Computational chemistry

Experten berichten in diesem Buch über den Einsatz von Desktop-Publishing-Systemen.

Maximilian Scheurer presents a method for modeling excited states in atomistic, heterogeneous environments.

Karl Michael Ziems investigates a meso-mesityl-2,6-Iodine substituted Boron Dipyrromethene (BODIPY) dye regarding its functionality as photosensitizer in a two-component light-driven hydrogen evolution.

Martin Oliver Steinhauser deals with several aspects of multiscale materials modeling and simulation in applied materials research and fundamental science.

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

In this thesis accurate predictions for the spectroscopic parameters of l-C3H+ and C4 are made from state-of-the-art electronic structure calculations.

Bernhard F.

Bettina Basel presents experimental conditions which allow to extract the three-spin contribution precisely from experimental multi-spin double electron-electron resonance (DEER) signals.

Das Buch wendet sich an alle, die Interesse an dem immer wichtiger werdenden Gebiet der Schadstoffausbreitung in der Umwelt haben.

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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.

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 highly comprehensive handbook provides a substantial advance in the computation of elementary and special functions of mathematics, extending the function coverage of major programming languages well beyond their international standards, including full support for decimal floating-point arithmetic.

This book explains the usage and application of Molecular Quantum Dynamics, the methodology where both the electrons and the nuclei in a molecule are treated with quantum mechanical calculations.

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

This book will help future scientists to become more intelligent users of computing technology in their practice of science.

The central subject of this thesis is the theoretical description of ultrafast dynamical processes in molecular systems of chemical interest and their control by laser pulses.

This thesis offers readers a comprehensive introduction to amyloid proteins and the computational methods used with them.

This proceedings presents recent practical applications of Computational Biology and Bioinformatics.

As in the previous volume on the topic, the authors close the gap between abstract mathematical approaches, such as applied methods of modern algebra and analysis, fundamental and computational mechanics, nonautonomous and stochastic dynamical systems, on the one hand and practical applications in nonlinear mechanics, optimization, decision making theory and control theory on the other.

This thesis addresses the coordination chemistry and reactivity of copper and gold complexes with a focus on the elucidation of (i) the metal-mediated activation of s-bonds and (ii) the migratory insertion reaction.

Tingyue Gu's second edition provides a comprehensive set of nonlinear multicomponent liquid chromatography (LC) models for various forms of LC, such as adsorption, size exclusion, ion-exchange, reversed-phase, affinity, isocratic/gradient elution and axial/radial flow LC.

This book offers a comprehensive coverage of process simulation and flowsheeting, useful for undergraduate students of Chemical Engineering and Process Engineering as theoretical and practical support in Process Design, Process Simulation, Process Engineering, Plant Design, and Process Control courses.

Li-Co-Mn-Ni oxides have been of extreme interest as potential positive electrode materials for next generation Li-ion batteries.

The basics of computer algebra and the language of Mathematica are described in this textbook, leading towards an understanding of Mathematica that allows the reader to solve problems in physics, mathematics, and chemistry.

An accurate description of current scientific developments in the field of bioinformatics and computational implementation is presented by research of the BioSapiens Network of Excellence.

Covering a wide-ranging facet of a "e;gold-standard"e; targeted mass spectrometry (MS) method for the consistent detection and accurate quantification of preselected proteins in complex biological matrices, Selected Reaction Monitoring Mass Spectrometry (SRM-MS) in Proteomics: A Comprehensive View describes:The knowledge-based development of highly efficient SRM methodology including assay workflow, selection of proteins, peptides, transitions and its validation, and quality assessmentAvailable bioinformatic tools - for both pre-acquisition method development and post-MS acquisition data analysis and data repositoriesVarious relative and absolute quantification techniquesSRM-MS' widespread applications in biomarker development and in clinical studies, as well as in the analysis of various posttranslational modifications (PTMs)Current challenges and contemporary trends to overcome those difficulties In addition,it features the historical development of modern-day mass spectrometry with its vivid applications and also covers basic MS instrumentation, ionization techniques, and various proteomics approaches.

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 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.

Covering a wide-ranging facet of a "e;gold-standard"e; targeted mass spectrometry (MS) method for the consistent detection and accurate quantification of preselected proteins in complex biological matrices, Selected Reaction Monitoring Mass Spectrometry (SRM-MS) in Proteomics: A Comprehensive View describes:The knowledge-based development of highly efficient SRM methodology including assay workflow, selection of proteins, peptides, transitions and its validation, and quality assessmentAvailable bioinformatic tools - for both pre-acquisition method development and post-MS acquisition data analysis and data repositoriesVarious relative and absolute quantification techniquesSRM-MS' widespread applications in biomarker development and in clinical studies, as well as in the analysis of various posttranslational modifications (PTMs)Current challenges and contemporary trends to overcome those difficulties In addition,it features the historical development of modern-day mass spectrometry with its vivid applications and also covers basic MS instrumentation, ionization techniques, and various proteomics approaches.

This book explores how structure impacts the dynamics of organic molecules in an extensive and impressive range of femtosecond time-resolved experiments that are combined with state-of-the-art theoretical approaches.

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.

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

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.

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.

The cost of drug development is increasing, and investment returns are decreasing.

The cost of drug development is increasing, and investment returns are decreasing.

Over the past decade, great strides have been taken in developing methodologies that can treat more and more complex nano- and nano-bio systems embedded in complex environments.

Over the past decade, great strides have been taken in developing methodologies that can treat more and more complex nano- and nano-bio systems embedded in complex environments.

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