الصفحة 2
الصفحة 2
Energy dissipation in molecular systems
Energy Dissipation in Molecular Systems analyzes experimental data on the redistribution and dissipation of energy injected into molecular systems by radiation or charged particles. These processes, competing with such practically important relaxation channels as chemical reaction or stimulated emission (laser action), are the primary focus in this monograph. Among other topics, the book treats vibrational redistribution and electronic relaxation in isolated molecules and the effects of inter-molecular interactions (collisions, complex formation, solvent effects) on the relaxation paths. Primary photo-chemical processes (such as isomerization, proton or hydrogen-atom transfer, electron transfer and ionization) are also treated as particular cases of vibrational or electronic relaxation. Only a basic knowledge of quantum mechanics and spectroscopy is assumed and calculations are kept to a strict minimum, making the book more accessible to students.
Electrochemistry of Immobilized Particles and Droplets
Immobilizing particles or droplets on electrodes is a novel and most powerful technique for studying the electrochemical reactions of three-phase systems. It gives access to a wealth of information, ranging from quantitative and phase analysis to thermodynamic and kinetic data of electrode processes. Three-phase electrodes with immobilized droplets provide information on the electrochemistry of redox liquids and of compounds dissolved in inert organic liquids. Such measurements allow the determination of the Gibbs energies of the transfer of cations and anions between immiscible solvents, and thus make it possible to assess the hydrophobicity of ions – a property that is of great importance for pharmaceutical applications, biological studies, and for many fields of chemistry.The monograph gives, for the first time, a comprehensive overview of the results published in more than 300 papers over the last 15 years. The experiments are explained in detail, applications from many different fields are presented, and the theoretical basis of the systems is outlined.
Digital Simulation in Electrochemistry
The book shows how to numerically solve the parabolic partial differential equations (pdes) encountered in electroanalytical chemistry. It does this in a didactic manner, by first introducing the basic equations to be solved and some model systems as text cases, for which solutions exist. Then it treats basic numerical approximation for derivatives and techniques for the numerical solution of ordinary differential equations, from which the more complicated methods for pdes can be derived. The major implicit methods are described in detail, and the handling of homogeneous chemical reactions, including coupled and nonlinear cases, is detailed. More advanced techniques are presented briefly, as well as some commercially available program packages.
Conceptual density functional theory : Towards a new chemical reactivity theory
This two-volume reference book shows how conceptual density functional theory can reconcile empirical observations within silico calculations using density functional theory, molecular orbital theory, and valence bond theory. The ability to predict properties like electronegativity, acidity/basicity, strong covalent and weak intermolecular interactions as well as chemical reactivity makes DFT directly applicable to almost all problems in applied chemistry, from synthetic chemistry to catalyst design and materials characterization.
Computational methods in systems biology ; Vol. 4210 ; International Conference, CMSB 2006, Trento, Italy, October 18-19, 2006, Proceedings
This book constitutes the refereed proceedings of the International Conference on Computational Methods in Systems Biology, CMSB 2006, held in Trento, Italy, in October 2006. The papers present a variety of techniques from computer sciences, such as language design, concurrency theory, software engineering, and formal methods.
Computational methods in systems biology ; International Conference CMSB 2007, Edinburgh, Scotland, September 20-21, 2007, Proceedings
This book presented present a variety of techniques from computer science, such as language design, concurrency theory, software engineering, and formal methods, for biologists, physicists, and mathematicians interested in the systems-level understanding of cellular processes.
Computational methods in systems biology ; 6th International Conference CMSB 2008, Rostock, Germany, October 12-15, 2008. Proceedings
This book constitutes the refereed proceedings of the 6th International Conference on Computational Methods in Systems Biology, CMSB 2008, held in Rostock, Germany, in September 2008.
Chemical Reactor Modeling : Multiphase Reactive Flows
Chemical Reactor Modeling closes the gap between Chemical Reaction Engineering and Fluid Mechanics. It presents the fundamentals of the single-fluid and multi-fluid models for the analysis of single- and multiphase reactive flows in chemical reactors with a chemical reactor engineering rather than mathematical bias.
