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Development And Application Of Quantum Chemical Multiconfiguration Methods Suitable For Calculating Potential Energy Surfaces Of Reacting Systems
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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 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 Potential Energy Surfaces and Dynamics Calculations by : Donald Truhlar
Download or read book Potential Energy Surfaces and Dynamics Calculations written by Donald Truhlar and published by Springer. This book was released on 1981-08 with total page 878 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present volume is concerned with two of the central questions of chemical dynamics. What do we know about the energies of interaction of atoms and molecules with each other and with solid surfaces? How can such interaction energies be used to understand and make quantitative predictions about dynamical processes like scattering, energy transfer, and chemical reactions? It is becoming clearly recognized that the computer is leading to rapid progress in answering these questions. The computer allows probing dynamical mechanisms in fine detail and often allows us to answer questions that cannot be addressed with current experimental techniques. As we enter the 1980's, not only are more powerful and faster computers being used, but techniques and methods have been honed to a state where exciting and reliable data are being generated on a variety of systems at an unprecedented pace. The present volume presents a collection of work that illustrates the capabilities and some of the successes of this kind of computer-assisted research. In a 1978 Chemical Society Report, Frey and Walsh pointed out that "it is extremely doubtful if a calculated energy of activation for any unimolecular decomposition can replace an experimental deter mination. " However they also recorded that they "believe[d] that some of the elaborate calculations being performed at present do suggest that we may be approaching a time when a choice between reaction mechanisms will be helped by such [computational] work.
Book Synopsis Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology by : Ireneusz Grabowski
Download or read book Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology written by Ireneusz Grabowski and published by Springer Nature. This book was released on with total page 300 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Potential Energy Surfaces by : K. P. Lawley
Download or read book Potential Energy Surfaces written by K. P. Lawley and published by John Wiley & Sons. This book was released on 2009-09-08 with total page 618 pages. Available in PDF, EPUB and Kindle. Book excerpt: Shows the diversity and sophistication of present knowledge of molecular collisions and the forces that govern their outcome, examining major aspects from the point of view of the potential surface. Covers such topics as angle dependent potentials, vibranic coupling, and branching ratios in simple atomic reactions.
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 Development and Application of Effective Quantum Chemical Strategies by : Prajay Patel
Download or read book Development and Application of Effective Quantum Chemical Strategies written by Prajay Patel and published by . This book was released on 2019 with total page 280 pages. Available in PDF, EPUB and Kindle. Book excerpt: Within the field of computational chemistry, one of the greatest challenges is predicting thermodynamic properties such as enthalpies of formation and interaction energies to understand chemical phenomena throughout the periodic table. To predict these properties at a quantitative level, high-level electronic structure methods, primarily ab initio methods, are used. These methods are not utilized as often when increasing molecule size due to the significant computational resources (disk space, memory, CPU time) required. Therefore, effective quantum chemical schemes that take advantage of numerous cost-effective methods are needed and this dissertation showcases their development and application towards main group and transition metal thermochemistry.In this dissertation, the pKa of late transition metal hydrides, which are important intermediates in catalytic reactions, were predicted with electronic structure methods including density functional theory (DFT) and ab initio methods. Insight into the thermochemistry and binding behavior of these hydrides is key to understanding metal-ligand behavior for inorganic and organometallic complexes.To utilize ab initio methods for high accuracy thermochemistry and circumvent their high computational cost, ab initio composite strategies, such as the correlation consistent Composite Approach (ccCA), were developed. In an effort to expand the size limitations of composite methodologies, ccCA was combined with the domain-based local pair natural orbital (DLPNO) methods. Denoted as DLPNO-ccCA, this method was developed for main group thermochemistry and targeted one of the largest molecules examined with composite methodologies. This methodology was expanded to key reaction types in organometallic chemistry, such as olefin insertion in hydroformylation, the largest volume homogeneous chemical reaction in chemical industry for chemical production, and metal-ligand dissociation. To investigate the vibrational behavior of chemical systems found in the interstellar medium, ccCA was used to generate potential energy surfaces (PESs) characterizing vibrational motion to predict anharmonic frequencies in tandem with vibrational self-consistent field (VSCF) and post-VSCF theory so that there is a reduction in the computational cost associated with generating accurate PESs for anharmonic mode-mode couplings as well as calculating contributions from anharmonic corrections to the potential.While ab initio methods are critical for attaining quality thermochemical predictions, addressing polyatomic molecules of increasing size and complexity, electronic structure methods like DFT are utilized due to the relative computational cost of DFT compared to ab initio methods. Applications in this dissertation include the modeling of the frontier orbitals of zinc porphyrin-fullerene supramolecular dyads with DFT to exhibit intramolecular charge transfer and the prediction of the binding energies for several drug-like molecules to polymer-based host compounds that display a binding pocket, which models protein-drug binding interactions, as part of the Statistical Assessment of the Modeling of Proteins and Ligands (SAMPL) blind prediction competition.
