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Quantum Chemical Exploration Of Potential Energy Surfaces
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Book Synopsis Exploration on Quantum Chemical Potential Energy Surfaces by : Koichi Ohno
Download or read book Exploration on Quantum Chemical Potential Energy Surfaces written by Koichi Ohno and published by Royal Society of Chemistry. This book was released on 2022-12-12 with total page 273 pages. Available in PDF, EPUB and Kindle. Book excerpt: Providing several examples, this book describes fundamental methods and techniques specific for efficient exploration on the potential energy surface by quantum chemical calculations.
Book Synopsis Quantum Chemical Exploration of Potential Energy Surfaces by : Christoph Herok
Download or read book Quantum Chemical Exploration of Potential Energy Surfaces written by Christoph Herok and published by . This book was released on 2024 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Quantum Chemical Potential Energy Surfaces for Small Hydrocarbon Molecules by : Jukka-Pekka Jalkanen
Download or read book Quantum Chemical Potential Energy Surfaces for Small Hydrocarbon Molecules written by Jukka-Pekka Jalkanen and published by . This book was released on 2003 with total page 41 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Quantum-mechanical Study of Potential Energy Surfaces in Different Environments by : Uko Maran
Download or read book Quantum-mechanical Study of Potential Energy Surfaces in Different Environments written by Uko Maran and published by . This book was released on 1997 with total page 158 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Quantum Chemical Studies of Molecular Potential Energy Surfaces by : Warwick A. Shapley
Download or read book Quantum Chemical Studies of Molecular Potential Energy Surfaces written by Warwick A. Shapley and published by . This book was released on 1998 with total page 392 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Reviews in Computational Chemistry, Volume 31 by : Abby L. Parrill
Download or read book Reviews in Computational Chemistry, Volume 31 written by Abby L. Parrill and published by John Wiley & Sons. This book was released on 2018-11-06 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 31 include: Lattice-Boltzmann Modeling of Multicomponent Systems: An Introduction Modeling Mechanochemistry from First Principles Mapping Energy Transport Networks in Proteins The Role of Computations in Catalysis The Construction of Ab Initio Based Potential Energy Surfaces Uncertainty Quantification for Molecular Dynamics
Book Synopsis Quantum Chemistry and Dynamics of Excited States by : Leticia González
Download or read book Quantum Chemistry and Dynamics of Excited States written by Leticia González and published by John Wiley & Sons. This book was released on 2021-02-01 with total page 52 pages. Available in PDF, EPUB and Kindle. Book excerpt: An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.
Book Synopsis Reviews of Modern Quantum Chemistry by : Kali Das Sen
Download or read book Reviews of Modern Quantum Chemistry written by Kali Das Sen and published by World Scientific. This book was released on 2002 with total page 1882 pages. Available in PDF, EPUB and Kindle. Book excerpt: This important book collects together stateOCoofOCotheOCoart reviews of diverse topics covering almost all the major areas of modern quantum chemistry. The current focus in the discipline of chemistry OCo synthesis, structure, reactivity and dynamics OCo is mainly on control . A variety of essential computational tools at the disposal of chemists have emerged from recent studies in quantum chemistry. The acceptance and application of these tools in the interfacial disciplines of the life and physical sciences continue to grow. The new era of modern quantum chemistry throws up promising potentialities for further research. Reviews of Modern Quantum Chemistry is a joint endeavor, in which renowned scientists from leading universities and research laboratories spanning 22 countries present 59 inOCodepth reviews. Along with a personal introduction written by Professor Walter Kohn, Nobel laureate (Chemistry, 1998), the articles celebrate the scientific contributions of Professor Robert G Parr on the occasion of his 80th birthday. List of Contributors: W Kohn, M Levy, R Pariser, B R Judd, E Lo, B N Plakhutin, A Savin, P Politzer, P Lane, J S Murray, A J Thakkar, S R Gadre, R F Nalewajski, K Jug, M Randic, G Del Re, U Kaldor, E Eliav, A Landau, M Ehara, M Ishida, K Toyota, H Nakatsuji, G Maroulis, A