This book contains peer-reviewed contributions based on talks presented at the 25th International Workshop on Quantum Systems in Chemistry, Physics, and Biology held in Torun, Poland, in June 2022.
Chemical Bonds and Bonds Energy, Second Edition provides information pertinent to the fundamental aspects of contributing bond energy and bond dissociation energy.
Computational molecular and materials modeling has emerged to deliver solid technological impacts in the chemical, pharmaceutical, and materials industries.
This second edition provides new and updated methods and techniques for identification of drug target, binding sites prediction, high- throughput virtual screening, lead discovery and optimization, conformational sampling, prediction of pharmacokinetic properties using computer-based methodologies.
Numerical methods are the mathematical procedures that approximate the solution of complex mathematical problems into much simpler form and which find a wide variety of use while solving complex Physical Chemistry problems.
This book introduces the innovatively advanced crystalline metal oxide catalysts that have multi-catalytic functions on the basis of spatially placed elements in crystal structure.
In this thesis accurate predictions for the spectroscopic parameters of l-C3H+ and C4 are made from state-of-the-art electronic structure calculations.
This book explores fascinating topics at the edge of life, guiding the reader all the way from the relation of life processes to the second law of thermodynamics and the abundance of complex organic compounds in the universe through to the latest advances in synthetic biology and metabolic engineering.
Frontiers in Computational Chemistry, originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process.
'Adsorption Calculations and Modelling' provides readers with practical, useful information about how to make adsorption calculations and formulate models describing adsorption processes.
Physical Chemistry: Concepts and Theory provides a comprehensive overview of physical and theoretical chemistry while focusing on the basic principles that unite the sub-disciplines of the field.
Based on the international workshop GPCRs: From Deorphanisation to Lead Structure Identification, held in Berlin in May 2006, the book highlights the following topics: Structure of GPCRs, Design of GPCR Ligands, GPCR Signalling, Deorphanization and Assay Development.
Increasing emphasis on safety, productivity and quality control has provided an impetus to research on better methodologies for fault diagnosis, modeling, identification, control and optimization ofchemical process systems.
An attempt is made in this book to give scientists a detailed working knowledge of the powerful mathematical tools available to aid in data interpretation, especially when con- fronted with large data sets incorporating many parameters.
Shape detection techniques are an important aspect of computer vision and are used to transform raw image data into the symbolic representations needed for object recognition and location.
This book discusses the effect of the excitation of rotational, vibrational, and electronic degrees of freedom on the basic electrical properties of molecules and, as a consequence, on molecular optical and transport properties together with reactivity.
This fourth volume of Advances in Computer Graphics gathers together a selection of the tutorials presented at the EUROGRAPHICS annual conference in Nice, France, Septem- ber 1988.
This contributed volume explores the integration of machine learning and cheminformatics within materials science, focusing on predictive modeling techniques.
This textbook is designed for students and researchers who are interested in materials and catalysts informatics with little to no prior experience in data science or programming languages.
Chemical modelling covers a wide range of disciplines, and this book is the first stop for any chemist, materials scientist, biochemist, or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling.
Tingyue Gu's second edition provides a comprehensive set of nonlinear multicomponent liquid chromatography (LC) models for various forms of LC, such as adsorption, size exclusion, ion-exchange, reversed-phase, affinity, isocratic/gradient elution and axial/radial flow LC.
Numerical methods are the mathematical procedures that approximate the solution of complex mathematical problems into much simpler form and which find a wide variety of use while solving complex Physical Chemistry problems.
Written by the inventors and leading experts of this new field, the book results from the International Symposium on "e;Atomic Switch: Invention, Practical use and Future Prospects"e; which took place in Tsukuba, Japan on March 27th - 28th, 2017.
This book reviews recent physicochemical and biophysical techniques applied in drug discovery research, and it outlines the latest advances in computational drug design.
Quantum Chemistry Methods for Oncological Drugs provides a comprehensive reference text for student, researchers, and academic staff across disciplines working in the field of Nanobiotechnology, who need to grasp the unique inter-relationship of the physical, chemical, and biological properties of oncological drugs and their interactions.
When, forty years ago, as a student of Charles Coulson in Oxford I began work in theoretical chemistry, I was provided with a Brunsviga calculator-a small mechanical device with a handle for propulsion, metal levers for setting the numbers, and a bell that rang to indicate overflow.
Physical Chemistry: Concepts and Theory provides a comprehensive overview of physical and theoretical chemistry while focusing on the basic principles that unite the sub-disciplines of the field.
Over the past decade, great strides have been taken in developing methodologies that can treat more and more complex nano- and nano-bio systems embedded in complex environments.
Machine learning and artificial intelligence have propelled research across various molecular science disciplines thanks to the rapid progress in computing hardware, algorithms, and data accumulation.
This book gathers original contributions from a selected group of distinguished researchers that are actively working in the theory and practical applications of solvent effects and chemical reactions.
Chemistry shapes and creates the disposition of the world's resources and provides novel substances for the welfare and hazard of our civilisation at an exponential rate.
The book provides a unique analysis of current air pollution in Germany by correlating results from chemical transport modelling and accumulation monitoring by moss.
Frontiers in Computational Chemistry, originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process.
The second edition of Advances in Bioinformatics presents the latest developments in bioinformatics in gene discovery, genome analysis, genomics, transcriptomics, proteomics, metabolomics, metabolic flux analysis, drug discovery, and drug repurposing.
This title is a revision of Experimental Thermodynamics Volume II, published in 1975, reflecting the significant technological developments and new methods introduced into the study of measurement of thermodynamic quantities.
