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E-grāmata: Annual Reports in Computational Chemistry

Edited by (Robert Ramsey Chair, The University of Alabama, Tuscaloosa, AL, USA)
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Annual Reports in Computational Chemistry, Volume 17 provides timely and critical reviews on important topics in computational chemistry. Topics covered in the series include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists.
  • Includes timely discussions on quantum chemistry and molecular mechanics
  • Covers force fields, chemical education, and more
  • Presents the latest in chemical education and applications in both academic and industrial settings
Contributors ix
Preface xi
Section A Quantum Chemistry -- Methodology
1 On the analytical evaluation of the pressure for the extreme-pressure polarizable continuum model (XP-PCM), with application to atoms
3(20)
Roberto Cammi
Bo Chen
1 Introduction
4(1)
2 The XP-PCM theory: Electronic energy, cavity step function
5(4)
3 The pressure: An analytical theory
9(4)
4 Compressed neon, argon, krypton atoms: The pressure and the confinement of the electron distribution
13(6)
5 Conclusions
19(4)
Acknowledgments
19(1)
References
19(4)
2 Coupled cluster Green's function: Past, present, and future
23(32)
Bo Peng
Nicholas P. Bauman
Sahil Gulania
Karol Kowalski
1 Introduction
24(4)
2 Theoretical foundation and numerical approaches
28(9)
3 Recent applications
37(2)
4 Potential future applications
39(4)
5 Conclusion
43(12)
Acknowledgments
43(1)
References
44(11)
3 Relativistic quantum theory and algorithms: A toolbox for modeling many-fermion systems in different scenarios
55(58)
Simone Taioli
Stefano Simonucci
1 Introduction
56(5)
2 Wavefunction calculation within the mean field approximation
61(12)
3 Methods for polycentric, nonspherically symmetric, nonperiodic systems
73(7)
4 Radial functions and Gaussian basis set at work: Application to the electronic structure calculation of heavy-element atoms and clusters
80(9)
5 Application to the β-decay of heavy atoms
89(11)
6 Electron elastic cross section in liquid water
100(4)
7 Conclusions
104(9)
Acknowledgments
106(1)
References
106(5)
Further Reading
111(2)
4 Ab initio composite methodologies: Their significance for the chemistry community
113(50)
Prajay Patel
Timothe R.L. Melin
Sasha C. North
Angela K. Wilson
1 Introduction
114(4)
2 Density functional approaches
118(2)
3 General formulation of composite strategies
120(3)
4 Composite methods targeting "chemical accuracy"
123(15)
5 Composite strategies targeting "spectroscopic accuracy"
138(12)
6 Conclusions
150(13)
References
150(13)
5 Building toward the future in chemical and materials simulation with accessible and intelligently designed web applications
163(48)
Eric J. Bylaska
Duo Song
Eugene S. Ilton
Shaun O'Leary
Tifany L. Torralba-Sanchez
Paul G. Tratnyek
1 Introduction
164(3)
2 Evolution of chemical and materials computation
167(3)
3 Overview of the arrows Web applications and Web services
170(15)
4 Applications
185(11)
5 Conclusions
196(15)
Acknowledgments
197(1)
Author contributions
198(1)
Conflict of interest
198(1)
References
198(13)
Section B Quantum Chemistry -- Applications
6 Mechanistic studies toward the rational design of oxide catalysts for carbon dioxide hydrogenation
211
Shenggang Li
Yuchen Wang
Bin Qin
Zhimin Zhou
Shiju Zhou
Kun Li
Zhangqian Wei
1 Introduction
212(5)
2 Indium oxide catalysts for CO2 hydrogenation
217(30)
3 Rational design of a better In2O3 catalyst
247(7)
4 Mixed oxide catalysts for CO2 hydrogenation
254(8)
5 Challenges and perspectives
262
Acknowledgments
264(1)
References
264
Dr. David A. Dixon was born in Houston Texas on Dec. 3, 1949. He received a B.S. in chemistry from Caltech in 1971 where he did undergraduate research in x-ray crystallography and ion cyclotron resonance spectroscopy. He received a PhD from Harvard in physical chemistry in 1976 where he worked on molecular orbital theory with Prof. William Lipscomb and crossed molecular beam chemistry with Prof. Dudley Herschbach. He has been the Robert Ramsay Chair the Department of Chemistry at The University of Alabama since January 2004. The overall goal of the work in his research group is to develop computational chemistry approaches on advanced computer systems and then apply them to address a range of important national problems with a focus on energy and the environment. Important research areas include heterogeneous and homogeneous catalysis including acid gas chemistry and biomass conversion, geochemistry and mineral surfaces, biochemistry of peptides for anion-based proteomics, heavy element chemistry for environmental cleanup and advanced nuclear fuel cycles, chemical hydrogen storage materials, and fluorine and main group chemistry. Prior to moving to Alabama, he was Associate Director for Theory, Modeling, & Simulation in the William R. Wiley Environmental Molecular Science Laboratory at the Pacific Northwest National Laboratory from 1995 to 2002 and a Battelle Fellow from 2002-2003. He was the leader of the Molecular Sciences Computing Facility in the EMSL as well as a computational chemistry and biology groups. His research at PNNL involved using computational methods to solve environmental problems facing the Department of Energy nuclear weapons production complex. He spent 12 years at DuPonts Central Research focusing on hydrofluorocarbons as chlorofluorocarbon replacements, fluoropolymers, catalysis, metal oxides, and main group chemistry in support of the Companys different businesses. He has received a number of awards including being a Junior Fellow at Harvard, Sloan Fellow, Dreyfus Teacher-Scholar, the 1989 Leo Hendrik Baekeland Award of the American Chemical Society, a 2000 Federal Laboratory Consortium Technology Transfer Award, the 2003 American Chemical Society Award for Creative Work in Fluorine Chemistry, a 2010 DOE Hydrogen Program R&D Award, the 2011 Burnum Award from The University of Alabama, the 2012 University of Alabama SEC Faculty Achievement Award, and the ACS Division of Fluorine Chemistry Distinguished Service Award in 2015. He is a Fellow of the American Association for the Advancement of Science, the American Physical Society, the American Chemical Society, and the European Academy of Sciences.