Since 1983 I have been delivering lectures at Budapest University that are mainly attended by chemistry students who have already studied quantum chem istry in the amount required by the (undergraduate) chemistry curriculum of the University, and wish to acquire deeper insight in the field, possibly in prepara tion of a master's or Ph.D. thesis in theoretical chemistry. In such a situation, I have the freedom to discuss, in detail, a limited number of topics which I feel are important for one reason or another. The exact coverage may vary from year to year, but I usually concentrate on the general principles and theorems and other basic theoretical results which I foresee will retain their importance despite the rapid development of quantum chemistry. I commonly organize my lectures by treating the subject from the begin ning, without referring explicitly to any actual previous knowledge in quantum chemistry-only some familiarity with its goals, approaches and, to a lesser ex tent, techniques is supposed. I concentrate on the formulae and their derivation, assuming the audience essentially understands the reasons for deriving these results. This book is basically derived from the material of my lectures. The spe cial feature, distinguishing it from most other textbooks, is that all results are explicitly proved or derived, and the derivations are presented completely, step by step. True understanding of a theoretical result can be achieved only if one has gone through its derivation."

This thesis demonstrates how molecular modeling techniques can be used to gain significant insights into numerous applications that are increasingly attracting research interest because of their societal importance. It presents innovative ideas that, by altering the fundamental physical phenomena occurring at the solid/liquid interface, allow the fluid transport in nanochannels to be manipulated so as to improve the performance of the practical applications. The applications explicitly considered in this thesis are the design of drag-reducing and self-cleaning surfaces; water desalination; and shale gas exploration - all of which are, to some extent, governed by nanoscale fluid transport. Overall, this thesis is useful for students and researchers entering the field who wish to understand how molecular modeling can improve the performance in a wide range of applications.

Covers research on nonadiabatic molecular dynamic simulation with time-dependent density functional theory and its application on excited-state molecular dynamics and spectroscopy in photochemistry, including exact quantum, semiclassical, and mixed quantum/classical methodologies and simulations Includes contributions from several well-known and outstanding scientists worldwide in quantum chemistry, chemical physics, photochemistry, and materials chemistry. Illustrated throughout with excellent figures and references to accompany each chapter

This book presents contributions on a wide range of computational research applied to fields ranging from molecular systems to bulk structures. This volume highlights current trends in modern computational chemistry and discusses the development of theoretical methodologies, state-of-the-art computational algorithms and their practical applications. This volume is part of a continuous effort by the editors to document recent advances by prominent researchers in the area of computational chemistry. Most of the chapters are contributed by invited speakers and participants to International annual conference "Current Trends in Computational Chemistry", organized by Jerzy Leszczynski, one of the editors of the current volume. This conference series has become an exciting platform for eminent theoretical and computational chemists to discuss their recent findings and is regularly honored by the presence of Nobel laureates. Topics covered in the book include reactive force-field methodologies, coarse-grained modeling, DNA damage radiosensitizers, modeling and simulation of surfaces and interfaces, non-covalent interactions, and many others. The book is intended for theoretical and computational chemists, physical chemists, material scientists and those who are eager to apply computational chemistry methods to problems of chemical and physical importance. It is a valuable resource for undergraduate, graduate and PhD students as well as for established researchers.

In this volume we have collected some of the contributions made to the Twelfth European Workshop on Quantum Systems in Chemistry and Physics (QSCP-XII) in 2007. The workshop was held at Royal Holloway College, the most westerly campusof the University of London,and situated just a stone's throw from Windsor Great Park. The workshop, which ran from 30 August to 5 September, continued the series that was established by Roy McWeeny in April 1996 with a meeting held at San Miniato, near Pisa. The purpose of the QSCP workshops is to bring together, in an informal atmosphere and with the aim of fostering collaboration, those chemists and physicists who share a common ?eld of interest in the theory of the quantum many-body problem. Quantum mechanics provides a theoretical foundation for our understandingof the structure,propertiesanddynamicsof atoms, moleculesandthe solid state, in terms of their component particles: electrons and nuclei. The study of 'Quantum Systems in Chemistry and Physics' therefore underpins many of the emerging?elds in twenty-?rstcenturyscience andtechnology:nanostructure,smart materials, drug design - to name but a few. Members of the workshop were keen to discuss their research and engage in collaboration centred upon the development of fundamental and innovative theory which would lead to the exploration of new concepts. The proceedings of all of the workshops, which have been held annually since 1996, have been published both to disseminate the latest developments within the wider community and to stimulate further collaboration.

