Вычислительная химия использует результаты классической и квантовой теоретической химии, реализованные в виде эффективных компьютерных программ, для вычисления свойств и определения структуры молекулярных систем.
2nd Edition. — Wiley, 2014. — 633 p. Building upon and updating the successful first edition, the second edition of Computational Organic Chemistry introduces computational modeling methods used as standard tools by organic chemists for searching, rationalizing, and predicting structure and reactivity of organic molecules. New coverage includes: significant problems with...
Royal Society of Chemistry, 2015. – 294 p. – ISBN: 9781849738309 The book provides an introduction to the theory of molecular collisions and reactive scattering and relates it to current experiments. The emphasis is on the quantum theory of scattering, although classical mechanics for atom–atom scattering is also briefly described. While there is inevitably a...
New York: Gordon and Breach Science Publishers, 1994. — 272 p.
In chapter 1, after an outline of some historical aspects of the use of symmetry in chemistry is given, the scene is set by introducing a number of group theoretical techniques that have been employed by chemists. Chapter 2 considers in detail the nature and the differing types of groups that have been employed by...
New York: Gordon and Breach Publishers, 1995. — 256 p.
In modern times, group-theoretical principles have been exploited in the study of atomic and molecular systems, electronic and vibrational spectra of all kinds, a wide variety of thermodynamic systems, chemical reactions, the enumeration of a host of differing chemical species, and the chemical combinatorial problems of...
Boca Raton: CRC Press, 2000. — 385 p.
Topology has been extensively applied in the study of chemically linked and knotted structures, and also in the study of many biologically significant molecules such as proteins and DNA. These are the themes that are addressed in this volume of the Mathematical Chemistry series. The topological chirality of knotted and linked molecular...
Boca Raton: CRC Press, 1999. — 339 p.
Topology is becoming increasingly important in chemistry because of its rapidly growing number of applications. Here, its many uses are reviewed and the authors anticipate what future developments might bring. This work shows how significant new insights can be gained by representing molecular species as topological structures known as...
Nova Science Pub Inc, 2014. 217 p. This book begins with a discussion on the protein kinase targeting drug discovery and design. It continues with topics on computational chemistry investigation of UV filters; using the network simulation method to study ionic transport processes in electrochemical cells; molecular simulation of electron beam nanofabrication; interpreting of...
Royal Society of Chemistry, 2016. – 227 p. – ISBN: 1782621636 Covering computational tools in drug design using techniques from chemoinformatics, molecular modelling and computational chemistry, this book explores these methodologies and applications of in silico medicinal chemistry. The first part of the book covers molecular representation methods in computing in terms of...
The Royal Society of Chemistry, 2020. — 574 p. — ISBN: 978-1-78801-789-3. — (Theoretical and Computational Chemistry Series No. 17) Progress in the application of machine learning (ML) to the physical and life sciences has been rapid. A decade ago, the method was mainly of interest to those in computer science departments, but more recently ML tools have been developed that...
Apple Academic Press, Inc., 2013. – 346 p. – ISBN: 1926895290. This book covers a range of new research on computational quantum chemistry, along with a special section devoted to exotic carbon allotropes and spiro quantum theory. The section on spiro quantum theory covers the technical presentation of the ideas surrounding the emergence of a synthetic, analytical, and...
Apple Academic Press Inc., 2018. - 391 p. Computational Chemistry Methodology in Structural Biology and Materials Sciences provides a selection of new research in theoretical and experimental chemistry, focusing on topics in the materials science and biological activity. Part 1, on Computational Chemistry Methodology in Biological Activity, of the book emphasizes presents new...
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 Edition. John Wiley & Sons Ltd, 2004. – 596 p. This books contains the foundations of computational and quantum chemistry, including description of molecular mechanics, molecular orbital theory (semiempirical, ab initio implementations), density functional theory, modeling of thermodynamic properties, implicit and explicit models for condensed phases, excited electronic...
Dordrecht, Kluwer Academic Publishers, 2004. — p. 246-265. — ISBN: 1-4020-1767-7 As a result of the advancements in algorithms and the huge increase in speed of computers over the past decade, electronic structure calculations have evolved into a valuable tool for characterizing surface species and for elucidating the pathways for their formation and reactivity. It is also now...
