Planner July 2018 June 2019 (July 2018 to June 2019 Planner, #1)
by Andrea L Hairston
This book provides a sound foundation for understanding abstract concepts of phase and reaction equilibria (e.g. partial molar Gibbs energy, fugacity, and activity), and shows how to apply these concepts to solve practical problems using numerous clear examples. It also presents numerical methods necessary for solving real-world problems as well the basic mathematics needed, facilitating its use as a self-study reference work. In the example problems requiring MATHCAD for the solution, the resu...
This unique volume offers a clear perspective of the relevant methodology relating to the chemical theory of the next generation beyond the Born-Oppenheimer paradigm. It bridges the gap between cutting-edge technology of attosecond laser science and the theory of chemical reactivity. The essence of this book lies in the method of nonadiabatic electron wavepacket dynamic, which will set a new foundation for theoretical chemistry.In light of the great progress of molecular electronic structure th...
The Second Edition demonstrates how computational chemistry continues to shed new light on organic chemistry The Second Edition of author Steven Bachrach’s highly acclaimed Computational Organic Chemistry reflects the tremendous advances in computational methods since the publication of the First Edition, explaining how these advances have shaped our current understanding of organic chemistry. Readers familiar with the First Edition will discover new and revised material in all chapters, includi...
Essential Computational Modeling in Chemistry presents key contributions selected from the volume in the Handbook of Numerical Analysis: Computational Modeling in Chemistry Vol. 10(2005). Computational Modeling is an active field of scientific computing at the crossroads between Physics, Chemistry, Applied Mathematics and Computer Science. Sophisticated mathematical models are increasingly complex and extensive computer simulations are on the rise. Numerical Analysis and scientific software ha...
Theoretical and Computational Chemistry
This book explores the applications of computational chemistry ranging from the pharmaceutical industry and molecular structure determination to spectroscopy and astrophysics. The authors detail how calculations can be used to solve a wide range of practical challenges encountered in research and industry.
Chemical Reaction Engineering (De Gruyter Textbook)
by Tapio Salmi, Johan Warna, Jose Rafael Hernandez Carucci, and Cesar A. de Araujo Filho
This book illustrates how models of chemical reactors are built up in a systematic manner, step by step. The authors also outline how the numerical solution algorithms for reactor models are selected, as well as how computer codes are written for numerical performance, with a focus on MATLAB and Fortran. Examples solved in MATLAB and simulations performed in Fortran are included for demonstration purposes.
From Kibbutz Fishponds To The Nobel Prize: Taking Molecular Functions Into Cyberspace
by Arieh Warshel
What Arieh Warshel and fellow 2013 Nobel laureates Michael Levitt and Martin Karplus achieved — beginning in the late 1960s and early 1970s when computers were still very primitive — was the creation of methods and programs that describe the action of biological molecules by 'multiscale models'. In this book, Warshel describes this fascinating, half-century journey to the apex of science.From Kibbutz Fishponds to The Nobel Prize is as much an autobiography as an advocacy for the emerging field o...
Biological Clocks, Rhythms, and Oscillations (The MIT Press) (Biological Clocks, Rhythms, and Oscillations)
by Daniel B. Forger
An introduction to the mathematical, computational, and analytical techniques used for modeling biological rhythms, presenting tools from many disciplines and example applications. All areas of biology and medicine contain rhythms, and these behaviors are best understood through mathematical tools and techniques. This book offers a survey of mathematical, computational, and analytical techniques used for modeling biological rhythms, gathering these methods for the first time in one volume. Draw...
The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD).Features of this book:* Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD* Deals with complex systems: biomolecules, aqueous solutions, ice...
Chemometrics in Electroanalysis (Monographs in Electrochemistry)
by Jose Manuel Diaz-Cruz, Miquel Esteban, and Cristina Arino
This monograph covers the most relevant applications of chemometrics in electrochemistry with special emphasis on electroanalytical chemistry. It reviews the use of chemometric methods for exploratory data analysis, experimental design and optimization, calibration, model identification, and experts systems. The book also provides a brief introduction to the fundamentals of the main chemometric methods and offers examples of data treatment for calibration and model identification. Due to...