The title of this volume implies a progression of sorts from species of molecular size to a product described on the basis of continuum prop erties. The difference in approach from the standpoint of molecular be havior, on the one hand-more the forte of chemists-and from the standpoint of large-scale properties, on the other-more the province of chemical engineers and materials scientists-represents a severe cultural divide, but one with much potential for creative input from both sides. Chapter 1 of this volume attempts a broad survey of trends toward the synthesis of large, well-defined molecular systems with interesting physical, chemical, or material properties. Review articles with more de tailed treatments are emphasized. In Chapter 2, Newkome and Moore field summarize work on synthesis of /I cascade" molecules. Next, Denti, Campagna, and Balzani describe the synthesis of assemblies with con nected metal-containing chromophore units which transmit electrons or electronic energy in defined ways. In Chapter 4 Wuest describes the con struction of hydrogen-bonded organic networks, and in Chapter 5 Michl defines a molecular-level construction set. Finally, Jaszczak points out how nature's attempts over geological time spans are emulated by recent human synthetic activity in the fullerene arena, through the appearance of various morphologies of natural graphite. The book concludes with a method for describing fractal-like mole cules, and an index based on the method for appropriate compounds described in the text."

These two volumes collect thirty-eight selected papers from the scientific contributions presented at the Fourth European Workshop on Quantum Systems in Chemistry and Physics (QSCP-IV), held in Marly-le-Roi (France) in April 22-27, 1999. A total of one hundred and fifteen scientists attended the workshop, 99 from Europe and 16 from the rest of the world. They discussed the state of the art, new trends, and future evolution of the methods and applications. The workshop was held in the old town of Marly-le-Roi, which lies to the West of Paris between the historic centres of Saint-Germain-en-Laye and Versailles. Participants were housed at the National Youth Institute, where over sixty lectures were given by l- ding members of the scientific community; in addition, over sixty posters were presented in two very animated sessions. We are grateful to the oral speakers and to the poster p- senters for making the workshop such an stimulating experience. The social programme was also memorable - and not just for the closing banquet, which was held at the French Senate House. We are sure that participants will long remember their visit to the 'Musee des Antiquites Nationales' created by Napoleon III at the birthplace of Louis XIV, this museum boasts one of the world finest collections of archeological artifacts. The Marly-le-Roi workshop followed the format established at the three previous meetings, organized by Prof."

This book offers an easy-to-understand introduction to the computational mass transfer (CMT) method. On the basis of the contents of the first edition, this new edition is characterized by the following additional materials. It describes the successful application of this method to the simulation of the mass transfer process in a fluidized bed, as well as recent investigations and computing methods for predictions for the multi-component mass transfer process. It also demonstrates the general issues concerning computational methods for simulating the mass transfer of the rising bubble process. This new edition has been reorganized by moving the preparatory materials for Computational Fluid Dynamics (CFD) and Computational Heat Transfer into appendices, additions of new chapters, and including three new appendices on, respectively, generalized representation of the two-equation model for the CMT, derivation of the equilibrium distribution function in the lattice-Boltzmann method, and derivation of the Navier-Stokes equation using the lattice-Boltzmann model. This book is a valuable resource for researchers and graduate students in the fields of computational methodologies for the numerical simulation of fluid dynamics, mass and/or heat transfer involved in separation processes (distillation, absorption, extraction, adsorption etc.), chemical/biochemical reactions, and other related processes.

This book, which is the third volume of Biomedical translational research, focuses on the fundamental role of biomedical research in developing new medicinal products. It emphasizes the importance of understanding biological and pathophysiological mechanisms underlying the disease to discover and develop new biological agents. The book uniquely explores the genomic computational integrative approach for drug repositioning. Further, it discusses the health benefits of nutraceuticals and their application in human diseases. Further, the book comprehensively reviews different computational approaches that employ GWAS data to guide drug repositioning. Finally, it summarizes the major challenges in drug development and the strategies for the rational design of the next generation more effective but less toxic therapeutic agents.