M Mebel, S Mahapatra, R CarbOCoDorca, u Nagy, I A Howard, N H March, SOCoB Liu, R G Pearson, N Watanabe, S TenOCono, S Iwata, Y Udagawa, E Valderrama, X Fradera, I Silanes, J M Ugalde, R J Boyd, E V Ludea, V V Karasiev, L Massa, T Tsuneda, K Hirao, J-M Tao, J P Perdew, O V Gritsenko, M Grning, E J Baerends, F Aparicio, J Garza, A Cedillo, M Galvin, R Vargas, E Engel, A HAck, R N Schmid, R M Dreizler, J Poater, M Sola, M Duran, J Robles, X Fradera, P K Chattaraj, A Poddar, B Maiti, A Cedillo, S Guti(r)rrezOCoOliva, P Jaque, A ToroOCoLabb(r), H Chermette, P Boulet, S Portmann, P Fuentealba, R Contreras, P Geerlings, F De Proft, R Balawender, D P Chong, A Vela, G Merino, F Kootstra, P L de Boeij, R van Leeuwen, J G Snijders, N T Maitra, K Burke, H Appel, E K U Gross, M K Harbola, H F Hameka, C A Daul, I Ciofini, A Bencini, S K Ghosh, A Tachibana, J M CabreraOCoTrujillo, F Tenorio, O Mayorga, M Cases, V Kumar, Y Kawazoe, A M KAster, P Calaminici, Z Gmez, U Reveles, J A Alonso, L M Molina, M J Lpez, F Dugue, A Maanes, C A Fahlstrom, J A Nichols, D A Dixon, P A Derosa, A G Zacarias, J M Seminario, D G Kanhere, A Vichare, S A Blundell, ZOCoY Lu, HOCoY Liu, M Elstner, WOCoT Yang, J Muoz, X Fradera, M Orozco, F J Luque, P Tarakeshwar, H M Lee, K S Kim, M Valiev, E J Bylaska, A Gramada, J H Weare, J Brickmann, M Keil, T E Exner, M Hoffmann & J Rychlewski. Contents: Volume I: Applications of the Automorphisms of SO(8) to the Atomic f Shell (B R Judd & E Lo); Probability Distributions and Valence Shells in Atoms (A Savin); Information Theoretical Approaches to Quantum Chemistry (S R Gadre); Quantum Chemical Justification for Clar''s Valence Structures (M Randic); Functional Expansion Approach in Density Functional Theory (S-B Liu); Normconserving Pseudopotentials for the Exact Exchange Functional (E Engel et al.); Volume II: Chemical Reactivity and Dynamics within a Density-based Quantum Mechanical Framework (P K Chattaraj et al.); Fukui Functions and Local Softness (H Chermette et al.); The Nuclear Fukui Function (P Geerlings et al.); Causality in Time-Dependent Density-Functional Theory (M K Harbola); Theoretical Studies of Molecular Magnetism (H F Hameka); Melting in Finite-Sized Systems (D G Kanhere et al.); Density Functional Theory (DFT) and Drug Design (M Hoffmann & J Rychlewski); and other papers. Readership: Researchers and academics in computational, physical, fullerene, industrial, polymer, solid state and theoretical/quantum chemistry; nanoscience, superconductivity & magnetic materials, surface science; atomic, computational and condensed matter physics; and thermodynamics."
Download or read book Advances in Quantum Chemistry written by and published by Academic Press. This book was released on 1988-08-01 with total page 382 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry
Book Synopsis Development and Application of Quantum Chemical Multiconfiguration Methods Suitable for Calculating Potential Energy Surfaces of Reacting Systems by : Anders B. Heiberg
Download or read book Development and Application of Quantum Chemical Multiconfiguration Methods Suitable for Calculating Potential Energy Surfaces of Reacting Systems written by Anders B. Heiberg and published by . This book was released on 1986 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis New Horizons of Quantum Chemistry by : P.-O. Löwdin
Download or read book New Horizons of Quantum Chemistry written by P.-O. Löwdin and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 448 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Fourth International Congress in Quantum Chemistry under the auspices of the International Academy of Molecular Quantum Science in Menton, France was arranged at Uppsala University, Uppsala, Sweden, during the period June 14 - 19, 1982, in close collaboration with the University of Florida. The previous congresses were held in Menton 1973, New Orleans 1976, and Kyoto 1979, and the 1985 congress is tentatively planned to be held in the province of Quebec, Canada. The Congress consisted of six symposia in various areas of quantum chemistry, solid-state theory, and quantum bi ology. The meeting was attended by about 450 scientists from 45 different nations, and a total of more than 300 scientific papers were presented. Even the poster contri butions were given some plenary time. These proceedings contain the text of the plenary lec tures as well as the chairmen's introductions, whereas the contributed papers will be published in the International Journal of Quantum Chemistry, (John Wiley & Sons, New York) in the regular January - April 1983 issues.