John Wiley & Sons, Ltd., 2015. — 480 p. — ISBN: 1118688317. The f-elements and their compounds often possess an unusually complex electronic structure, governed by the high number of electronic states arising from open f-shells as well as large relativistic and electron correlation effects. A correct theoretical description of these elements poses the highest challenges to...
Wiley-VCH; 2007. - 294 pages This is the first book to present both classical and quantum-chemical approaches to computational methods, incorporating the many new developments in this field from the last few years. Written especially for "non"-theoretical readers in a readily comprehensible and implemental style, it includes numerous practical examples of varying degrees of...
Elsevier, 2005. — 1311 p. Коллективная монография, фактически являющаяся трудами Theory and Applications of computational Chemistry Conference (February 15-20, 2004, Cyengiu, Korea). В книге представлено современное состояние квантовой вычислительной химии. Contents: Chapter 1 - Computing technologies, theories, and algorithms. The making of 40 years and more of theoretical and...
Springer-Verlag, Berlin, Heidelberg, 2015. — 458 p. — (Lecture Notes in Chemistry 89) — ISBN: 978-3-662-46401-4. Here, the authors introduce readers to solving molecular structure elucidation problems using the expert system ACD/Structure Elucidator. They explain in detail the concepts of the Computer-Assisted Structure Elucidation (CASE) approach and point out the crucial role...
Springer Nature Switzerland AG, 2022. — 321 p. — ISBN 978-3-031-07657-2. — Topics in Current Chemistry Collections : Volume 380 This volume presents the current status of software development in the field of computational and theoretical chemistry and gives an overview of the emerging trends. The challenges of maintaining the legacy codes and their adaptation to the rapidly...
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...
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...
American Chemical Society, 2019. — 278 p. — ISBN: 978-0-8412-3420-8. — (ACS Symposium Series 1312) While computational chemistry methods are usually a research topic of their own, even in the undergraduate curriculum, many methods are becoming part of the mainstream and can be used to appropriately compute chemical parameters that are not easily measured in the undergraduate...
Walter de Gruyter GmbH, 2021. — 269 p. — ISBN: 978-3-11-067815-4 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. Gives...
Marcel Dekker, Inc., 2001. - 428 p. This book is intended to fill a gap in the literature by covering a broad range of topics in computational organometallic chemistry. Two objectives were foremost in putting together this volume. First, pedagogical aspects are emphasized throughout. The particular challenges inherent in reliable modeling (quantum or classical) in...
Royal Society of Chemistry, 2014. – 592 p. – ISBN: 9781849736503 The reaction rate constant plays an essential role in understanding the kinetics and dynamics underlying a wide range of processes in chemistry, biochemistry, physics and biophysics, and thus it is intuitive for researchers to have a first look at the rate constant when studying a reactive system. In general, it...
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...
Royal Society of Chemistry, 2011. — 689 p. — (RSC Theoretical and Computational Chemistry Series No. 3). — ISBN: 9781847551870. Ions are fascinating chemical species. They are ubiquitous in nature and play a fundamental role in many essential ecological, biochemical, physiological and technological processes. Under the conditions of pressure and temperature prevailing on earth,...
Zurich: Physical Chemistry Institute University of Zurich, 2005. — 146 p. Basic Quantum Mechanics Operators in quantum mechanics Eigenfunctions and eigenvalues Commutators Construction of operators Postulates of quantum mechanics Postulates Separation of the Schrodinger equation Hydrogen Atom Angular momentum operators Definitions Radial function of hydrogen atom Basic...
CRC Press. Taylor & Francis Group. 2008. In three parts. 210 pages. ISBN: 978-1- 4200-5164-3 (acid-free paper) E-book (PDF). This book is intended to serve as a reference for the design and implementation of parallel quantum chemistry programs. Development of efficient quantum chemistry software capable of utilizing large-scale parallel computers requires a grasp of many issues...
2nd ed. — Wiley, 2007. — 620 p. Introduction to Computational Chemistry Frank Jensen Odense University, Denmark Computational chemistry is a rapidly emerging and developing area, combining theoretical models with computers to investigate a variety of chemical phenomena. Increasingly applied throughout chemistry, computational methods are becoming an integral part of modern...