Starting from a clear, concise introduction, the powerful finite element and boundary element methods of engineering are developed for application to quantum mechanics. The reader is led through illustrative examples displaying the strengths of these methods using applications to fundamental quantum mechanical problems and to the design/simulation of quantum nanoscale devices.

The role of quantum coherence in promoting the e ciency of the initial stages of photosynthesis is an open and intriguing question. Lee, Cheng, and Fleming, Science 316, 1462 (2007) The understanding and design of functional biomaterials is one of today's grand challenge areas that has sparked an intense exchange between biology, materials sciences, electronics, and various other disciplines. Many new - velopments are underway in organic photovoltaics, molecular electronics, and biomimetic research involving, e. g. , arti cal light-harvesting systems inspired by photosynthesis, along with a host of other concepts and device applications. In fact, materials scientists may well be advised to take advantage of Nature's 3. 8 billion year head-start in designing new materials for light-harvesting and electro-optical applications. Since many of these developments reach into the molecular domain, the - derstanding of nano-structured functional materials equally necessitates f- damental aspects of molecular physics, chemistry, and biology. The elementary energy and charge transfer processes bear much similarity to the molecular phenomena that have been revealed in unprecedented detail by ultrafast op- cal spectroscopies. Indeed, these spectroscopies, which were initially developed and applied for the study of small molecular species, have already evolved into an invaluable tool to monitor ultrafast dynamics in complex biological and materials systems. The molecular-level phenomena in question are often of intrinsically quantum mechanical character, and involve tunneling, non-Born- Oppenheimer e ects, and quantum-mechanical phase coherence.

In the study of various phenomena in nature, the concept of similarity plays a fundamental role. Chemistry is no exception; the similarity of molecules, both in their physical properties and in their chemical reactions, provides a basis for their classification, characterization, and scientific description. Ultimately, the recognition and analysis of molecular similarities serve as the basis of an understanding of molecular structures and properties, and rep resent the first steps in the development of theoretical models explaining chemical behavior. In this role, molecular similarity is the foundation of predictive models in chemistry. Molecular similarity and molecular reactivity are strongly related. Studying the reactivities of molecules is an important tool for detecting molecular similarities and differences; alternatively, similar molecular properties often imply similar reactivities. This latter aspect is of special value, allowing chemists to make predictions concerning the outcomes of chemical reactions based on molecular similarities. In this book, the central theme, molecular similarity, is discussed from a variety of viewpoints covering the range from rigorous quantum chemical approaches to phenomenological observations expressed within appropriate physical and mathematical frameworks. The authors of the various chapters represent some of the most current fields of research on molecular similarity. It is the hope of the editor that by bringing these subjects together under the cover of this book will provide the readers with a broad perspective and a handy reference of the contemporary approaches to similarity analysis of molecules and reactions."

Special numerical techniques are already needed to deal with n x n matrices for large n. Tensor data are of size n x n x...x n=nd, where nd exceeds the computer memory by far. They appear for problems of high spatial dimensions. Since standard methods fail, a particular tensor calculus is needed to treat such problems. This monograph describes the methods by which tensors can be practically treated and shows how numerical operations can be performed. Applications include problems from quantum chemistry, approximation of multivariate functions, solution of partial differential equations, for example with stochastic coefficients, and more. In addition to containing corrections of the unavoidable misprints, this revised second edition includes new parts ranging from single additional statements to new subchapters. The book is mainly addressed to numerical mathematicians and researchers working with high-dimensional data. It also touches problems related to Geometric Algebra.

Quantum Systems in Physics, Chemistry and Biology, Theory, Interpretation, and Results, Volume 78, the latest release in the Advances in Quantum Chemistry series presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology. It features detailed reviews written by leading international researchers.

Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions continues the tradition of the Advances in Protein Chemistry and Structural Biology series has been the essential resource for protein chemists. Each volume brings forth new information about protocols and analysis of proteins, with each thematically organized volume guest edited by leading experts in a broad range of protein-related topics.

