Вычислительная химия

Oxford University Press, 1998. — 767 p. Quantum chemistry forms the basis of molecular modeling, a tool widely used to obtain important chemical information and visual images of molecular systems. Recent advances in computing have resulted in considerable developments in molecular modeling, and these developments have led to significant achievements in the design and synthesis...

2nd ed. — Gaussian, Inc. Pittsburgh, PA, 1996. — 304 p. This book serves as an introduction to the capabilities of and procedures for this variety of computational chemistry. It is designed to teach you how to use electronic structure modeling to investigate the chemical phenomena of interest to you. This work was developed using the Gaussian series of computational chemistry...

HyperChem Computational Chemistry contains two parts. Part 1, the Practical Guide, contains an overview and introduction to the types of calculations that you can perform with HyperChem. Part 2, Theory and Methods, provides detailed information on the specific implementation of calculations in HyperChem. This Practical Guide first explores the discipline of computational...

John Wiley & Sons Ltd, 2001. — 429 p. Force Field Methods Electronic Structure Methods Electron Correlation Methods Basis Sets Density Functional Theory Valence Bond Methods Relativistic Methods Wave Function Analysis Molecular Properties Illustrating the Concepts Transition State Theory and Statistical Mechanics Change of Coordinate System Optimization Techniques Qualitative...

2nd Edition. — Royal Society of Chemistry, 2019. — 298 p. — (Theoretical and Computational Chemistry Series 15). — ISBN 978-1-78801-471-7. There have been significant developments in the use of knowledge-based expert systems in chemistry since the first edition of this book was published in 2009. This new edition has been thoroughly revised and updated to reflect the advances....

Taylor & Francis, 2005. — 530 p. Some Theoretical Applicatrions of Organic Photochemistry: Excited State and Open Shell Examples Computational Investigation of Photochemical Reaction Mechanisms Spin-Orbit Coupling Photochemistry from First Principles and Direct Dynamics The Study of Nitrenes by Theoretical Methods Semiempirical MR-CI Calculations for Organic Photoreactions...

Wiley-VCH., 1990. – 419 p. This volume of Reviews in Computational Chemistry includes an appendix with a lengthy compilation of books on the various topics in computational chemistry: basis sets for ab initio molecular orbital calculations and intermolecular interactions, semiempirical molecular orbital methods, properties of molecules by direct calculation, the application of...

Wiley-VCH, 1991. – 527 p. This volume of Reviews in Computational Chemistry includes an appendix with a lengthy compilation of books on the various topics in computational chemistry: a survey of methods for searching the conformational space of small and medium-sized molecules, simplified models for understanding and predicting protein structure, molecular mechanics(the art and...

John Wiley & Sons, Inc., 1992. – 271 p. This volume of Reviews in Computational Chemistry includes an appendix with a lengthy compilation of books on the various topics in computational chemistry: optimization methods in computational chemistry, predicting three-dimensional structures of oligopeptides, molecular modeling using nuclear magnetic resonance data, and...

VCH-Publishers, Inc., 1993. – 280 p. This volume of Reviews in Computational Chemistry includes an appendix with a lengthy compilation of books on the various topics in computational chemistry: ab initio calculations on large molecules: methodology and applications, computing reaction pathways on molecular potential energy surfaces, computational molecular dynamics of chemical...

VCH-Publishers, Inc., 1994. – 458 p. This volume of Reviews in Computational Chemistry includes an appendix with a lengthy compilation of books on the various topics in computational chemistry: the development of computational chemistry in the united states, applications of post-hartree-fock methods, population analysis and electron densities from quantum mechanics, biological...

Wiley-VCH, Inc., 1995. – 480 p. This volume of Reviews in Computational Chemistry includes an appendix with a lengthy compilation of books on the various topics in computational chemistry: continuum solvation models: classical and quantum mechanical implementations, molecular mechanics force fields for modeling inorganic and organometallic compounds, computational methods for...

Wiley–VCH, Inc., 1996. – 414 p. This volume of Reviews in Computational Chemistry includes an appendix with a lengthy compilation of books on the various topics in computational chemistry: similarity searching in databases of chemical structures, three-dimensional structure database searches, methods and applications of combined quantum mechanical and molecular mechanical...

