Computational Chemistry for Experimentalists

A Nonspecialist's Guide to Practical and Predictive Simulations

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Elsevier


Paru le : 2026-02-01



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Description
Computational Chemistry for Experimentalists: A Nonspecialist's Guide to Practical and Predictive Simulations empowers chemists—especially those at emerging institutions or in small and medium enterprises—by transforming foundational chemical concepts into practical computational skills. A modular approach, paired with hands-on video tutorials, ensures that even nonspecialists can confidently apply simulations to their research, regardless of career stage or specialization. Beyond its accessible structure, the book features six modules covering core topics such as electronic structure theory and molecular dynamics. Ten experimental modules focus on simulating specific laboratory techniques—reaction mechanisms, NMR, UV/vis, band structures, XPS, and organometallic chemistry.Regularly updated online tutorials complement the material, providing project-based, real-world training. By bridging theory and practice, this guide serves mid-career professionals, undergraduate and graduate students, and early-career researchers, making computational chemistry approachable and practical for all experimental chemists. - Provides experimentalists with a simple and accessible on-ramp to computation for non-specialists - Highlights the idea that computational chemistry's core ideas, including chemical bonding, hybridization, and molecular structure are part of core chemical knowledge - Includes relevant equations and algorithmic details - Enables readers to rapidly acquire the most relevant knowledge - Includes modules that are paired with online video tutorials, providing real-world-hands-on training using different software packages
Pages
592 pages
Collection
n.c
Parution
2026-02-01
Marque
Elsevier
EAN papier
9780443342110
EAN EPUB SANS DRM
9780443342127

Prix
147,69 €

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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