Computational molecular and materials modeling has emerged to deliver solid technological impacts in the chemical, pharmaceutical, and materials industries. It is not the all-predictive science fiction that discouraged early adopters in the 1980s. Rather, it is proving a valuable aid to designing and developing new products and processes. People create, not computers, and these tools give them qualitative relations and quantitative properties that they need to make creative decisions.
With detailed analysis and examples from around the world, Applying Molecular and Materials Modeling describes the science, applications, and infrastructures that have proven successful. Computational quantum chemistry, molecular simulations, informatics, desktop graphics, and high-performance computing all play important roles. At the same time, the best technology requires the right practitioners, the right organizational structures, and - most of all - a clearly understood blend of imagination and realism that propels technological advances. This book is itself a powerful tool to help scientists, engineers, and managers understand and take advantage of these advances.

This volume consists of four chapters that cover a structurally diverse range of naturally occurring compounds. Chapter 1 delves into the chemistry of pyrogallols and their oxidized products, the hydroxy-o-quinones, including their role in cycloaddition reactions in the chemical synthesis of several fungal metabolites. Chapter 2 provides an in-depth description of the constituents of agarwood essential oil and smoke samples that are used in the perfumery industry, with an emphasis on the sesquiterpenoid and chromones constituents so far known. Chapter 3 discusses the defensive chemical ecology of two North American newt species that both produce tetrodotoxin, a well-known neurotoxin that causes paralysis and death in metazoans by disrupting electrical signals in the nerves and muscles. Chapter 4 discusses the limonoids and triterpenoids from the genus Walsura of the plant family Meliaceae, of which a number of species are utilized in several southeastern Asian countries in systems of folk medicine.

"Ab initio" quantum chemistry has emerged as an important tool in chemical research and is applied to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods.

This is the first comprehensive up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: Second quantization with spin adaptationGaussian basis sets and molecular-integral evaluationHartree-Fock theoryConfiguration-interaction and multi-configurational self-consistent theoryCoupled-cluster theory for ground and excited statesPerturbation theory for single- and multi-configuration statesLinear-scaling techniques and the fast multiple methodExplicitly correlated wave functionsBasis-set convergence and extrapolationCalibration and benchmarking of computational methods, with applications to molecular equilibrium structures, atomization energies and reaction enthalpies.

"Molecular Electronic-Structure" Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions.

This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of "ab initio" molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.

This book has developed over the past fifteen years from a modern course on stochastic chemical kinetics for graduate students in physics, chemistry and biology. The first part presents a systematic collection of the mathematical background material needed to understand probability, statistics, and stochastic processes as a prerequisite for the increasingly challenging practical applications in chemistry and the life sciences examined in the second part. Recent advances in the development of new techniques and in the resolution of conventional experiments at nano-scales have been tremendous: today molecular spectroscopy can provide insights into processes down to scales at which current theories at the interface of physics, chemistry and the life sciences cannot be successful without a firm grasp of randomness and its sources. Routinely measured data is now sufficiently accurate to allow the direct recording of fluctuations. As a result, the sampling of data and the modeling of relevant processes are doomed to produce artifacts in interpretation unless the observer has a solid background in the mathematics of limited reproducibility. The material covered is presented in a modular approach, allowing more advanced sections to be skipped if the reader is primarily interested in applications. At the same time, most derivations of analytical solutions for the selected examples are provided in full length to guide more advanced readers in their attempts to derive solutions on their own. The book employs uniform notation throughout, and a glossary has been added to define the most important notions discussed.

Time-dependent density functional response theory for electronic chiroptical properties of chiral molecules; by Jochen Autschbach, Lucia Nitsch Velasquez, and Mark Rudolph

*

Chiroptical Properties of Charge-Transfer Compounds; by Yoshihisa Inoue, Tadashi Mori

*

G-C content independent long-range charge transfer through DNA; by Tetsuro Majima

*

Induced chirality in porphiryn aggregates: the role of weak and strong interactions; by Roberto Purrello

*

Vibrational circular dichroism spectroscopy of chiral molecules in solution; by Yunjie Xu

*

Magneto-electric properties of self-assembled monolayers of chiral molecules; by Zeev Vager and Ron Naaman

*

Theory of adsorption induced chirality and electron transfer through chiral systems; by Spiros Skourtis and David Beratan

*

Chiral-selective surface chemistry induced by spin-polarized secondary electrons; by Richard Rosenberg

Gives basics of Fortran and Numerical Calculation. The book includes Fortran codes and also gives access to author's website. Summarizes history of Quantum Mechanics through the most important papers. Presents detailed mathematical basis of Quantum Mechanics and Quantum Chemistry. Includes proposed exercises and do-it-yourself activities.