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...
3rd.ed. — Wiley, 2017. — 660p. — ISBN: 978-1118825990 Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes...
The Royal Society of Chemistry, 2014. — 228 p. — ISBN: 978-1-84973-586-5.
Chemical Modelling: Applications and Theory comprises critical literature reviews of all aspects of molecular modelling. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules and materials. The tenth volume of the series brings Jan Ole Joswig...
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....
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....
Royal Society of Chemistry, 2009. – 222 p. – ISBN: 9780854041602 Computers began to think, in their simple way, in the 1960s; they ceased to be mere adding machines. People interested in using computers to help with chemical synthesis design were among the earliest researchers in the field of artificial intelligence, and the results of their work have had a major impact on...
Springer, 2012. — 333 p. — (Topics in Current Chemistry 307). — ISBN: 978-3-642-24967-9. 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...
Apple Academic Press Inc.. 2025. — 412 p. — ISBN: 978-1-77491-832-6 Chemists are increasingly employing artificial intelligence (AI) for diversified applications. This new volume explores the use of AI and its various computer-aided applications for the design of new drugs and chemical products, for toxicity prediction and biodegradation, and for fault diagnosis in chemical...
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...
Springer, 2019. — 245 p. — ISBN: 3319934570. This book is a single-source reference to the issues involved in the Landauer principle, which has gained new prominence recently, due to the large amount of heat generated by today's computers. If Landauer's principle is correct, there may be ways to build computers that dissipate far less power (corresponding to heat generated)...
Springer, 2019. — 178 p. — ISBN: 3319934570. This book is a single-source reference to the issues involved in the Landauer principle, which has gained new prominence recently, due to the large amount of heat generated by today's computers. If Landauer's principle is correct, there may be ways to build computers that dissipate far less power (corresponding to heat generated)...
Springer Science+Business Media Dordrecht, 2012. — 556 p. — ISBN: 9400709226. Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends gathers the discussion of advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title reflects the celebration of the...
Singapore: World Scientific., 2001. — 276 p. There are strong indications that in the 21st century, computational chemistry will be a prime research tool not only for basic science but it also will have a prominent position in life and material sciences. Recent developments in nanotechnology now allow us to detect a layer of single atoms. Researchers are able not only to image...
World Scientific, 2005. — 258 p. –—ISBN 981-256-097-1. There is no doubt that many of the readers of this book series wonder how the research/computational facilities will look like in the near future. It seems that the efficiency and compactness of the silicon-based computers are almost exhausted, and for significant progress one has to look for alternative solutions. A very...
Second Edition. — Springer, 2017. — 2363 p. — ISBN: 978-3-319-27281-8 The first part briefly describes different methods used in computational chemistry without going into exhaustive details of theory. Basic assumptions common to the majority of computational methods based on either quantum or statistical mechanics are outlined. Particular attention is paid to the limits of...
Springer, 2012. - 697 p. - Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends gathers the advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title itself reflects the celebration of the twentieth anniversary of the Conference on Current Trends in...
Springer Science+Business Media New York, 2014. — 436 p. — ISBN: 148997444X. Theoretical and Computational Chemistry research has made unparalleled advancements in understanding every expanding area of science and technology. This volume presents the state-of-the-art research and progress made by eminent researchers in the area of theoretical computational chemistry and...
Springer Science+Business Media, New York, 2016. – 400 p. – ISBN10: 1489976973 The editors of this volume have compiled an important book that is a useful vehicle for important computational research - in the development of theoretical methodologies and their practical applications. Themes include new methodologies, state-of-the-art computational algorithms and hardware as well...
Springer, 2009. - 468 p. - "Practical Aspects of Computational Chemistry" presents contributions on a range of aspects of Computational Chemistry applied to a variety of research fields. The chapters focus on recent theoretical developments which have been used to investigate structures and properties of large systems with minimal computational resources. Studies include those...
Kluwer Academic Publishers, 2004. - 471 p., ISBN: 1402072856 Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an...
