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Book
Density-Functional Methods for Excited States
Authors: --- ---
ISSN: 03401022 ISBN: 3319220802 3319220810 9783319220802 Year: 2016 Volume: 368 Publisher: Cham : Springer International Publishing : Imprint: Springer,

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Abstract

The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students.

Keywords

Quantum Theory --- Surface Properties --- Electrons --- Spectrum Analysis --- Chemistry Techniques, Analytical --- Nuclear Physics --- Elementary Particles --- Physicochemical Phenomena --- Electromagnetic Phenomena --- Physical Phenomena --- Investigative Techniques --- Physics --- Chemical Phenomena --- Phenomena and Processes --- Analytical, Diagnostic and Therapeutic Techniques and Equipment --- Natural Science Disciplines --- Disciplines and Occupations --- Physical & Theoretical Chemistry --- Chemistry --- Physical Sciences & Mathematics --- Fonctionnelles densité --- Chimie des états excités --- Chimie quantique --- Natural Sciences --- Physical Sciences --- Discipline, Natural Science --- Disciplines, Natural Science --- Natural Science --- Natural Science Discipline --- Physical Science --- Science, Natural --- Science, Physical --- Sciences, Natural --- Sciences, Physical --- Chemical Phenomenon --- Chemical Process --- Physical Chemistry Phenomena --- Physical Chemistry Process --- Physicochemical Phenomenon --- Physicochemical Process --- Chemical Concepts --- Chemical Processes --- Physical Chemistry Concepts --- Physical Chemistry Processes --- Physicochemical Concepts --- Physicochemical Processes --- Chemical Concept --- Chemistry Process, Physical --- Chemistry Processes, Physical --- Concept, Chemical --- Concept, Physical Chemistry --- Concept, Physicochemical --- Concepts, Chemical --- Concepts, Physical Chemistry --- Concepts, Physicochemical --- Phenomena, Chemical --- Phenomena, Physical Chemistry --- Phenomena, Physicochemical --- Phenomenon, Chemical --- Phenomenon, Physicochemical --- Physical Chemistry Concept --- Physicochemical Concept --- Process, Chemical --- Process, Physical Chemistry --- Process, Physicochemical --- Processes, Chemical --- Processes, Physical Chemistry --- Processes, Physicochemical --- Physic --- Investigative Technics --- Investigative Technic --- Investigative Technique --- Technic, Investigative --- Technics, Investigative --- Technique, Investigative --- Techniques, Investigative --- Physical Phenomenon --- Physical Process --- Physical Concepts --- Physical Processes --- Concept, Physical --- Concepts, Physical --- Phenomena, Physical --- Phenomenon, Physical --- Physical Concept --- Process, Physical --- Processes, Physical --- Electrical Phenomena --- Electrical Phenomenon --- Electromagnetic Phenomenon --- Electromagnetics --- Electrical Concepts --- Electromagnetic Concepts --- Concept, Electrical --- Concept, Electromagnetic --- Concepts, Electrical --- Concepts, Electromagnetic --- Electrical Concept --- Electromagnetic Concept --- Electromagnetic Phenomenas --- Phenomena, Electrical --- Phenomena, Electromagnetic --- Phenomenon, Electrical --- Phenomenon, Electromagnetic --- Nuclear Physic --- Physic, Nuclear --- Physics, Nuclear --- Baryons --- Fundamental Particles --- Baryon --- Elementary Particle --- Fundamental Particle --- Particle, Elementary --- Particle, Fundamental --- Particles, Elementary --- Particles, Fundamental --- Analytical Chemistry Methods --- Analytical Chemistry Techniques --- Analytical Chemistry Method --- Analytical Chemistry Technique --- Chemistry Method, Analytical --- Chemistry Methods, Analytical --- Chemistry Technique, Analytical --- Method, Analytical Chemistry --- Methods, Analytical Chemistry --- Technique, Analytical Chemistry --- Techniques, Analytical Chemistry --- Analysis, Spectrum --- Spectrometry --- Spectroscopy --- Fast Electrons --- Negatrons --- Positrons --- Electron --- Electron, Fast --- Electrons, Fast --- Fast Electron --- Negatron --- Positron --- Properties, Surface --- Property, Surface --- Surface Property --- Quantum Theories --- Theories, Quantum --- Theory, Quantum --- Chemistry. --- Chemistry, Physical organic. --- Spectroscopy. --- Theoretical and Computational Chemistry. --- Physical Chemistry. --- Spectroscopy/Spectrometry. --- Chemistry, Physical organic --- Chemistry, Organic --- Chemistry, Physical and theoretical --- Spectra --- Spectrochemical analysis --- Spectrochemistry --- Chemistry, Analytic --- Interferometry --- Optics --- Radiation --- Wave-motion, Theory of --- Absorption spectra --- Light --- Spectroscope --- Physical sciences --- Qualitative --- Spectrum analysis. --- Physical organic chemistry. --- Chemistry, Physical and theoretical. --- Physical chemistry. --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry --- Analytical chemistry


Book
New horizons in computational chemistry software
Authors: --- ---
ISBN: 3031076575 3031076583 Year: 2022 Publisher: Cham, Switzerland : Springer,

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Digital
Density-Functional Methods for Excited States
Authors: --- ---
ISBN: 9783319220819 Year: 2016 Publisher: Cham Springer International Publishing

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Abstract

The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students.


Multi
New Horizons in Computational Chemistry Software
Authors: --- ---
ISBN: 9783031076589 9783031076572 9783031076596 9783031076602 Year: 2022 Publisher: Cham Springer International Publishing

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Abstract

This volume presents the current status of software development in the field of computational and theoretical chemistry and gives an overview of the emerging trends. The challenges of maintaining the legacy codes and their adaptation to the rapidly growing hardware capabilities and the new programming environments are surveyed in a series of topical reviews written by the core developers and maintainers of the popular quantum chemistry and molecular dynamics programs. Special emphasis is given to new computational methodologies and practical aspects of their implementation and application in the computational chemistry codes. Modularity of the computational chemistry software is an emerging concept that enables to bypass the development and maintenance bottleneck of the legacy software and to customize the software using the best available computational procedures implemented in the form of self-contained modules. Perspectives on modular design of the computer programs for modeling molecular electronic structure, non-adiabatic dynamics, kinetics, as well as for data visualization are presented by the researchers actively working in the field of software development and application. This volume is of interest to quantum and computational chemists as well as experimental chemists actively using and developing computational software for their research. Chapters "MLatom 2: An Integrative Platform for Atomistic Machine Learning" and "Evolution of the Automatic Rhodopsin Modeling (ARM) Protocol" are available open access under a CC BY 4.0 License via link.springer.com.


Book
New Horizons in Computational Chemistry Software
Authors: --- --- ---
ISBN: 9783031076589 9783031076572 9783031076596 9783031076602 Year: 2022 Publisher: Cham Springer International Publishing :Imprint: Springer

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