For chemists, biochemists, physicists and materials scientists, pressure as an experimental variable represents a tool that provides unique information about the microscopic properties of the materials being studied. In addition to its use as a research tool for investigating the energetics, structure, dynamics and kinetics of molecular transformations of materials, pressure is also being used to modify the properties of materials to preserve or improve their properties. The contributions collected here cover the main areas of high pressure research, including applications in materials science, condensed matter physics, chemistry and biochemistry. In addition, some papers offer more specialised aspects of high pressure studies. The book makes clear the impressive range of fundamental and applied problems that can be studied by high pressure techniques and also points towards a major growth of high pressure science and technology in the new millennium.

E = mc2 and the Periodic Table . . .

RELATIVISTIC EFFECTS IN CHEMISTRY

This century's most famous equation, Einstein's special theory of relativity, transformed our comprehension of the nature of time and matter. Today, making use of the theory in a relativistic analysis of heavy molecules, that is, computing the properties and nature of electrons, is the work of chemists intent on exploring the mysteries of minute particles.

The first work of its kind, Relativistic Effects in Chemistry details the computational and analytical methods used in studying the relativistic effects in chemical bonding as well as the spectroscopic properties of molecules containing very heavy atoms. The second of two independent volumes, Part B: Applications contains specific experimental and theoretical results on the electronic states of molecules containing very heavy atoms as well as their spectroscopic properties and electronic structures. The first one-volume catalog of comprehensive computational results, Part B details:

• the relativistic effects on the electronic structure of transition metal clusters, such as the Cu, Ag, and Au triad
• the electronic structure of open-shell transition metal clusters such as Rh3 and Ir3
• the electronic and spectroscopic properties of heteronuclear diatomics of main group p-block elements from Ga to Po, especially the diatomic hydrides, halides, and chalconides
• the clusters of the very heavy main group p-block elements from Ga to Po
• the relativistic effects on molecules containing lanthanide and actinide atoms, including metals inside fullerenes.

An extraordinary new examination of Periodic Table elements, Part B of Relativistic Effects in Chemistry is also evidence of the enduring influence of Einstein's revolutionary theory.

Chemistry: The Key to our Sustainable Future is a collection of selected contributed papers by participants of the International Conference on Pure and Applied Chemistry (ICPAC 2012) on the theme of "Chemistry: The Key for our Future" held in Mauritius in July 2012. In light of the significant contribution of chemistry to benefit of mankind, this book is a collection of recent results generated from research in chemistry and interdisciplinary areas. It covers topics ranging from nanotechnology, natural product chemistry to analytical and environmental chemistry. Chemistry: The Key to our Sustainable Future is written for graduates, postgraduates, researchers in industry and academia who have an interest in the fields ranging from fundamental to applied chemistry.

This book focuses on recent topics of quantum science in both physics and chemistry. Until now, quantum science has not been fully discussed from the interdisciplinary vantage points of both physics and chemistry. This book, however, is written not only for theoretical physicists and chemists, but also for experimentalists in the fields of physical chemistry and condensed matter physics, as collaboration and interplay between construction of quantum theory, and experimentation has become more important. Tips for starting new types of research projects will be found in an understanding of cutting-edge quantum science. In Part I, quantum electronic structures are explained in cases of strongly correlated copper oxides and heavy elements. In Part II, quantum molecular dynamics is investigated by computational approaches and molecular beam experiments. In Part III, after lithium problem in big bang nucleosynthesis scenario is considered using supersymmetric standard model, quantum theories in atomic and molecular systems are reviewed. Finally, in Part IV, the development of quantum computational method is introduced.