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Catalysis Series
Computational Catalysis
Edited by
Aravind Asthagiri;
Aravind Asthagiri
Ohio State University, USA
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Michael Janik
Michael Janik
Pennsylvania State University, USA
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Volume
48
Hardback ISBN:
978-1-78801-881-4
PDF ISBN:
978-1-83916-329-6
EPUB ISBN:
978-1-83916-330-2
Special Collection:
2024 eBook Collection
Series:
Catalysis Series
No. of Pages:
362
Publication date:
20 Dec 2024
About this book
First-principles-based modelling of catalysts is a growing field and the past decade has seen the range of applications for it increase. Improvements in computing power and developments in the areas of machine learning have made many exciting advances possible.
The new edition of Computational Catalysis provides an update on the contents of the previous edition whilst introducing new chapters on kinetic Monte Carlo, modelling solvent effects, machine learning for catalyst modelling and design, and modelling complex heterogeneous structures. Written to be accessible to anyone with a familiarity with quantum mechanical methods, this book is a valuable resource for both early career researchers and graduate students.
Computational Catalysis, Royal Society of Chemistry, 2024.
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Digital access
$280.00
Print format
Computational Catalysis
$280.00
Table of contents
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Chapter 1: Computational Catalyst Screeningp1-59ByLars C. GrabowLars C. GrabowWilliam A. Brookshire Department of Chemical & Biomolecular Engineering, University of Houston, Houston, Texas, 77204-4004, USA [email protected]Search for other works by this author on:
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Chapter 2: First-principles Thermodynamic Models in Heterogeneous Catalysisp60-118ByJ. M. Bray;J. M. BrayaDepartment of Chemical and Biomolecular Engineering, University of Notre Dame, 182 Fitzpatrick Hall, Notre Dame, IN 46556, USASearch for other works by this author on:W. F. SchneiderW. F. SchneideraDepartment of Chemical and Biomolecular Engineering, University of Notre Dame, 182 Fitzpatrick Hall, Notre Dame, IN 46556, USAbDepartment of Chemistry and Biochemistry, University of Notre Dame, 251 Nieuwland Science Hall, Notre Dame, IN 46556, USA [email protected]Search for other works by this author on:
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Chapter 3: Kinetic Monte Carlo Simulations to Study Reactions over Nanoparticlesp119-150ByMikkel Jørgensen;Mikkel JørgensenChalmers University of Technology, SwedenSearch for other works by this author on:Henrik GrönbeckHenrik GrönbeckChalmers University of Technology, Sweden [email protected]Search for other works by this author on:
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Chapter 4: Solvation Effects in First-principles Calculations for Catalysisp151-185ByA. M. Maldonado;A. M. MaldonadoaUniversity of Pittsburgh, USASearch for other works by this author on:R. SundararamanR. SundararamancRensselaer Polytechnic Institute, USA [email protected]Search for other works by this author on:
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Chapter 5: Density Functional Theory Methods for Electrocatalysisp186-223ByNaveen Agrawal;Naveen AgrawalDepartment of Chemical Engineering, University Park, PA 16802, USASearch for other works by this author on:Kuan-Yu Yeh;Kuan-Yu YehDepartment of Chemical Engineering, University Park, PA 16802, USASearch for other works by this author on:Sharad Maheshwari;Sharad MaheshwariDepartment of Chemical Engineering, University Park, PA 16802, USASearch for other works by this author on:Bolton Tran;Bolton TranDepartment of Chemical Engineering, University Park, PA 16802, USASearch for other works by this author on:Andrew Jark-Wah Wong;Andrew Jark-Wah WongDepartment of Chemical Engineering, University Park, PA 16802, USASearch for other works by this author on:Michael J. JanikMichael J. JanikDepartment of Chemical Engineering, University Park, PA 16802, USA [email protected]Search for other works by this author on:
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Chapter 6: Practical Application of Machine Learning in Catalysisp224-279ByZachary W. Ulissi;Junwoong Yoon;Junwoong YoonbCarnegie Mellon University, USASearch for other works by this author on:Kirby Broderick;Kirby BroderickbCarnegie Mellon University, USASearch for other works by this author on:John R. KitchinJohn R. KitchinbCarnegie Mellon University, USASearch for other works by this author on:
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Chapter 7: A ReaxFF Reactive Force-field for Proton Transfer Reactions in Bulk Water and Its Applications to Heterogeneous Catalysisp280-300ByAdri C. T. Van Duin;Adri C. T. Van DuinaDepartment of Mechanical and Nuclear Engineering, Penn State University, University Park, PA 16802, USA [email protected]Search for other works by this author on:Chenyu Zou;Chenyu ZouaDepartment of Mechanical and Nuclear Engineering, Penn State University, University Park, PA 16802, USASearch for other works by this author on:Kaushik Joshi;Kaushik JoshiaDepartment of Mechanical and Nuclear Engineering, Penn State University, University Park, PA 16802, USASearch for other works by this author on:Vyascheslav Bryantsev;Vyascheslav BryantsevbMaterial and Process Simulation Center, Beckman Institute, California Institute of Technology, Pasadena, CA 91125, USASearch for other works by this author on:William A. GoddardWilliam A. GoddardbMaterial and Process Simulation Center, Beckman Institute, California Institute of Technology, Pasadena, CA 91125, USASearch for other works by this author on:
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Chapter 8: Addressing Challenges in Modeling Complex Structures in Heterogeneous Catalysisp301-333ByPeng Wang;Peng WangDepartment of Chemical and Biomolecular Engineering, Rice University, 6100 Main Street, Houston, TX 77005, USASearch for other works by this author on:Thomas P. SenftleThomas P. SenftleDepartment of Chemical and Biomolecular Engineering, Rice University, 6100 Main Street, Houston, TX 77005, USA [email protected]Search for other works by this author on:
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