Book Synopsis Applications of Quantum Dynamics in Chemistry by : Fabien Gatti
Download or read book Applications of Quantum Dynamics in Chemistry written by Fabien Gatti and published by Springer. This book was released on 2017-09-05 with total page 437 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book explains the usage and application of Molecular Quantum Dynamics, the methodology where both the electrons and the nuclei in a molecule are treated with quantum mechanical calculations. This volume of Lecture Notes in Chemistry addresses graduate students and postdocs in the field of theoretical chemistry, as well as postgraduate students, researchers and teachers from neighboring fields, such as quantum physics, biochemistry, biophysics, or anyone else who is interested in this rising method in theoretical chemistry, and who wants to gain experience in the opportunities it can offer. It can also be useful for teachers interested in illustrative examples of time-dependent quantum mechanics as animations of realistic wave packets have been designed to assist in visualization. Assuming a basic knowledge about quantum mechanics, the authors link their explanations to recent experimental investigations where Molecular Quantum Dynamics proved successful and necessary for the understanding of the experimental results. Examples including reactive scattering, photochemistry, tunneling, femto- and attosecond chemistry and spectroscopy, cold chemistry or crossed-beam experiments illustrate the power of the method. The book restricts complicated formalism to the necessary and in a self-contained and clearly explained way, offering the reader an introduction to, and instructions for, practical exercises. Continuative explanation and math are optionally supplemented for the interested reader. The reader learns how to apply example simulations with the MCTDH program package (Multi Configuration Time Dependent Hartree calculations). Readers can thus obtain the tools to run their own simulations and apply them to their problems. Selected scripts and program code from the examples are made available as supplementary material. This book bridges the gap between the existing textbooks on fundamental theoretical chemistry and research monographs focusing on sophisticated applications. It is a must-read for everyone who wants to gain a sound understanding of Molecular Quantum Dynamics simulations and to obtain basic experience in running their own simulations.
Book Synopsis Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry by : A. Veillard
Download or read book Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry written by A. Veillard and published by Springer Science & Business Media. This book was released on 1986-05-31 with total page 550 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the last twenty years, developments of the ab initio metho dologies and of the computing capacities have progressively turned quantum chemistry into a predictive tool for molecular systems involving only light elements. The situation appears less advanced for systems containing transition metal elements where specific difficulties arise, like those 1inked to the quasi-degeneracy of the lowest atomic states. Correlation effects, which are important only for quantitative accuracy in the treatment of molecules made of light elements, need sometimes to be considered even for a qualitative des cription of transition metals systems (like the multiple metal-metal bond). The treatment of atoms of a high atomic number has necessited the development of model potential methods. These difficulties ex acerbate for systems containing several trans ition atoms a correct description of the dichromium molecule Crz still represents a challenge to quantum chemists. Yet many advances have been made recently in the theoretical treatment of these systems, despite the fact that our understanding still remains disparate with a variety of models and methodologies used more or less successfully (one-electron models, explicitly correlated ab initio methods, density functional formalisms). For these reasons, a NATO Advanced Research Workshop was organized to review in detail the state-of-the-art techniques and at the same time the most common applications. These encompass many fields including the spectroscopy of diatomics and small aggregates, structure and reactivity problems in organometallic chemistry, the cluster surface analogy with its implications for heterogeneous catalysis and the description of extended structures.
Book Synopsis Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology by : Matti Hotokka
Download or read book Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology written by Matti Hotokka and published by Springer Science & Business Media. This book was released on 2013-09-13 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology includes peer-reviewed contributions based on carefully selected presentations given at the 17th International Workshop on Quantum Systems in Chemistry, Physics, and Biology. New trends and state-of-the-art developments in the quantum theory of atomic and molecular systems, and condensed matter (including biological systems and nanostructures) are described by academics of international distinction.
Book Synopsis Theory of Chemical Reaction Dynamics by : Antonio Laganà
Download or read book Theory of Chemical Reaction Dynamics written by Antonio Laganà and published by Springer Science & Business Media. This book was released on 2006-03-28 with total page 498 pages. Available in PDF, EPUB and Kindle. Book excerpt: Proceedings of the NATO Advanced Research Workshop, held in Balatonföldvár, Hungary, 8-12 June 2003
Book Synopsis Frontiers of Chemistry by : Keith J. Laidler
Download or read book Frontiers of Chemistry written by Keith J. Laidler and published by Elsevier. This book was released on 2013-10-22 with total page 380 pages. Available in PDF, EPUB and Kindle. Book excerpt: Frontiers of Chemistry reviews the plenary and keynote lectures presented in the 28th International Union of Pure and Applied Chemistry (IUPAC) Congress. The book discusses the future development and applications of chemistry. The text is divided into two main parts, where the first part covers the plenary lectures and the second part covers the keynote lectures. Part 2 is organized into sections, according to contents, such as the role of chemistry in the solution of energy problems; the study of the environment; and the beneficiation of resources. The book will be of great interest to chemists, since it tackles topics that are significant in the advancement of the field of chemistry.