2-nd Ed., Springer, 2011. — 681 p., ISBN: 9048138604
The second edition of this popular textbook has been revised to improve explanations and to add topics which were not featured in the first edition. It also contains extended, updated examples and references. The questions (the hallmark of a genuine textbook) at the end of each chapter fall into two classes: to test and...
3rd ed. — Springer, 2016. — 728 pp. This is the third edition of the successful text-reference book that covers computational chemistry. It features changes to the presentation of key concepts and includes revised and new material with several expanded exercises at various levels such as 'harder questions' for those ready to be tested in greater depth - this aspect is absent from...
4-th Ed. — Springer Nature Switzerland AG, 2024. — 762 p. — ISBN 978-3-031-51442-5 This is the fourth edition of the successful textbook on computational chemistry which continues to provide a comprehensive introduction to the theory and practice of computational chemistry. Notable updates include a review of references up to mid-2023, encompassing recent developments in...
John Wiley & Sons, Inc., 2011. – 510 p. – ISBN: 978-0470-58714-0 Computational chemistry transcends traditional barriers separating chemistry, physics, and mathematics. It is, de facto, a product of the “Computer Age,” but the impetus for its success really lies in the hands of scientists who needed to better understand how Nature works. Chemists in particular were able to...
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., 2001. – 357 p. This volume of Reviews in Computational Chemistry includes an appendix with a lengthy compilation of books on the various topics in computational chemistry: small molecule docking and scoring, protein–protein docking, spin–orbit coupling in molecules and cellular automata models of aqueous solution systems. Small Molecule Docking and...
John Wiley & Sons, Inc., 2002. – 210 p. This volume of Reviews in Computational Chemistry includes an appendix with a lengthy compilation of books on the various topics in computational chemistry: clustering methods and their uses in computational chemistry, the use of scoring functions in drug discovery applications, potentials and algorithms for incorporating polarizability...
John Wiley & Sons, Inc., 2007. – 484 p. This volume of Reviews in Computational Chemistry includes an appendix with a lengthy compilation of books on the various topics in computational chemistry: linear-scaling methods in quantum chemistry, conical intersections in molecular systems, variational transition state theory with multidimensional tunneling, coarse-grain modeling of...
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...
John Wiley & Sons, Inc., 2007. – 418 p. This volume of Reviews in Computational Chemistry includes an appendix with a lengthy compilation of books on the various topics in computational chemistry: determining the glass transition in polymer melts, atomistic modeling of friction, computing free volume, structural order, and entropy of liquids and glasses, the reactivity of...
John Wiley & Sons, Inc., 2009. – 532 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 of noncovalent π interactions, reliable electronic structure computations for weak noncovalent interactions in clusters, excited states from time-dependent density...
John Wiley & Sons, Inc., 2006. – 361 p. This volume of Reviews in Computational Chemistry includes an appendix with a lengthy compilation of books on the various topics in computational chemistry: protein structure classification, comparative protein modeling, simulations of protein folding, the simulation of ionic charge transport in biological ion channels: an introduction to...
John Wiley & Sons, Inc., 2003. – 393 p. This volume of Reviews in Computational Chemistry includes an appendix with a lengthy compilation of books on the various topics in computational chemistry: techniques and strategies for monte carlo thermodynamic calculations, with applications to nanoclusters, computing hydrophobicity, born–oppenheimer direct dynamics classical...
John Wiley & Sons, Inc., 2004. – 457 p. This volume of Reviews in Computational Chemistry includes an appendix with a lengthy compilation of books on the various topics in computational chemistry: valence bond theory, its history, fundamentals, and applications, modeling of spin-forbidden reactions, calculation of the electronic spectra of large molecules, simulating chemical...
John Wiley & Sons, Inc., 2005. – 445 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 quantum simulation in solid state chemistry, molecular quantum similarity, enumerating molecules, variable selection, biomolecular applications of poisson–boltzmann methods,...
Wiley-VCH GmbH, 2024. — 589 p. — ISBN: 978-3-527-35248-7 Deep, theoretical resource on the essence of chemistry, explaining a variety of important concepts including redox states and bond types Exploring Chemical Concepts Through Theory and Computation provides a comprehensive account of how the three widely used theoretical frameworks of valence bond theory, molecular orbital...
Wiley-VCH, 2022. — 681 p. — ISBN 978-3-527-35119-0. 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...
