Challenges and Advances in Computational Chemistry and Physics – serie
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79 produkter
Computational studies of RNA and DNA
Inbunden, 2006
2188 kr
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Computational Studies of RNA and DNA includes, in an integrated way, modern computational studies of nucleic acids, ranging from advanced electronic structure quantum chemical calculations through explicit solvent molecular dynamics (MD) simulations up to mesoscopic modelling, with the main focus …
Non-Linear Optical Properties of Matter
From molecules to condensed phases
Av Manthos G. Papadopoulos, Andrzej J. Sadlej m. fl.
Inbunden, 2006
2188 kr
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Non-Linear Optical Properties of Matter: From Molecules to Condensed Phases attempts to draw together both theory and application in this field. As such it will be of interest to both experimentalists and theoreticians alike. Divided into two parts, Part 1 is concerned with the theory and computing …
Hydrogen Bonding - New Insights
Inbunden, 2006
3279 kr
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Hydrogen Bonding – New Insights is an extensive text which takes numerous examples from experimental studies and uses these to illustrate theoretical investigations to allow a greater understanding of hydrogen bonding phenomenon. The most important topics in recent studies are considered including: …
Molecular Materials with Specific Interactions - Modeling and Design
Inbunden, 2007
1643 kr
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"Molecular Materials with Specific Interactions: Modeling and Design" has a very interdisciplinary character and is intended to provide basic information as well as the details of theory and examples of its application to experimentalists and theoreticians interested in modeling molecular …
Radiation Induced Molecular Phenomena in Nucleic Acids
A Comprehensive Theoretical and Experimental Analysis
Av Manoj Shukla, Jerzy Leszczynski
Inbunden, 2008
3279 kr
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Comprehensive theoretical and experimental analysis of UV-radiation and low energy electron induced phenomena in nucleic acid bases (NABs) and base assemblies are presented in this book. NABs are highly photostable; the absorbed energy is dissipated in the form of ultrafast nonradiative decay. This …
Recent Advances in QSAR Studies
Methods and Applications
Av Tomasz Puzyn, Jerzy Leszczynski m. fl.
Inbunden, 2009
2187 kr
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Since the inception of this volume, the world's nancial climate has radically changed. Theemphasishasshiftedfromboomingeconomiesandeconomicgrowth totherealityofrecessionanddiminishingoutlook. Witheconomicdownturncomes opportunity,inallareasofchemistryfromresearchanddevelopmentthroughto …
Trends in Computational Nanomechanics
Transcending Length and Time Scales
Inbunden, 2009
3277 kr
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Trends in Computational Nanomechanics reviews recent advances in analytical and computational modeling frameworks to describe the mechanics of materials on scales ranging from the atomistic, through the microstructure or transitional, and up to the continuum. The book presents new approaches in the …
Multi-scale Quantum Models for Biocatalysis
Modern Techniques and Applications
Av Darrin M. York, Tai-Sung Lee
Inbunden, 2009
3277 kr
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“Multi-scale Quantum Models for Biocatalysis” explores various molecular modelling techniques and their applications in providing an understanding of the detailed mechanisms at play during biocatalysis in enzyme and ribozyme systems. These areas are reviewed by an international team of experts in …
Relativistic Methods for Chemists
Av Maria Barysz, Yasuyuki Ishikawa
Inbunden, 2010
3277 kr
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“Relativistic Methods for Chemists”, written by a highly qualified team of authors, is targeted at both experimentalists and theoreticians interested in the area of relativistic effects in atomic and molecular systems and processes and in their consequences for the interpretation of the heavy …
Molecular Spectroscopy—Experiment and Theory
From Molecules to Functional Materials
Av Andrzej Koleżyński, Magdalena Król
Inbunden, 2018
1861 kr
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This book reviews various aspects of molecular spectroscopy and its application in materials science, chemistry, physics, medicine, the arts and the earth sciences. Written by an international group of recognized experts, it examines how complementary applications of diverse spectroscopic methods …
Structural Bioinformatics: Applications in Preclinical Drug Discovery Process
Inbunden, 2019
1970 kr
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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. Written by internationally recognized researchers, this edited book discusses how the application of the …
Computational Approaches for Chemistry Under Extreme Conditions
Av Nir Goldman
Inbunden, 2019
1425 kr
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This book presents recently developed computational approaches for the study of reactive materials under extreme physical and thermodynamic conditions. It delves into cutting edge developments in simulation methods for reactive materials, including quantum calculations spanning nanometer length …
Transition Metals in Coordination Environments
Computational Chemistry and Catalysis Viewpoints
Av Ewa Broclawik, Tomasz Borowski m. fl.
