Progress in Theoretical Organic Chemistry, Volume I: Theory and Practice of MO Calculations on Organic Molecules covers the theories, models, and applications of MO calculations.
The use of electrochemical techniques by chemists, particularly those who regard themselves as "e;inorganic"e; coordination chemists, has undergone a very rapid growth in the last 15-20 years.
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.
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.
Computational molecular and materials modeling has emerged to deliver solid technological impacts in the chemical, pharmaceutical, and materials industries.
When, forty years ago, as a student of Charles Coulson in Oxford I began work in theoretical chemistry, I was provided with a Brunsviga calculator-a small mechanical device with a handle for propulsion, metal levers for setting the numbers, and a bell that rang to indicate overflow.
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 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.
"e;Molecular Materials with Specific Interactions: Modeling and Design"e; 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 properties and putting into practice rational design of new materials.
Frontiers in Computational Chemistry, originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process.
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.
Frontiers in Computational Chemistry, originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process.
This book is intended to provide a course of infrared spectroscopy for quantitative analysis, covering both bulk matter and surface/interface analyses.
This second edition provides new and updated methods and techniques for identification of drug target, binding sites prediction, high- throughput virtual screening, lead discovery and optimization, conformational sampling, prediction of pharmacokinetic properties using computer-based methodologies.
A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements covers the most recent progress in the development of a new generation of density functional theory (DFT) for accurate descriptions of thermochemistry, thermochemical kinetics, and nonbonded interactions of main group molecules.
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.
Frontiers in Computational Chemistry, originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process.
This book highlights major problems in the statistical analysis of compositions that have been known for over a century, as well as the corresponding solutions that have been put forward by specialists over the past 30 years.
The first edition of this ground breaking reference work was the most comprehensive reference source available about the key aspects of the satellite applications field.
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 builds bridges between two yet separated branches of theoretical and mathematical chemistry: Chemical Graph Theory and Electronic Structure Calculations.
The Chemisorptive Bond: Basic Concepts describes the basic concepts of the chemisorptive bond on solid surfaces from the simple analogies with ordinary chemical bonds to the quantum-mechanical approaches.
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 provides basic and practical techniques of parallel computing and related methods of numerical analysis for researchers who conduct numerical calculation and simulation.
This manual is meant to be one of the first steps in the renaissance of the Beilstein Handbook of Organic Chemistry and its computer-readable counterparts, the Beilstein Databases of factual and structural data.
The role of stereochemistry to elucidate reaction patterns and physico-chemical properties in topical subjects ranging from inorganic to organic chemistry are treated in the fifth and final volume of this series.
Jennifer Marx untersucht die aktiven Zentren der R2-Proteine aus Escherichia coli, Saccharopolyspora erythraea und Geobacillus kaustophilus und diskutiert die spektroskopischen Unterschiede der Ia, Ic und der R2-artigen Gruppe der Ribonukleotidreduktasen.
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.
This book builds bridges between two yet separated branches of theoretical and mathematical chemistry: Chemical Graph Theory and Electronic Structure Calculations.