Springer International Publishing, Switzerland, 2016. – 186 p. – ISBN10: 3319316362 The series Structure and Bonding publishes critical Reviews on Topics of Research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on...
Taylor & Francis, CRC Press, 2018. — 213 p. — ISBN13: 978-1-138-10501-0. In the last decade we have witnessed a blooming activity in the field of computer applications in chemistry. The reason for this wide acceptance of computer methodologies among chemists may be seen in the particular structure of chemical problems, which can be easily recognized as having strong...
Elsevier, 2022. — 354 p. — ISBN 978-0-323-91342-3. Fundamental Chemistry with MatLAB highlights how MatLAB can be used to explore the fundamentals and applications of key topics in chemistry. After an introduction to MatLAB, the book provides examples of its application in both fundamental and developing areas of chemistry, from atomic orbitals, chemical kinetics and gaseous...
Royal Society of Chemistry, 2013. – 290 p. – ISBN: 9781849736084 The standard methods of electronic structure theory are presented, as are the principles necessary for the evaluation of molecular properties. The output of quantum chemical studies, in the form of wavefunctions, densities and orbitals, allow connections to be made with underlying chemical concepts. This can be...
CRC Press; Taylor & Francis Group, 2013. — 473 p. — ISBN13: 978-1-4822-1426-0. This book provides innovative chapters covering new methodologies and important applications in the fields of nanoscience and computational chemistry. The book offers scope for academics, researchers, and engineering professionals to present their research and development works that have potential...
University of Bonn, 2010. — 489 p. Version 2.8-20 September 2010
Manual for Quantum Chemistry computational package ORCA. ORCA package is free of charge and can be installed on all computation facilities.
This manual provides a description and explanation on how to set up Ab initio, HF, DFT, TD-DFT, MP2, CI, CCSD(T), semiempirical calculations, geometry optimization, etc....
Springer International Publishing AG, 2017. — 372 p. — (Challenges and Advances in Computational Chemistry and Physics 23) — ISBN: 331948916X The field of atomic clusters continues to attract great interest amongst physicists and chemists alike. This is in part due to their intrinsic properties and potential industrial applications. The first part of Binary Clusters is devoted...
Elsevier 2005, ISBN-13: 978-0-444-52110-1, ISSN: 1380-7323 (Series) Foreword by Josef Michl Computational Photochemistry Ab initio Methods for Excited States Density Functional Methods for Excited States: Equilibrium Structure and Electronic Spectra Electronic and Vibronic Spectra of Molecular Systems: Models and Simulations based on Quantum Chemically Computed Molecular...
Springer Nature Singapore Pte Ltd., 2018. — 286 p. — ISBN: 9811059322. This book is for both theoretical and experimental chemists to begin quantum molecular orbital calculations for functional materials. First, the theoretical background including the molecular orbital calculation method and modelling are explained. This is followed by an explanation of how to do modelling and...
Springer, 2018. — 286 p. — ISBN: 9789811059339, 9811059330, 9789811059322. This book is for both theoretical and experimental chemists to begin quantum molecular orbital calculations for functional materials. First, the theoretical background including the molecular orbital calculation method and modelling are explained. This is followed by an explanation of how to do modelling...
John Wiley & Sons, Inc., 2015. – 570 p. – ISBN: 1118407776 As Reviews in Computational Chemistry begins its 24th year with this 28th volume, it is interesting to reflect on how it has integrated with and influenced my own career over this time period, now that I have joined Kenny as a new series editor. The pedagogically driven reviews focused on computational chemistry were a...
John Wiley & Sons, Inc., 2016. – 489 p. – ISBN: 1119103932 This book series traditionally includes reviews of current topics in computational chemistry and provides minitutorials for novices initiating new directions in their own research along with critical literature reviews highlighting advanced applications. Volume 29 is no exception to that long‐standing tradition. While...
Springer Nature Switzerland AG, 2021. — 260 p. — ISBN 978-3-030-67261-4. — (Lecture Notes in Chemistry : Volume 107) This book addresses the construction and application of the major types of basis sets for computational chemistry calculations. In addition to a general introduction, it includes mathematical basics and a discussion of errors arising from incomplete or...
