Principles and Methods for Accelerated Catalyst Design and Testing (NATO Science Series II, #69)
High throughput experimentation has met great success in drug design but it has, so far, been scarcely used in the field ofcatalysis. We present in this book the outcome of a NATO ASI meeting that was held in Vilamoura, Portugal, between July 15 and 28, 2001, with the objective of delineating and consolidating the principles and methods underpinning accelerated catalyst design, evaluation, and development. There is a need to make the underlying principles of this new methodology more widely unde...
Semiclassical Molecular Dynamics Simulation Method
by Hiroki Nakamura, Yoshiaki Teranishi, and Shinkoh Nanbu
Various quantum mechanical effects such as nonadiabatic transition, tunneling, and interference phenomena play crucial roles in chemical and biological systems. Semiclassical molecular dynamics is an attempt to properly treat these effects in computational simulations, and this book presents and explains how this may be achieved with the use of new methods and theoretical frameworks developed by the authors. This semiclassical approach could provide a powerful step forward to tackle and clarify...
Astrochemistry at High Resolution (Faraday Discussions)
There is much speculation about the chemistry occurring in astronomical environments, but without observation of such environments, speculation is without foundation. Observational astrochemistry is the foundation on which astrochemistry is built. It offers us a window into a world that would otherwise be beyond our reach. Chemical spectroscopy helps identify chemical species and probe their environments; gas-phase, surface, solid-state and photochemically-induced chemical processes drive the ev...
Computational Strong-Field Quantum Dynamics (De Gruyter Textbook)
This graduate textbook introduces the com-putational techniques to study ultra-fast quantum dynamics of matter exposed to strong laser fields. Coverage includes methods to propagate wavefunctions according to the time dependent Schrödinger, Klein-Gordon or Dirac equation, the calculation of typical observables, time-dependent density functional theory, multi configurational time-dependent Hartree-Fock, time-dependent configuration interaction singles, the strong-field approximation, and the micr...
Bioinformatics of the Brain
The brain consisting of billions of neurons is probably the most complex and mysterious organ of the body. Understanding the functioning of the brain in its health and disease states has baffled the researchers working in this area for many years. The diversity of brain diseases and disorders makes the analysis of brain functions an even more challenging area of research. In vitro and in vivo studies regarding the brain may be laborious, however, bioinformatics using in silico approaches may tak...
Reviews in Computational Chemistry, Volume 31 (Reviews in Computational Chemistry)
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-Boltzm...
A comprehensive and clearly structured overview of this hot global issue, covering the complete nuclear fuel cycle: manufacturing, reprocessing, and waste management. It discusses in detail the latest research, including the developments toward increasingly sustainable options and the separation processes needed for the circular use of nuclear power. The result is a valuable resource for nuclear scientists -- chemists, physicists, and engineers -- already working in or entering the field, both...
Theoretical and Computational Chemistry Aspects
Based on "The Virtual Conference on Chemistry and its Applications (VCCA-2020) – Research and Innovations in Chemical Sciences: Paving the Way Forward" held in August 2020 and organized by the Computational Chemistry Group of the University of Mauritius. The chapters reflect a wide range of fundamental and applied research in the chemical sciences and interdisciplinary subjects.
Molecular Dissection of Antiangiogenic Phytochemicals Book
by Sambhavi B
Diatomic Molecules: Results of Ab Initio Calculations provides the results obtained from quantum-mechanical calculations on the electronic structure of diatomic molecules. This six-chapter text also discusses the related concepts of ab initio calculation methods. This book considers first the primary methods used in the computation of molecular wave functions and of related properties. This topic is followed by discussions on the linear combination of atomic orbital and linear combination of mi...
Notebook - Chemical Structures Theme (Nerdy Notebooks)
by Sonya Writes
Ion-Atom Collisions
The few-body problem (FBP), the essence of which is the Schroedinger equation is not solvable for more than two interacting particles. Atomic collisions are ideally suited to study the FBP because the underlying force is essentially understood and because simple systems can be studied for which kinematically complete experiments are feasible. The book would cover various experimental and theoretical approaches in atomic collision research.
Selected Solution Manual for Principles of Chemistry
by Nivaldo J. Tro and Kathleen Thrush Shaginaw
The selected solution manual for students contains complete, step-by-step solutions to selected odd-numbered end-of-chapter problems.
Graph Paper Hexagon Composition Notebook (Hexagonal Graph Paper Notebooks, #7)
by S. Gardner
Atomistic Simulations of Glasses – Fundamentals and Applications
by Jincheng Du and Alastair Cormack
This book is the first introduction/reference to the computer simulation of glass materials, which are growing in their applications such as telephone technology, construction materials, aerospace materials and more. Written by the leading experts and active practitioners from across the world, this book provides a comprehensive review of the fundamentals and practical applications of atomistic simulations of inorganic glasses. After providing a concise overview of both classical and first princ...
Pharmaceutical Applications
Based on "The Virtual Conference on Chemistry and its Applications (VCCA-2020) - Research and Innovations in Chemical Sciences: Paving the Way Forward" held in August 2020 and organized by the Computational Chemistry Group of the University of Mauritius. The chapters reflect a wide range of fundamental and applied research in the chemical sciences and interdisciplinary subjects.
Modified Mastering Chemistry with Pearson Etext -- Access Card -- For Chemistry
by Nivaldo Tro