesko has over 150 indexed publications and an H-index of 29. Since 2015, his course “Computational Chemistry for Experimentalists” has provided a broad cohort of TCU undergraduate and graduate students with real-world hands-on training in computational chemistry. Modular video tutorials are freely available online at the Janesko group webpage.


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Product Details
  • ISBN-13: 9780443342110
  • Publisher: Elsevier - Health Sciences Division
  • Publisher Imprint: Elsevier - Health Sciences Division
  • Height: 235 mm
  • No of Pages: 318
  • Weight: 450 gr
  • ISBN-10: 0443342113
  • Publisher Date: 29 Jan 2026
  • Binding: Paperback
  • Language: English
  • Sub Title: A Nonspecialist's Guide to Practical and Predictive Simulations
  • Width: 191 mm


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Computational Chemistry for Experimentalists: A Nonspecialist's Guide to Practical and Predictive Simulations
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