Springer, 2008. — 405 p. The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and...
Walter de Gruyter GmbH, 2021. — 275 p. — ISBN 978-3-11-068200-7 Computational Chemistry serves as a complement to experimental chemistry where the tools are limited. Using computational programs to solve advanced problems is widely used in the design and analysis of for example new molecules, surfaces, drugs and materials. This book will present novel innovations in the field,...
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....
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....
New York: Nova Science Publishers, Incorporated, 1991. — 328 p.
The chapters forming this book are for the most part considerably expanded versions of papers delivered at a special Symposium held during the
1988 Fall Meeting of the American Chemical Society in Los Angeles. This Symposium, which was entitled Computational Graph Theory and Combinatorics, was organized under the...
Springer, 2008. — 294 p. — (Lecture Notes of the Unione Matematica Italiana 06). — ISBN: 978-3-540-77561-4. Equations of state are not always effective in continuum mechanics. Maxwell and Boltzmann created a kinetic theory of gases, using classical mechanics. How could they derive the irreversible Boltzmann equation from a reversible Hamiltonian framework? By using...
This tutorial gives short description on how to prepare step by step, set up and submit calculations using one of the most powerful Computational Quantum Chemistry program - Turbomole.
This is a manual for one of the widely used powerful Computational Quantum Chemistry package for ab initio calculations. It explains how to prepare input, read output and key words for – HF-SCF; – DFT; – frequency calculations (IR, Raman spectra); – geometry optimization; – RI-DFT [Ridft, Aoforce, Escf] – MP2 [Mpgrad] – RI-MP2 [Rimp2] – stability analysis [Escf] – electronic...
Bentham Science Publishers Pte. Ltd., 2015. — 356 p. — ISBN: 978-981-14-5777-7 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....
Bentham Science Publishers Pte. Ltd., 2015. — 438 p. — ISBN: 978-1-60805-979-9 Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and...
Bentham Science Publishers Pte. Ltd., 2020. — 271 p. — ISBN: 978-981-14-5777-7 Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and...
Bentham Science Publishers, 2017. — 330 p. Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of...
Springer, 2024. — 153 p. — (Synthesis Lectures on Biomedical Engineering). — ISBN 978-3-031-48283-0. This book, the Community of Practice led by the VPH Institute, the Avicenna Alliance, and the In Silico World consortium has brought together 138 experts in In Silico Trials working in academia, the medical industry, regulatory bodies, hospitals, and consulting firms. Through a...
Springer, 2024. — 153 p. — (Synthesis Lectures on Biomedical Engineering). — ISBN 978-3-031-48284-7. This book, the Community of Practice led by the VPH Institute, the Avicenna Alliance, and the In Silico World consortium has brought together 138 experts in In Silico Trials working in academia, the medical industry, regulatory bodies, hospitals, and consulting firms. Through a...
John Wiley & Sons, Inc. , 2001. — 408 p. A practical, easily accessible guide for bench-top chemists, this book focuses on accurately applying computational chemistry techniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics in computational chemistry. Focuses on when and how to apply different computational techniques. Addresses...
The Royal Society of Chemistry, 2020. — 456 p. — ISBN: 978-1-78262-045-7. — Theoretical and Computational Chemistry Series No. 16. London dispersion interactions are responsible for numerous phenomena in physics, chemistry and biology. Recent years have seen the development of new, physically well-founded models, and dispersion-corrected density functional theory (DFT) is now a...
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...
Учебно-методический материал по программе повышения квалификации «Новые материалы электроники и оптоэлектроники для информационно-телекоммуникационных систем». - Нижний Новгород: ННГУ, 2006. - 46 с.
В пособии описываются методы современной квантовой химии и их использование для решения химических задач. Особое внимание уделяется на существующий в настоящее время...
Учебно-методическое пособие. – Иркутск: ИГУ, 2006. – 87 с.
Рассмотрено практическое использование методов квантовой химии для компьютерного моделирования молекулярных систем.
Изложены детали использования методов квантовой химии, расширяющие рамки общего курса «Квантовая механика и квантовая химия». Предложены задания, позволяющие читате-
лю освоить на практике ключевые...
Комментарии