Inbunden, 2019
1643 kr
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This book focuses on the electronic properties of transition metals in coordination environments. These properties are responsible for the unique and intricate activity of transition metal sites in bio- and inorganic catalysis, but also pose challenges for both theoretical and experimental studies. …
Molecular Spectroscopy—Experiment and Theory
From Molecules to Functional Materials
Av Andrzej Koleżyński, Magdalena Król
Häftad, 2019
1316 kr
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This book reviews various aspects of molecular spectroscopy and its application in materials science, chemistry, physics, medicine, the arts and the earth sciences. Written by an international group of recognized experts, it examines how complementary applications of diverse spectroscopic methods …
Advances in Computational Toxicology
Methodologies and Applications in Regulatory Science
Av Huixiao Hong
Inbunden, 2019
1917 kr
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This book provides a comprehensive review of both traditional and cutting-edge methodologies that are currently used in computational toxicology and specifically features its application in regulatory decision making. The authors from various government agencies such as FDA, NCATS and NIEHS …
Advances in Computational Toxicology
Methodologies and Applications in Regulatory Science
Av Huixiao Hong
Häftad, 2020
1917 kr
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This book provides a comprehensive review of both traditional and cutting-edge methodologies that are currently used in computational toxicology and specifically features its application in regulatory decision making. The authors from various government agencies such as FDA, NCATS and NIEHS …
QM/MM Studies of Light-responsive Biological Systems
Av Tadeusz Andruniów, Massimo Olivucci
Inbunden, 2020
1098 kr
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This book, a consecutive contribution to the series Challenges and Advances in Computational Chemistry and Physics, focuses on understanding the photoinduced processes in biological systems. Understanding and fine control of light fate in molecules is vital for the progress of society and …
QM/MM Studies of Light-responsive Biological Systems
Av Tadeusz Andruniów, Massimo Olivucci
Häftad, 2021
1098 kr
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This book, a consecutive contribution to the series Challenges and Advances in Computational Chemistry and Physics, focuses on understanding the photoinduced processes in biological systems. Understanding and fine control of light fate in molecules is vital for the progress of society and …
Development of Solar Cells
Theory and Experiment
Av Juganta K. Roy, Supratik Kar m. fl.
Inbunden, 2021
1970 kr
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This book presents a comprehensive overview of the fundamental concept, design, working protocols, and diverse photo-chemicals aspects of different solar cell systems with promising prospects, using computational and experimental techniques. It presents and demonstrates the art of designing and …
Development of Solar Cells
Theory and Experiment
Av Juganta K. Roy, Supratik Kar m. fl.
Häftad, 2022
1970 kr
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This book presents a comprehensive overview of the fundamental concept, design, working protocols, and diverse photo-chemicals aspects of different solar cell systems with promising prospects, using computational and experimental techniques. It presents and demonstrates the art of designing and …
QSPR/QSAR Analysis Using SMILES and Quasi-SMILES
Av Alla P. Toropova, Andrey A. Toropov
Inbunden, 2023
1970 kr
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This contributed volume overviews recently presented approaches for carrying out QSPR/QSAR analysis by using a simplifying molecular input-line entry system (SMILES) to represent the molecular structure. In contrast to traditional SMILES, quasi-SMILES is a sequence of special symbols-codes that …
QSPR/QSAR Analysis Using SMILES and Quasi-SMILES
Av Alla P. Toropova, Andrey A. Toropov
Häftad, 2024
1970 kr
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This contributed volume overviews recently presented approaches for carrying out QSPR/QSAR analysis by using a simplifying molecular input-line entry system (SMILES) to represent the molecular structure. In contrast to traditional SMILES, quasi-SMILES is a sequence of special symbols-codes that …
Computational Modelling of Molecular Nanomagnets
Inbunden, 2023
2188 kr
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This book summarizes the state-of-the-art advances in the area of computational modelling of molecule-based magnets. Nowadays, various computational tools based on DFT, ab initio methods and other techniques are gaining attention in molecular nanomagnets and are successfully used to solve several …
Computational Modelling of Molecular Nanomagnets
Häftad, 2024
2188 kr
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This book summarizes the state-of-the-art advances in the area of computational modelling of molecule-based magnets. Nowadays, various computational tools based on DFT, ab initio methods and other techniques are gaining attention in molecular nanomagnets and are successfully used to solve several …
Current Trends in Computational Modeling for Drug Discovery
Av Supratik Kar, Jerzy Leszczynski
Inbunden, 2023
2733 kr
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This contributed volume offers a comprehensive discussion on how to design and discover pharmaceuticals using computational modeling techniques. The different chapters deal with the classical and most advanced techniques, theories, protocols, databases, and tools employed in computer-aided drug …
Current Trends in Computational Modeling for Drug Discovery
Av Supratik Kar, Jerzy Leszczynski
Häftad, 2024
2815 kr
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This contributed volume offers a comprehensive discussion on how to design and discover pharmaceuticals using computational modeling techniques. The different chapters deal with the classical and most advanced techniques, theories, protocols, databases, and tools employed in computer-aided drug …
Machine Learning in Molecular Sciences
Av Chen Qu, Hanchao Liu
Inbunden, 2023
2406 kr
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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 presents recent machine learning applications in the broad research field of molecular …
Machine Learning in Molecular Sciences
Av Chen Qu, Hanchao Liu
Häftad, 2024
2406 kr
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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 presents recent machine learning applications in the broad research field of molecular …
Emerging Materials and Environment
Av Manoj Shukla, Elizabeth Ferguson m. fl.
Inbunden, 2023
1970 kr
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This contributed volume presents chapters integrating experimental and computational advances in materials research and discusses how the potential release of emerging materials would impact the environment. With increasing populations, there is a growing pressure on resources and the environment …
Emerging Materials and Environment
Av Manoj Shukla, Elizabeth Ferguson m. fl.
Häftad, 2024
1970 kr
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This contributed volume presents chapters integrating experimental and computational advances in materials research and discusses how the potential release of emerging materials would impact the environment. With increasing populations, there is a growing pressure on resources and the environment …
