Quantum and theoretical chemistry

This book provides a comprehensive account, from first principles, of the methods of numerical quantum mechanics, beginning with formulations and fundamental postulates.

This book addresses the problem of teaching the Electronic Structure and Chemical Bonding of atoms and molecules to high school and university students.

Chemical physics is presently a very active field, where theoretical computation and accurate experimentation have led to a host of exciting new results.

The quantum Monte Carlo (QMC) method is gaining interest as a complement to basis set ab initio methods in cases where high accuracy computation of atomic and molecular properties is desired.

This book provides a detailed presentation of modern quantum theories for treating the reaction dynamics of small molecular systems.

Recently, accurate ab initio quantum computational chemistry has evolved dramatically.

This volume describes many of the key practical theoretical techniques that have been developed to treat chemical dynamics problems in many-atom systems.

In view of the rapid growth in both experimental and theoretical studies of multiphoton processes and multiphoton spectroscopy of atoms, ions and molecules in chemistry, physics, biology, materials science, etc.

This volume focuses on the use of quantum theory to understand and explain experiments in organic chemistry.

This important book collects together state-of-the-art reviews of diverse topics covering almost all the major areas of modern quantum chemistry.

This invaluable book consists of 16 chapters written by some of the most notable researchers in the field of quantum Monte Carlo, highlighting the advances made since Lester Jr.

It is widely recognized nowadays that conical intersections of molecular potential-energy surfaces play a key mechanistic role in the spectroscopy of polyatomic molecules, photochemistry and chemical kinetics.

Relativistic effects, though minor in light atoms, increase rapidly in magnitude as the atomic number increases.

This book is a stop-gap contribution to the science and technology of carbon plasmas and carbon vapors.

This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory.

This highly informative and carefully presented book comprises select proceedings of Foundation for Molecular Modelling and Simulation (FOMMS 2018).

Hyperspherical harmonics are extremely useful in nuclear physics and reactive scattering theory.

The year was 702 C.

This book presents the physicochemical properties and structure of high-alumina slag in the ironmaking process.

This book is intended for theoretical and experimental researchers who are interested in ferroelectrics and advanced memory.

This book, which is the third volume of Biomedical translational research, focuses on the fundamental role of biomedical research in developing new medicinal products.

This book focuses on chemical reactions and processing under extreme conditions-how materials react with highly concentrated active species and/or in a very confined high-temperature and high-pressure volume.

This book highlights a comprehensive introduction to the fundamental statistical mechanics underneath the inner workings of neural networks.

This book highlights the need for studying multi-state models analytically for understanding the physics of molecular processes.

This book discusses recent advances in theoretical-computational studies on the biosynthesis of melanin pigment (melanogenesis).

This book covers intentional design aspects for combinations of drugs, single-molecule hybrids with potential or actual multiple actions, pro-drugs which could yield multiple activity outcomes, and future possibilities.

This book focuses on the modern development of techniques for analysis of the hierarchical structure of polymers from both the experimental and theoretical points of view.

This book covers recent advances of the fragment molecular orbital (FMO) method, consisting of 5 parts and a total of 30 chapters written by FMO experts.

This book presents active application aspects of theoretical chemistry, and is particularly intended for experimental chemists, ranging from graduate students to more professional researchers, who are developing new materials or searching for novel properties of the materials they work with.

This book focuses on theoretical and computational studies by the editor's group on the direct hydroxylation of methane, which is one of the most challenging subjects in catalyst chemistry.

The second edition of this book has been extensively revised so that readers can gain ready access to advanced topics of mathematical physics including the theory of analytic functions and continuous groups.

This book collects recent topics of theoretical chemistry for advanced nanomaterials from the points of view of both computational and experimental chemistry.

This book presents a number of studies on the molecular dynamics of cement-based materials.

This is a textbook on thermodynamics of materials for junior/senior undergraduate students and first-year graduate students as well as a reference book for researchers who would like to refresh their understanding of thermodynamics.

This is a textbook on thermodynamics of materials for junior/senior undergraduate students and first-year graduate students as well as a reference book for researchers who would like to refresh their understanding of thermodynamics.

This study guide aims at explaining theoretical concepts encountered by practitioners applying theory to molecular science.

The concept of a chemical bond evolved from a variety of experimental observations.

This book introduces basic concepts of mathematical physics to chemists.

This book is for both theoretical and experimental chemists to begin quantum molecular orbital calculations for functional materials.

The purpose of this book is to convey to the worldwide scientific community the rapid and enthusiastic progress of state-of-the-art quantum chemistry.

This book presents new aspects of quantum electrodynamics (QED), a quantum theory of photons with electrons, from basic physics to physical chemistry with mathematical rigor.

The present work offers a snapshot of the state-of-the-art of crystallographic, analytical, and computational methods used in modern drug design and development.

This book is a pedagogical presentation of the application of spectral and pseudospectral methods to kinetic theory and quantum mechanics.

The proposed volume provides both fundamental and detailed information about the computational and computational-experimental studies which improve our knowledge of how leaving matter functions, the different properties of drugs (including the calculation and the design of new ones), and the creation of completely new ways of treating numerical diseases.

This title reports the state-of-the-art advancements in modeling and characterization of fundamental and the recently designed carbon based nanocomposites (graphenes, fullerenes, polymers, crystals and allotropic forms).

This text examines in detail mathematical and physical modeling, computational methods and systems for obtaining and analyzing biological structures, using pioneering research cases as examples.

Design and Applications of Nano materials for Sensors begins with an introductory contribution by the editors that: gives an overview of the present state of computational and theoretical methods for nanotechnology; outlines hot topics in this field and points to expected developments in the near future.