Annual Reports on Computational Chemistry
- 1st Edition, Volume 20 - November 15, 2024
- Imprint: Academic Press
- Editor: Angela K. Wilson
- Language: English
- Hardback ISBN:9 7 8 - 0 - 4 4 3 - 2 9 4 3 6 - 5
- eBook ISBN:9 7 8 - 0 - 4 4 3 - 2 9 4 3 7 - 2
Annual Reports on Computaional Chemistry, Volume 20 highlights new advances in the field, with this new volume presenting interesting chapters written by an international board of… Read more
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Request a sales quoteAnnual Reports on Computaional Chemistry, Volume 20 highlights new advances in the field, with this new volume presenting interesting chapters written by an international board of authors.
- Provides the authority and expertise of leading contributors from an international board of authors
- Presents the latest release in the Annual Report in Computational Chemistry series
Researchers and Academia, Environmental Professionals, Educators and Students, Scientific Institutions and Libraries, Industry Professionals
- Cover image
- Title page
- Table of Contents
- Copyright
- Contributors
- Preface
- Chapter One: Density functional theory for van der Waals complexes: Size matters
- Abstract
- 1 Overview of dispersion in DFT
- 2 Present state-of-the-art in noncovalent DFT
- 3 Understanding dispersion in DFT calculations
- 4 Results for large systems
- 5 The future of noncovalent DFT
- Notes
- Acknowledgements
- References
- Chapter Two: Towards reliable beyond-zero-sum density functional theory: Wavefunction-inspired DFT meets DFT-inspired wavefunctions
- Abstract
- 1 Introduction
- 2 Formal roots: wavefunction theory, DFT, and adiabatic projections
- 3 Our general formalism
- 4 Kohn-Sham DFT and global hybrids
- 5 Range-separated hybrids and range-separated wavefunction+DFT
- 6 Perdew-Zunger self-interaction correction
- 7 CAS-in-DFT
- 8 DFT+U
- 9 Summary
- References
- Chapter Three: Super-ccCA: Robust transition metal thermochemistry
- Abstract
- 1 Main group species
- 2 Transition metals: challenges
- 3 Transition metals: solutions
- 4 Conclusions
- Acknowledgments
- References
- Chapter Four: Accessible and predictable QM-cluster model building for enzymes with the Residue Interaction Network Residue Selector
- Abstract
- 1 Introduction and motivation
- 2 Current issues in QM-cluster modeling
- 3 The Residue Interaction Network ResidUe Selector (RINRUS) toolkit
- 4 Usage of RINRUS
- 5 Summary
- References
- Chapter Five: Recent advances in X-ray absorption near edge structure (XANES) simulations for catalysis: Theories and applications
- Abstract
- 1 Introduction
- 2 Theories and methods
- 3 Applications
- 4 Conclusion and outlook
- Acknowledgment
- References
- Chapter Six: Machine learning and deep learning based scoring functions in deciphering ligand-receptor binding: An application in drug design for GPCRs
- Abstract
- 1 Introduction
- 2 Machine learning and deep learning scoring functions in drug design
- 3 Physics-based scoring functions
- 4 Ligand-residue interaction profile (LRIP) model
- 5 Application of LRIP in GPCR drug design
- 6 Summary and outlook
- Acknowledgements
- References
- Chapter Seven: Toward AI/ML-assisted discovery of transition metal complexes
- Abstract
- 1 Introduction
- 2 The design of 3D novel structures
- 3 Machine learning potentials for transition metal complexes
- 4 Data availability
- 5 Discussion and outlook
- Acknowledgments
- References
- Chapter Eight: Federated quantum machine learning for drug discovery and healthcare
- Abstract
- 1 Introduction
- 2 Quantum computing (QC) for drug discovery and development
- 3 Federated learning (FL)
- 4 Quantum federated learning (QFL)
- 5 Concluding remarks
- Acknowledgments
- References
- Edition: 1
- Volume: 20
- Published: November 15, 2024
- Imprint: Academic Press
- No. of pages: 334
- Language: English
- Hardback ISBN: 9780443294365
- eBook ISBN: 9780443294372
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