Chemical Kinetics and Reaction Dynamics
Chemical Kinetics and Reaction Dynamics brings together the major facts and theories relating to the rates with which chemical reactions occur from both the macroscopic and microscopic point of view. This book helps the reader achieve a thorough understanding of the principles of chemical kinetics and includes: *Detailed stereochemical discussions of reaction steps / *Classical theory based calculations of state-to-state rate constants / *A collection of matters on kinetics of various special reactions such as micellar catalysis, phase transfer catalysis, inhibition processes, oscillatory reactions, solid-state reactions, and polymerization reactions at a single source. / The growth of the chemical industry greatly depends on the application of chemical kinetics, catalysts and catalytic processes.
Biology and mechanics of blood flows ; Part I : Biology
Biology and Mechanics of Blood Flows presents the basic knowledge and state-of-the-art techniques necessary to carry out investigations of the cardiovascular system using modeling and simulation. Part I of this two-volume sequence, Biology, addresses the nanoscopic and microscopic scales. The nanoscale corresponds to the scale of biochemical reaction cascades involved in cell adaptation to mechanical stresses among other stimuli. The microscale is the scale of stress-induced tissue remodeling associated with acute or chronic loadings. The cardiovascular system, like any physiological system, has a complicated three-dimensional structure and composition. Its time dependent behavior is regulated, and this complex system has many components.
Bioinformatics drug discovery
Quantitative tools are becoming increasingly important in order to understand complex cascade of signal transduction events, pathways or biochemical reactions. The book showcases how computational techniques and algorithms are applied to biological data analysis, interpretation, and modelling. It covers applications in drug design and discovery, immune systems, phylogenetic analysis and protein structures.
Biochemistry
Biochemistry and the organization of cells -- Water : the solvent for biochemical reactions -- Amino acids and peptides -- The three-dimensional structure of proteins -- Protein purification and characterization techniques -- The behavior of proteins : enzymes -- The behavior of proteins : enzymes, mechanisms, and control -- Lipids and proteins are associated in biological membranes -- Nucleic acids : how structure conveys information -- Biosynthesis of nucleic acids : replication -- Transcription of the genetic code : the biosynthesis of RNA -- Protein synthesis : translation of the genetic message -- Nucleic acid biotechnology techniques -- Viruses, cancer, and immunology -- The importance of energy changes and electron transfer in metabolism -- Carbohydrates -- Glycolysis
Atmospheric Aerosol Properties : Formation, Processes and Impacts
An increasing interest in studies of atmospheric aerosols in the context of their impact on the formation of climate, heterogeneous chemical reactions in the atmosphere affecting in particular the environmental quality, problems of visibility and human health is the cause of unusual scales of developments connected with studies of atmospheric aerosols. The necessity has arisen to analyze the latest results concerning, first of all, three aspects of the problems considered: 1. aerosol properties from data of complex field observational experiment; 2. processes of aerosol formation and interaction of aerosol with clouds, 3. aerosol as a climate-forming atmospheric component (including the problem of long-range transport). The monograph in hand is dedicated mainly to the problems of the impact of aerosol on climate processes in the atmosphere, from microphysical processes of formation and evolution of aerosol properties to the formation of macro-scale cloud sytems on aerosol particles.
Analysis and Control of Ultrafast Photoinduced Reactions
The present monograph summarizes, in a comprehensive way, several years of joint experimental and theoretical frontier research on ultrafast laser-induced molecular dynamics and its control. Emphasis is set on the characterization of the nuclear dynamics within molecular systems in various environments (gas phase, surfaces, solids, solution, strong fields) triggered by optical excitations spanning from the infrared to the ultraviolet. Building on the converged analysis between experiment and theory, control of chemical reactions is established by means of optimally shaped laser pulses. This paves the road toward new applications and future challenges in this rapidly developing research field.
AI in drug discovery
Constitutes the refereed proceedings of the First international workshop on ai in Drug Discovery, AIDD 2024, held as a part of the 33rd International Conference on Artificial Neural Networks, ICANN 2024, in Lugano, Switzerland, on September 19, 2024. These papers focus on various aspects of the rapidly evolving field of Artificial Intelligence (AI)-driven drug discovery in chemistry, including Big Data and advanced Machine Learning, eXplainable AI (XAI), Chemoinformatics, Use of deep learning to predict molecular properties, Modeling and prediction of chemical reaction data and Generative models.