John–Wiley & Sons, Inc., 1996. – 324 p. This volume of Reviews in Computational Chemistry includes an appendix with a lengthy compilation of books on the various topics in computational chemistry: computations in treating fullerenes and carbon aggregates, pseudopotential calculations of transition metal, effective core potential approaches to the chemistry of the heavier...

John–Wiley & Sons, Inc., 1996. – 282 p. This volume of Reviews in Computational Chemistry includes an appendix with a lengthy compilation of books on the various topics in computational chemistry: peptide mimetic design with the aid of computational chemistry, free energy by molecular simulation, the application of molecular modeling techniques to the determination of...

VCH–Publishers, Inc., 1997. – 334 p. This volume of Reviews in Computational Chemistry includes an appendix with a lengthy compilation of books on the various topics in computational chemistry: genetic algorithms and their use in chemistry, does combinatorial chemistry obviate computer-aided drug design?, visualizing molecular phase space: nonstatistical effects in reaction...

Wiley–VCH, Inc., 1997. – 431 p. This volume of Reviews in Computational Chemistry includes an appendix with a lengthy compilation of books on the various topics in computational chemistry: recent advances in ligand design methods, current issues in de novo molecular design, theoretical and practical aspects of three-dimensional, approaches to three-dimensional...

Wiley–VCH, Inc., 1998. – 404 p. This volume of Reviews in Computational Chemistry includes an appendix with a lengthy compilation of books on the various topics in computational chemistry: calculation of the free energy and the entropy of macromolecular systems by computer simulation, molecular dynamics with general holonornic constraints and application to internal coordinate...

Wiley–VCH, Inc., 1999. – 426 p. This volume of Reviews in Computational Chemistry includes an appendix with a lengthy compilation of books on the various topics in computational chemistry: calculations on open-shell molecules, basis set superposition errors, quantum monte carlo (atoms, molecules, clusters, liquids, and solids), molecular models of water, simulation of...

Wiley–VCH, Inc., 2000. – 525 p. This volume of Reviews in Computational Chemistry includes an appendix with a lengthy compilation of books on the various topics in computational chemistry: the pluses and minuses of mapping atomic charges to electrostatic potentials, an introduction to coupled cluster theory for computational chemists, introduction to zeolite modeling, toward...

Wiley–VCH, Inc., 2000. – 323 p. This volume of Reviews in Computational Chemistry includes an appendix with a lengthy compilation of books on the various topics in computational chemistry: Kohn-Sham density functional theory: predicting and understanding chemistry, a computational strategy for organic photochemistry, theoretical methods for computing enthalpies of formation of...

Wiley–VCH, Inc., 2000. – 342 p. This volume of Reviews in Computational Chemistry includes an appendix with a lengthy compilation of books on the various topics in computational chemistry: computer-aided molecular diversity analysis and combinatorial library design, artificial neural networks and their use in chemistry, use of force fields in materials modeling, and free energy...

John Wiley & Sons, Inc., 2007. – 517 p. This volume of Reviews in Computational Chemistry includes an appendix with a lengthy compilation of books on the various topics in computational chemistry: thermodynamics of confined phases, elements of statistical thermodynamics, a first glimpse (one-dimensional hard-rod fluids), mean-field theory, confined fluids with short-range...

3rd Edition. John Wiley & Sons, Inc., 2003. – 349 p. This book is an introduction to computational chemistry, molecular mechanics, and molecular orbital calculations, using a personal microcomputer. No special computational skills are assumed of the reader aside from the ability to read and write a simple program in BASIC. No mathematical training beyond calculus is assumed....

Новосибирск: Наука, 1986. — 192 c. Монография посвящена специализированным системам аналитических вычислений (CAB) на ЭВМ в задачах спектроскопии молекул. Разработанная CAB дает возможность автоматизировать громоздкие аналитические преобразования, позволяя реализовать на ЭВМ вывод формул. Приводятся алгоритм, текст программы и полученные аналитические соотношения для колебательных...