Computational chemistry

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.

The Springer Handbook of Chem- and Bioinformatics provides an introduction as well as a detailed description of the application of various techniques used in chemo- and bioinformatics.

The Springer Handbook of Chem- and Bioinformatics provides an introduction as well as a detailed description of the application of various techniques used in chemo- and bioinformatics.

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.

Meshfree methods are a modern alternative to classical mesh-based discretization techniques such as finite differences or finite element methods.

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.

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.

This book provides unique introduction for experimentalists to theoretically calculate vibrational (IR, Raman, SFG) spectra of molecules in liquid and solid phases.

This book provides unique introduction for experimentalists to theoretically calculate vibrational (IR, Raman, SFG) spectra of molecules in liquid and solid phases.

Electric-field-mediated chemistry is an emerging topic that is rapidly growing and fanning out in many directions.

This contributed volume explores the integration of machine learning and cheminformatics within materials science, focusing on predictive modeling techniques.

This contributed volume explores the integration of machine learning and cheminformatics within materials science, focusing on predictive modeling techniques.

This book describes the state-of-the-art of chemoinformatics, bioinformatics, materials informatics and measurement/metrology informatics to develop drugs with desired activity or physicochemical properties and to optimize the functionality, efficacy, safety and quality of the compounds for drugs.

This book describes the state-of-the-art of chemoinformatics, bioinformatics, materials informatics and measurement/metrology informatics to develop drugs with desired activity or physicochemical properties and to optimize the functionality, efficacy, safety and quality of the compounds for drugs.

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.

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.

This brief offers an introduction to the fascinating new field of quantitative read-across structure-activity relationships (q-RASAR) as a cheminformatics modeling approach in the background of quantitative structure-activity relationships (QSAR) and read-across (RA) as data gap-filling methods.

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 brief offers an introduction to the fascinating new field of quantitative read-across structure-activity relationships (q-RASAR) as a cheminformatics modeling approach in the background of quantitative structure-activity relationships (QSAR) and read-across (RA) as data gap-filling methods.

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.

Comprehensive Computational Chemistry stands as an authoritative publication, comprising over 150 chapters that encompass the entire spectrum of the field.

This book outlines past and new developments in molecular response theory in terms of static and dynamic-induced current densities and showcases an important step forward in the field of molecular density functions and their topological analysis.

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.

The book provides a unique analysis of current air pollution in Germany by correlating results from chemical transport modelling and accumulation monitoring by moss.

This book begins by providing a simplified version of the computational quantum chemistry sufficient to calculate the wavefunctions that are the basic input of NG-QTAIM.

This book covers the design and development of glucocorticoid receptor modulators (GRM) from cortisol to antibody-drug conjugate payloads over the last 70 years.

This book covers the design and development of glucocorticoid receptor modulators (GRM) from cortisol to antibody-drug conjugate payloads over the last 70 years.

This book highlights various aspects of geochemical and geological processes.

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.

This book begins by providing a simplified version of the computational quantum chemistry sufficient to calculate the wavefunctions that are the basic input of NG-QTAIM.

This Brief highlights different approaches used to create stable cellulase and its use in different fields.

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.

This book highlights various aspects of geochemical and geological processes.

The book provides a unique analysis of current air pollution in Germany by correlating results from chemical transport modelling and accumulation monitoring by moss.

Das Anliegen dieses Werkes unterscheidet sich von vielen anderen dadurch, daß die Informationstechnik nicht aus der Sicht der materiell-energetischen Realisierung, also nicht unter dem Aspekt der zur Verfügung stehenden physikalischen Effekte und der dabei auftretenden technischen Probleme behandelt wird.

The purpose of the Catalogue of Artificial Intelligence Techniques is to promote interaction between members of the AI community.

This book provides a basis by which instruments and transducers can be selected, assembled and integrated with a computer to measure and control physical processes in an accurate and predictable manner.