This book presents an authoritative and in-depth treatment of potential energy landscape theory, a powerful analytical approach to describing the atomic and molecular interactions in condensed-matter phenomena.
An overview of recent developments in high performance computing and simulation, with special emphasis on the industrial relevance of the presented results and methods.
This contributed volume focuses on computational methods and strategies employed in drug design, specifically targeting protein-protein interactions (PPIs).
Handbook of Electronic Structure Theory: Methods and Applications provides a much-needed learning resource that collects and demonstrates the various key methods involved in electronic structure theory, the feasibility and reliability of electronic structure calculations, and their applications using computational chemistry.
This contributed volume focuses on computational methods and strategies employed in drug design, specifically targeting protein-protein interactions (PPIs).
IMPROVE stands for "e;Information Technology Support for Collaborative and Distributed Design Processes in Chemical Engineering"e; and is a large joint project of research institutions at RWTH Aachen University.
The study of the genetic basis for evolution has flourished in this century, as well as our understanding of the evolvability and programmability of biological systems.
Mechanism of charge transport in organic solids has been an issue of intensive interests and debates for over 50 years, not only because of the applications in printing electronics, but also because of the great challenges in understanding the electronic processes in complex systems.
Mohamed Medhat Gaber "e;It is not my aim to surprise or shock you - but the simplest way I can summarise is to say that there are now in the world machines that think, that learn and that create.
Protein engineering endeavors to design new peptides and proteins or to change the structural and/or functional characteristics of existing ones for specific purposes, opening the way for the development of new drugs.
Computational chemistry and molecular modeling is a fast emerging area which is used for the modeling and simulation of small chemical and biological systems in order to understand and predict their behavior at the molecular level.
Computational Chemistry for Experimentalists: A Nonspecialist's Guide to Practical and Predictive Simulations empowers chemists-especially those at emerging institutions or in small and medium enterprises-by transforming foundational chemical concepts into practical computational skills.
High-Performance Computers (HPC) have initiated a revolutionary develop- ment in research and technology since many complex and challenging prob- lems in this area can only be solved by HPC and a network in modeling, algo- rithms and software.
This book offers readers an accessible introduction to the world of multivariate statistics in the life sciences, providing a comprehensive description of the general data analysis paradigm, from exploratory analysis (principal component analysis, self-organizing maps and clustering) to modeling (classification, regression) and validation (including variable selection).
This book offers readers an accessible introduction to the world of multivariate statistics in the life sciences, providing a comprehensive description of the general data analysis paradigm, from exploratory analysis (principal component analysis, self-organizing maps and clustering) to modeling (classification, regression) and validation (including variable selection).
This book provides a comprehensive overview of the latest applications of laser-induced breakdown spectroscopy (LIBS) in the environmental and forensic sciences along with chemometric methods.
Theoretical and Physical Chemistry of Triel Bonding: Properties, Mechanisms, and Catalysis explores triel and their compounds, providing a detailed analysis of their molecular and electronic structures, areas often disputed and controversial.
This book provides a comprehensive overview of the latest applications of laser-induced breakdown spectroscopy (LIBS) in the environmental and forensic sciences along with chemometric methods.
This brief introduces the readers of predictive cheminformatics to the concept of cliffs in the structure-activity landscape, which may greatly affect the data set modelability and the quality of predictions, hence generating disappointment from the performance of Quantitative Structure-Activity Relationship (QSAR) models.
This brief introduces the readers of predictive cheminformatics to the concept of cliffs in the structure-activity landscape, which may greatly affect the data set modelability and the quality of predictions, hence generating disappointment from the performance of Quantitative Structure-Activity Relationship (QSAR) models.
With this second issue of "e;High Performance Computing on Vector Systems ~ Proceedings of the High Performance Computing Center Stuttgart"e; we con- tinue our publication of most recent results in high performance computing and innovative architecture.
InMarch2005about40scientistsfromEurope,JapanandtheUScametogether the second time to discuss ways to achieve sustained performance on superc- puters in the range of Tera?
This volume of High Performance Computing in Science and Engineering is fully dedicated to the final report of KONWIHR, the Bavarian Competence Network for Technical and Scientific High Performance Computing.
This volume contains peer-reviewed contributions based on talks presented at the 26th International Workshop on Quantum Systems in Chemistry, Physics, and Biology held in Jaipur, India, in October 2023.
This volume contains peer-reviewed contributions based on talks presented at the 26th International Workshop on Quantum Systems in Chemistry, Physics, and Biology held in Jaipur, India, in October 2023.
This book provides a comprehensive overview of the current density-functional theory (DFT) for electrons in atoms and molecules, as well as a detailed review of the new formalism of the DFT.