Multiscale Molecular Methods in Applied Chemistry (Topics in Current Chemistry, #307)
First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes, by A. Jaramillo-Botero, R. Nielsen, R. Abrol, J. Su, T. Pascal, J. Mueller and W. A. Goddard.- Dynamic QM/MM: A Hybrid Approach to Simulating Gas–Liquid Interactions, by S. Yockel and G. C. Schatz.- Multiscale Modelling in Computational Heterogeneous Catalysis, by F. J. Keil.- Real-World Predictions from Ab Initio Molecular Dynamics Simulations, by B. Kirchner, P....
Hexagonal Graph Notebook (Hexagonal Graph Paper Notebooks, #6)
by S. Gardner
Computer Modelling of Fluids Polymers and Solids (NATO Science Series C, #293)
Computer Modelling techniques have developed very rapidly during the last decade, and interact with many contemporary scientific disciplines. One of the areas of greatest activity has concerned the modelling of condensed phases, including liquids solids and amorphous systems, where simulations have been used to provide insight into basic physical processes and in more recent years to make reliable predictions of the properties of the systems simulated. Indeed the predictive role of simulations i...
Computer Models of Speech Using Fuzzy Algorithms (Advanced Applications in Pattern Recognition)
by Renato De Mori
It is with great pleasure that I present this third volume of the series "Advanced Applications in Pattern Recognition." It represents the summary of many man- (and woman-) years of effort in the field of speech recognition by tne author's former team at the University of Turin. It combines the best results in fuzzy-set theory and artificial intelligence to point the way to definitive solutions to the speech-recognition problem. It is my hope that it will become a classic work in this field. I t...
Applied Bioinformatics
by Paul M. Selzer, Richard J. Marhoefer, and Oliver Koch
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. It provides a coherent overview of the complex field and focuses on the implementation of online tools, genome databases and software that can benefit scientists and students in the life sciences. Training tutorials with practical bioinformatics exercises and solutions facilitate the under...
Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme (BestMasters)
by Maximilian Scheurer
Maximilian Scheurer presents a method for modeling excited states in atomistic, heterogeneous environments. The method utilizes the polarizable embedding (PE) model to mimic electrostatic and polarization interactions of a molecule with its environment. For high-level modeling of the molecule’s excited states, the algebraic-diagrammatic construction scheme for the polarization propagator (ADC) is employed. The presented work outlines the theoretical foundations of PE and ADC and the combination...
Since this book was first published in 1985, tremendous changes have taken place in the field of online searching. Thus a second edition was truely over due. Dr. Hedda Schulz, author of the first edition, found a most competent and renowned searcher as her co-author in the person of Dr. Ursula Georgy. The authors have undertaken an enormous task. As a result of their efforts, a convincing handbook had been written. It will reliably serve newcomers and experts alike it is an instruction manual a...
The Art of High Performance Computing for Computational Science, Vol. 1
This book provides basic and practical techniques of parallel computing and related methods of numerical analysis for researchers who conduct numerical calculation and simulation. Although the techniques provided in this book are field-independent, these methods can be used in fields such as physics, chemistry, biology, earth sciences, space science, meteorology, disaster prevention, and manufacturing. In particular, those who develop software code in these areas will find this book useful. The...
The use of electrochemical techniques by chemists, particularly those who regard themselves as "inorganic" coordination chemists, has undergone a very rapid growth in the last 15-20 years. The techniques, as dassically applied to inorganic species, had their origins in analytical chemistry, and the methodology had assumed, until the mid 60s, more importance than the chemiStry. However, the growth of interest in coordination compounds (including organometallic complexes) having unusually rich of...
Optimal Information Modeling Techniques
Applying Molecular and Materials Modeling
Computational molecular and materials modeling has emerged to deliver solid technological impacts in the chemical, pharmaceutical, and materials industries. It is not the all-predictive science fiction that discouraged early adopters in the 1980s. Rather, it is proving a valuable aid to designing and developing new products and processes. People create, not computers, and these tools give them qualitative relations and quantitative properties that they need to make creative decisions. With deta...