Book Synopsis Computational Methods In Quantum Chemistry, Volume 2: Quantum Chemistry by : Myron W Evans
Download or read book Computational Methods In Quantum Chemistry, Volume 2: Quantum Chemistry written by Myron W Evans and published by World Scientific. This book was released on 1996-07-04 with total page 255 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a comprehensive account, from first principles, of the methods of numerical quantum mechanics, beginning with formulations and fundamental postulates. The development continues with that of the Hamiltonian and angular momentum operators, and with methods of approximating the solutions of the Schroedinger equation with variational and perturbation methods.Chapter 3 is a description of the Hartree-Fock self-consistent field method, which is developed systematically for atoms. The Born-Oppenheimer approximation is introduced, and the numerical methods presented one by one thereafter in a logically consistent way that should be accessible to undergraduates. These include LCAO, Hartree-Fock-SCF method for molecules, Roothaan LCAO-MO-SCF method, and electron correlation energy.Chapter 4 is devoted to the more sophisticated computational methods in quantum chemistry, with an introduction to topics that include: the zero differential overlap approximation; Huckel MO theory of conjugated molecules; Pariser-Parr-Pople MO method; extended Huckel theory; neglect of differential overlap methods; invariance in space requirements; CNDO; INDO; NDDO; MINDO; MNDO; AM1; MNDO-PM3; SAM1; SINDO1; CNDO/S; PCILO,Xα; and ab initio methods.This is followed by an introduction to Moller-Plesset perturbation theory of many electrons, and coupled perturbed Hartree Fock theory, with a description of the coupled cluster method. Finally Chapter 5 applies these methods to problems of contemporary interest.The book is designed to be a junior/senior level text in computational quantum mechanics, suitable for undergraduates and graduates in chemistry, physics, computer science, and associated disciplines.
Book Synopsis Second Quantization-Based Methods in Quantum Chemistry by : Poul Joergensen
Download or read book Second Quantization-Based Methods in Quantum Chemistry written by Poul Joergensen and published by Elsevier. This book was released on 2012-12-02 with total page 185 pages. Available in PDF, EPUB and Kindle. Book excerpt: Second Quantization-Based Methods in Quantum Chemistry presents several modern quantum chemical tools that are being applied to electronic states of atoms and molecules. Organized into six chapters, the book emphasizes the quantum chemical methods whose developments and implementations have been presented in the language of second quantization. The opening chapter of the book examines the representation of the electronic Hamiltonian, other quantum-mechanical operators, and state vectors in the second-quantization language. This chapter also describes the unitary transformations among orthonormal orbitals in an especially convenient manner. In subsequent chapters, various tools of second quantization are used to describe many approximation techniques, such as Hartree-Fock, perturbation theory, configuration interaction, multiconfigurational Hartree-Fock, cluster methods, and Green's function. This book is an invaluable source for researchers in quantum chemistry and for graduate-level students who have already taken introductory courses that cover the fundamentals of quantum mechanics through the Hartree-Fock method as applied to atoms and molecules.
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
Download or read book COSMO-RS written by Andreas Klamt and published by Elsevier. This book was released on 2005-07-26 with total page 247 pages. Available in PDF, EPUB and Kindle. Book excerpt: The COSMO-RS technique is a novel method for predicting the thermodynamic properties of pure and mixed fluids which are important in many areas, ranging from chemical engineering to drug design. COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design is about this novel technology, which has recently proven to be the most reliable and efficient tool for the prediction of vapour-liquid equilibria. In contrast to group contribution methods, which depend on an extremely large number of experimental data, COSMO-RS calculates the thermodynamic data from molecular surface polarity distributions, resulting from quantum chemical calculations of the individual compounds in the mixture. In this book, the author cleverly combines a vivid overview of the partly demanding theoretical steps with a deeper analysis of their scientific background and justification. Aimed at theoretical chemists, computational chemists, physical chemists, chemical engineers, thermodynamicists as well as students,academic and industrial experts, COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design provides a novel viewpoint to anyone looking to gain more insight into the theory and potential of the unique method, COSMO-RS. - The only book currently available on COSMO-RS technique - Provides a novel viewpoint for the scientific understanding and for the practical quantitative treatment of fluid phase thermodynamics - Includes illustrative examples of the COSMOtherm program
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."
