Quantum and theoretical chemistry

This book explores how nuclear magnetic resonance (NMR) spectroscopy may be used for spatial structural elucidation of novel compounds from fungal and synthetic sources.

This book is intended as an introductory lecture in material physics, in which the modern computational group theory and the electronic structure calculation are in collaboration.

This book provides an introduction to many-body methods for applications in quantum chemistry.

This book reports on topics at the interface between manufacturing, mechanical and chemical engineering.

This book offers an introduction to photochemistry for students with a minimal background in physical chemistry and molecular quantum mechanics.

This book is intended to help advanced undergraduate, graduate, and postdoctoral students in their daily work by o?

This book treats Modelling of CFD problems, Numerical tools for PDE, and Scientific Computing and Systems of ODE for Epidemiology, topics that are closely related to the scientific activities and interests of Prof.

This book offers a clearly written and highly accessible account of two different aspects of carbohydrate chemistry.

On-surface synthesis is appearing as an extremely promising strategy to create organic nanoarchitectures with atomic precision.

This book covers basic and advanced aspects in the field of Topological Matter.

This edited, multi-author volume contains selected, peer-reviewed contributions based on the presentations given at the 21th International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXI), held in Vancouver, Canada, in July 2016.

This textbook extends from the basics of femtosecond physics all the way to some of the latest developments in the field.

This book presents a collection of invited research and review contributions on recent advances in (mainly) theoretical condensed matter physics, theoretical chemistry, and theoretical physics.

This introduction to quantum mechanics is intended for undergraduate students of physics, chemistry, and engineering with some previous exposure to quantum ideas.

This book presents the state-of-the-art in supercomputer simulation.

This book provides state-of-the-art computational approaches for accelerating materials discovery, synthesis, and processing using thermodynamics and kinetics.

This brief explains in detail fundamental concepts in acoustic cavitation and bubble dynamics, and describes derivations of the fundamental equations of bubble dynamics in order to support those readers just beginning research in this field.

This book presents recent research on Advanced Computing in Industrial Mathematics, which is one of the most prominent interdisciplinary areas, bringing together mathematics, computer science, scientific computations, engineering, physics, chemistry, medicine, etc.

Metallic quantum clusters belonging to intermediate size regime between two and few hundred of atoms, represent unique building blocks of new materials.

This volume presents new methodologies and rationalizes existing methods that are used in the design of multi-shell polyhedral clusters.

This graduate textbook, written by experienced lecturers, features the study and computation of efficient reactive processes.

This textbook presents basic numerical methods and applies them to a large variety of physical models in multiple computer experiments.

This book presents the theory and practical applications of the Master equation approach, which provides a powerful general framework for model building in a variety of disciplines.

This book introduces readers to MesoBioNano (MBN) Explorer - a multi-purpose software package designed to model molecular systems at various levels of size and complexity.

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 book addresses a wide range of topics relating to the properties and behavior of condensed matter under extreme conditions such as intense magnetic and electric fields, high pressures, heat and cold, and mechanical stresses.

This book reviews the most significant developments in quantum methodology applied to a broad variety of problems in chemistry, physics, and biology.

This brief provides an overview of theoretical research in organic ferromagnetic material design using quantum chemical approaches based on molecular orbital theory from primary Huckel to ab initio levels of theory.

This thesis provides a comprehensive description of methods used to compute the vibrational spectra of liquid systems by molecular dynamics simulations.

This book presents recent research on Advanced Computing in Industrial Mathematics, which is one of the most prominent interdisciplinary areas and combines mathematics, computer science, scientific computations, engineering, physics, chemistry, medicine, etc.

This brief explains the theory of the interaction-induced electrical properties of van der Waals complexes.

The field of atomic clusters continues to attract great interest amongst physicists and chemists alike.

This book presents the state-of-the-art in supercomputer simulation.

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.

This book is a collection of problems that are intended to aid students in graduate and undergraduate courses in Classical and Quantum Physics.

This book provides deep insight into the physical quantity known as chemical activity.

This book provides details of the calculation of the interaction between two neutral polarizable atoms or molecules using molecular quantum electrodynamics (QED).

This book reflects on the significant and highly original scientific contributions of Hans Primas.

This volume, written by a highly cited author, presents the history of quantum theory together with open questions and remaining problems in terms of the plausibility of quantum chemistry and physics.

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.

Chemical structure and bonding.

The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding.

Chemical structure and bonding.

The series Structure and Bonding publishes critical Reviews on Topics of Research concerned with chemical structure and bonding.

This book is designed as a practical and intuitive introduction to probability, statistics and random quantities for physicists.

This contributed volume is inspired by the seminal discovery and identification of C60.

This is the third edition of the successful text-reference book that covers computational chemistry.

This book presents two main sets of paper-based analytical systems.

The central subject of this thesis is the theoretical description of ultrafast dynamical processes in molecular systems of chemical interest and their control by laser pulses.

This brief is based on computations performed on unary neutral and charged iron clusters, binary iron clusters, and iron clusters interacting with carbon and oxygen atoms as well as with a number of diatomics and water.