Book Synopsis Quantum chemical studies of deposition and catalytic surface reactions by : Emil Kalered
Download or read book Quantum chemical studies of deposition and catalytic surface reactions written by Emil Kalered and published by Linköping University Electronic Press. This book was released on 2018-06-19 with total page 73 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum chemical calculations have been used to model chemical reactions in epitaxial growth of silicon carbide by chemical vapor deposition (CVD) processes and to study heterogeneous catalytic reactions for methanol synthesis. CVD is a common method to produce high-quality materials and e.g. thin films in the semiconductor industry, and one of the many usages of methanol is as a promising future renewable and sustainable energy carrier. To optimize the chemical processes it is essential to understand the reaction mechanisms. A comprehensive theoretical model for the process is therefore desired in order to be able to explore various variables that are difficult to investigate in situ. In this thesis reaction paths and reaction energies are computed using quantum chemical calculations. The quantum-chemical results can subsequently be used as input for thermodynamic, kinetic and computational fluid dynamics modelling in order to obtain data directly comparable with the experimental observations. For the CVD process, the effect of halogen addition to the gas mixture is studied by modelling the adsorption and diffusion of SiH2, SiCl2 and SiBr2 on the (0001?) 4H-SiC surface. SiH2 was found to bind strongest to the surface and SiBr2 binds slightly stronger than the SiCl2 molecule. The diffusion barrier is shown to be lower for SiH2 than for SiBr2 and SiCl2 which have similar barriers. SiBr2 and SiCl2 are found to have similar physisorption energies and bind stronger than the SiH2 molecule. Gibbs free-energy calculations also indicate that the SiC surface is not fully hydrogen terminated at CVD conditions since missing-neighboring pair of surface hydrogens is found to be common. Calculations for the (0001) surface show that SiCl, SiCl2, SiHCl, SiH, and SiH2 likely adsorb on a methylene site, but the processes are thermodynamically less favorable than their reverse reactions. However, the adsorbed products may be stabilized by subsequent surface reactions to form a larger structure. The formation of these larger structures is found to be fast enough to compete with the desorption processes. Also the Gibbs free energies for adsorption of Si atoms, SiX, SiX2, and SiHX where X is F or Br are presented. Adsorption of Si atoms is shown to be the most thermodynamically favorable reaction followed by SiX, SiHX, and SiX2, X being a halide. The results in this study suggest that the major Si contributors in the SiC–CVD process are Si atoms, SiX and SiH. Methanol can be synthesized from gaseous carbon dioxide and hydrogen using solid metal-metal oxide mixtures acting as heterogeneous catalysts. Since a large surface area of the catalyst enhances the speed of the heterogeneous reaction, the use of nanoparticles (NP) is expected to be advantageous due to the NPs’ large area to surface ratio. The plasma-induced creation of copper NPs is investigated. One important element during particle growth is the charging process where the variation of the work function (W) with particle size is a key quantity, and the variation becomes increasingly pronounced at smaller NP sizes. The work functions are computed for a set of NP charge numbers, sizes and shapes, using copper as a case study. A derived analytical expression for W is shown to give quite accurate estimates provided that the diameter of the NP is larger than about a nanometer and that the NP has relaxed to close to a spherical shape. For smaller sizes W deviates from the approximative expression, and also depends on the charge number. Some consequences of these results for NP charging process are outlined. Key reaction steps in the methanol synthesis reaction mechanism using a Cu/ZrO2 nanoparticle catalyst is investigated. Two different reaction paths for conversion of CO2 to CO is studied. The two paths result in the same complete reaction 2 CO2 ? 2 CO + O2 where ZrO2 (s) acts as a catalyst. The highest activation energies are significantly lower compared to that of the gas phase reaction. The presence of oxygen vacancies at the surface appear to be decisive for the catalytic process to be effective. Studies of the reaction kinetics show that when oxygen vacancies are present on the ZrO2 surface, carbon monoxide is produced within a microsecond. The IR spectra of CO2 and H2 interacting with ZrO2 and Cu under conditions that correspond to the catalyzed CH3OH production process is also studied experimentally and compared to results from the theoretical computations. Surface structures and gas-phase molecules are identified through the spectral lines by matching them to specific vibrational modes from the literature and from the new computational results. Several surface structures are verified and can be used to pin point surface structures in the reaction path. This gives important information that help decipher how the reaction mechanism of the CO2 conversion and ultimately may aid to improve the methanol synthesis process.
