Computational chemistry

Matrix metalloproteinases (MMPs) have been established as promising biomolecular targets for novel drug design and discovery against numerous major disease conditions including various cancers, cardiovascular, neurodegenerative, inflammatory diseases, and more.

The book builds on the analogy between social groups and assemblies of molecules to introduce the concepts of statistical mechanics, machine learning and data science.

Over the last decade, there has been a significant shift from traditional mechanistic and empirical modelling into statistical and data-driven modelling for applications in reaction engineering.

Matrix metalloproteinases (MMPs) have been established as promising biomolecular targets for novel drug design and discovery against numerous major disease conditions including various cancers, cardiovascular, neurodegenerative, inflammatory diseases, and more.

Over the last decade, there has been a significant shift from traditional mechanistic and empirical modelling into statistical and data-driven modelling for applications in reaction engineering.

The book builds on the analogy between social groups and assemblies of molecules to introduce the concepts of statistical mechanics, machine learning and data science.

Superhalogens and Superalkalis is a comprehensive volume designed as the go-to resource on the exciting and evolving topics of these special classes of atomic clusters and the acid salt that results from their interactions.

Superhalogens and Superalkalis is a comprehensive volume designed as the go-to resource on the exciting and evolving topics of these special classes of atomic clusters and the acid salt that results from their interactions.

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.

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 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.

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.

This book summarizes the state-of-the-art advances in the area of computational modelling of molecule-based magnets.

Written chemical formulas, such as C2H6O, can tell us the constituent atoms a molecule contains but they cannot differentiate between the possible geometrical arrangements (isomers) of these models.

Written chemical formulas, such as C2H6O, can tell us the constituent atoms a molecule contains but they cannot differentiate between the possible geometrical arrangements (isomers) of these models.

Intercalation Chemistry introduces the specialist reader to the breadth of intercalation chemistry and the newcomer to the diverse research opportunities and challenges available in synthetic and reaction chemistry and also in the controlled modification of physical properties.

This detailed book collects modern and established computer-based methods aimed at addressing the drug discovery challenge from disparate perspectives by exploiting information on ligand-protein recognition.

This book provides a detailed description of the modern variational methods available for solving the nuclear motion Schrodinger equation to enable accurate theoretical spectroscopy of polyatomic molecules.

This book provides a detailed description of the modern variational methods available for solving the nuclear motion Schrodinger equation to enable accurate theoretical spectroscopy of polyatomic molecules.

This monograph describes the new quantum theory called the weakest bound electron theory (WBE theory) proposed by Prof.

Superatoms are a growing topic of interest in nanoscience, bringing the physics of electronic structure together with the chemistry of atomically precise clusters.

Superatoms are a growing topic of interest in nanoscience, bringing the physics of electronic structure together with the chemistry of atomically precise clusters.

Is chemistry too difficult to understand?

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.

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.

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.

Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E.

Annual Reports in Computational Chemistry, Volume 15, provides timely and critical reviews of important topics in computational chemistry.

This book presents advanced and practical techniques for performance optimization for highly parallel processing.

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.

This detailed book collects modern and established computer-based methods aimed at addressing the drug discovery challenge from disparate perspectives by exploiting information on ligand-protein recognition.

The advancements in society are intertwined with the advancements in science.

Gas-Particle and Granular Flow Systems: Coupled Numerical Methods and Applications breaks down complexities, details numerical methods (including basic theory, modeling and techniques in programming), and provides researchers with an introduction and starting point to each of the disciplines involved.

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.

Handbook of Powder Technology, Volume 4: Dust Explosions presents the dust explosion problem in general terms and describes how and why dusts explode.

In this reference book, we're going to discuss the alkali metals, the alkaline Earth metals and the transition metals.

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.

Science can be tough but that doesn't mean it can't be made fun for kids to understand.

This monograph covers the most relevant applications of chemometrics in electrochemistry with special emphasis on electroanalytical chemistry.

This book reviews the advances and challenges of structure-based drug design in the preclinical drug discovery process, addressing various diseases, including malaria, tuberculosis and cancer.

This book introduces readers to the basic principles of bioinformatics and the practical application and utilization of computational tools, without assuming any prior background in programming or informatics.

This book explores the application of the open-source software OpenGeoSys (OGS) for hydrological numerical simulations concerning conservative and reactive transport modeling.

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.

Die Theoretische Chemie hat eine zweihundert Jahre alte Tradition in der Chemie.

Daniel Püschner stellt sowohl grundlegende Methoden der Computerchemie als auch heute genutzte moderne Methoden wie Coupled Cluster und die Dichtefunktionaltheorie vor.

This book presents the latest developments in bioinformatics, highlighting the importance of bioinformatics in genomics, transcriptomics, metabolism and cheminformatics analysis, as well as in drug discovery and development.

This book highlights major problems in the statistical analysis of compositions that have been known for over a century, as well as the corresponding solutions that have been put forward by specialists over the past 30 years.

The book presents select proceedings of Global meet on 'Computational Modelling and Simulation, Recent Innovations, Challenges and Perspectives, 2020.

This monograph describes the new quantum theory called the weakest bound electron theory (WBE theory) proposed by Prof.