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 book is intended to provide a course of infrared spectroscopy for quantitative analysis, covering both bulk matter and surface/interface analyses.
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.
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 builds bridges between two yet separated branches of theoretical and mathematical chemistry: Chemical Graph Theory and Electronic Structure Calculations.
This book presents the latest developments in bioinformatics, highlighting the importance of bioinformatics in genomics, transcriptomics, metabolism and cheminformatics analysis, as well as in drug discovery and development.
This book presents active application aspects of theoretical chemistry, and is particularly intended for experimental chemists, ranging from graduate students to more professional researchers, who are developing new materials or searching for novel properties of the materials they work with.
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.
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 work focuses on complementary crystallographic and spectroscopic areas of dynamic structural science, from papers presented at the 46th NATO sponsored course in Erice, Sicily 2013.
Computational molecular and materials modeling has emerged to deliver solid technological impacts in the chemical, pharmaceutical, and materials industries.
The so-called reaction path (RP) with respect to the potential energy or the Gibbs energy ("e;free enthalpy"e;) is one of the most fundamental concepts in chemistry.
Biodegradation is the dominant pathway for the environmental transformation of most chemicals and information on a chemical's biodegradability is essential for proper risk assessment.
Biomolecular Structure and Dynamics describes recent fundamental advances in the experimental and theoretical study of molecular dynamics and stochastic dynamic simulations, X-ray crystallography and NMR of biomolecules, the structure of proteins and its prediction, time resolved Fourier transform IR spectroscopy of biomolecules, the computation of free energy, applications of vibrational CD of nucleic acids, and solid state NMR.
Recent years have seen a dramatic increase in the use of crystal structure information and computational techniques in the design and development of a very wide range of novel materials.
Although biotechnology emerged from the genetic engineering revolution of the '70s, the knowledge of the structure of genes revealed its molecular aspects.
Computer Simulation in Chemical Physics contains the proceedings of a NATO Advanced Study Institute held at CORISA, Alghero, Sardinia, in September 1992.
This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry.
Chemoinformatica”, o informatica chimica, si riferisce all’uso di “metodi informatici per risolvere problemi chimici”: ha come oggetto ”strutture molecolari” e descrizioni, proprietà e dati ad esse collegate.
This book is intended to provide a course of infrared spectroscopy for quantitative analysis, covering both bulk matter and surface/interface analyses.
The authors explain at length the principles of chemical kinetics and approaches to computerized calculations in modern software suites - mathcad and maple.
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.