Book Synopsis Quantum Chemistry in the Age of Machine Learning by : Pavlo O. Dral
Download or read book Quantum Chemistry in the Age of Machine Learning written by Pavlo O. Dral and published by Elsevier. This book was released on 2022-09-16 with total page 702 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum chemistry is simulating atomistic systems according to the laws of quantum mechanics, and such simulations are essential for our understanding of the world and for technological progress. Machine learning revolutionizes quantum chemistry by increasing simulation speed and accuracy and obtaining new insights. However, for nonspecialists, learning about this vast field is a formidable challenge. Quantum Chemistry in the Age of Machine Learning covers this exciting field in detail, ranging from basic concepts to comprehensive methodological details to providing detailed codes and hands-on tutorials. Such an approach helps readers get a quick overview of existing techniques and provides an opportunity to learn the intricacies and inner workings of state-of-the-art methods. The book describes the underlying concepts of machine learning and quantum chemistry, machine learning potentials and learning of other quantum chemical properties, machine learning-improved quantum chemical methods, analysis of Big Data from simulations, and materials design with machine learning. Drawing on the expertise of a team of specialist contributors, this book serves as a valuable guide for both aspiring beginners and specialists in this exciting field. Compiles advances of machine learning in quantum chemistry across different areas into a single resource Provides insights into the underlying concepts of machine learning techniques that are relevant to quantum chemistry Describes, in detail, the current state-of-the-art machine learning-based methods in quantum chemistry
Book Synopsis Properties of Chemically Interesting Potential Energy Surfaces by : Dietmar Heidrich
Download or read book Properties of Chemically Interesting Potential Energy Surfaces written by Dietmar Heidrich and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 193 pages. Available in PDF, EPUB and Kindle. Book excerpt: Contemporary chemical reaction theory is the characterization of Potential Energy Hypersurfaces (PES). The authors critically analyze chemically and mathematically suitable reaction path definitions. The book presents a simple mathematical analysis of stationary and critical points of the PES. It provides tools for studying chemical reactions by calculating reaction paths and related curves. A further aspect of the book is the dependence of PES properties on approximations used for the analysis. Recent quantum chemical calculations, particularly of single proton transfer processes, and experimental data are compared. The book addresses students and researchers in Theoretical Chemistry, Chemical Kinetics and related fields.
Book Synopsis The New World of Quantum Chemistry by : A. Pullman
Download or read book The New World of Quantum Chemistry written by A. Pullman and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 352 pages. Available in PDF, EPUB and Kindle. Book excerpt: Bernard PULLMAN During a long period organic chemistry was one of the pre ferred field of exploration for many quantum chemists. It still remains of major interest for a number of them, but altogether it seems as if the center of gravity of the quantum molecular theories became displaced towards different horizons. The dis placement seems in fact to occur in two directions. On the one hand, we see a prominent development of very refined computations for relatively small and frequently inorganic molecular systems with the view of a better and better reproduction of their obser vable properties and thus a better understanding of the fundamen tal principles governing the electronic structure of molecules. On the other hand, there is a no less prominent development of frequently also no less refined computations towards the study of molecular systems which because of their dimensions or the com plexity of the questions which they raise go beyond the usual treatment of organic molecules. These later studies involve in particular the penetration of quantum-mechanical concepts and me thods into the realm of biochemistry, biophysics, and pharma~olo gy. It so happens that because of the nature of the problems in volved this penetration has taken up a double aspect.
Book Synopsis Modern Electronic Structure Theory by : D. R. Yarkony
Download or read book Modern Electronic Structure Theory written by D. R. Yarkony and published by World Scientific. This book was released on 1995 with total page 785 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.
Book Synopsis Chemistry at the Frontier with Physics and Computer Science by : Sergio Rampino
Download or read book Chemistry at the Frontier with Physics and Computer Science written by Sergio Rampino and published by Elsevier. This book was released on 2022-05-16 with total page 296 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemistry at the Frontier with Physics and Computer Science: Theory and Computation shows how chemical concepts relate to their physical counterparts and can be effectively explored via computational tools. It provides a holistic overview of the intersection of these fields and offers practical examples on how to solve a chemical problem from a theoretical and computational perspective, going from theory to models, methods and implementation. Sections cover both sides of the Born-Oppenheimer approximation (nuclear dynamics and electronic structure), chemical reactions, chemical bonding, and cover theory to practice on three related physical problems (wavepacket dynamics, Hartree-Fock equations and electron-cloud redistribution). Drawing on the interdisciplinary knowledge of its expert author, this book provides a contemporary guide to theoretical and computational chemistry for all those working in chemical physics, physical chemistry and related fields. Combines a ‘big picture’ overview of chemistry as it relates to physics and computer science, including detailed guidance on tackling chemistry problems from both theoretical and computational perspectives Treats nuclear dynamics and electronic structure on the same footing in discussions of the Born-Oppenheimer approximation Includes examples of scientific programming in modern Fortran for problems related to the modeling of chemical reaction dynamics and the analysis of chemical bonding