Computational Chemistry for Experimentalists
A Nonspecialist's Guide to Practical and Predictive Simulations
- 1st Edition - March 1, 2026
- Author: Benjamin G. Janesko
- Language: English
- Paperback ISBN:9 7 8 - 0 - 4 4 3 - 3 4 2 1 1 - 0
- eBook ISBN:9 7 8 - 0 - 4 4 3 - 3 4 2 1 2 - 7
Computational chemistry is becoming an essential component of the experimental chemist’s toolkit. Computational simulations are now routinely included in experimental reports of re… Read more
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Computational chemistry is becoming an essential component of the experimental chemist’s toolkit. Computational simulations are now routinely included in experimental reports of reaction mechanisms, catalysis, NMR structure assignments, photochemistry emission, and more. Chemists at a broad range of institutions can now access high-performance computing hardware and open source and commercial software. Because of this, training is the most significant barrier to broad adoption of computational chemistry. While there are many very good training resources available to computational chemistry specialists, few resources support the nonspecialist. Computational Chemistry for Experimentalists: A Nonspecialist's Guide to Practical and Predictive Simulations is designed to lower this barrier. The text builds on the core chemical concepts of molecular structure, bonding, hybridization, and reactivity, transforming this core knowledge into a working knowledge of computational chemistry. These concepts are familiar to all chemists regardless of specialization. A modular structure is utilized to aid understanding; six core modules provide the basics of electronic structure theory and molecular dynamics. Ten experimental modules give details on simulating specific experimental techniques of interest to specific readers: reaction mechanisms, proton NMR, UV/vis, band structures, XPS, organometallic chemistry, and more. Each module is paired with online video tutorials, demonstrating the basic ideas using specific open-source & commercial software packages. Continued updating of these video tutorials provides a rich source of real-world-hands-on training materials complementing the text. The book provides straightforward, project-based introductions to computational chemistry, designed to build on the core chemical concepts shared by the target audience, aim to be a valuable contribution to the chemical literature. This book is written for chemists with a good grounding in organic and general chemistry who are at emerging research institutions and small and medium-sized businesses and seeking to incorporate computation into their research but whom are not primarily computational chemists. This includes mid-career chemistry professionals, as well as research teams including undergraduate, graduate, and early-career chemists.
- Provides experimentalists with a simple and accessible on-ramp to computation for the non-specialist
- Built around the idea that computational chemistry’s core ideas, including chemical bonding, hybridization, and molecular structure, are part of the core chemical knowledge taught in general and organic chemistry courses and shared by all chemists regardless of specialization
- Selected chapters conclude with a ‘Mathematical and Computational Details’ section including relevant equations and algorithmic details
- Modular structure enables readers to rapidly acquire the most relevant knowledge
- An NMR spectroscopist, a solid-state chemist, and an organometallic chemist can read the text in different ways, each building from the core modules to the modules most relevant to their own experiments
- Each module within the text is paired with online video tutorials frequently updated by the author, providing real-world-hands-on training using different software packages
Chemists at emerging research institutions and small and medium-sized businesses, who seek to incorporate computation into their research but are not primarily computational chemists; mid-career chemistry professionals, as well as research teams including undergraduate, graduate, and early-career chemists
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
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
- Edition: 1
- Published: March 1, 2026
- Language: English
BJ
Benjamin G. Janesko
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.
Affiliations and expertise
Professor and Chair, Department of Chemistry & Biochemistry; Faculty Fellow, Ralph Lowe Energy Institute, Neeley School of Business, Texas Christian University, USA