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Author: E. Clementi
Publisher: Springer Science & Business Media
ISBN: 3642931448
Category : Science
Languages : en
Pages : 191
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Book Description
1. 1 STATEMENT OF THE PROBLEM Quantum chemistry judged not from the ever present possibility of unex pected developments but on the basis of the achievements in the last fifty years, is predominantly limited to attempts to solve for the energy and expectation values of wave functions representing, in the limit, an exact solution to the Schroedinger equation. Because of well-known dif ficulties in system with more than about 50 electrons, the adopted ap proximations are generally rather crude. As examples of quantum chemical approximations we mention the total or partial neglects of electron correlation, the neglect of relativistic effects, the use of subminimal basis sets, the still present neglect of inner-core electrons in semi-empirical methods, the acceptance of the Born-Oppenheimer approximations, and so on. In general, the larger the system, in terms of the number of electrons, the cruder the approxima tion. In a way, the present status of quantum chemistry might appear as nearly paradoxical. Indeed, for small systems, where very accurate ex periments are often available, and therefore, there is not a great need to obtain (from quantum chemistry) predictions of new data but rather ,a theoretical interpretation of the existing data, we find increasi~gly powerful and reliable quantum chemical methods and techniques.
Author: E. Clementi
Publisher: Springer Science & Business Media
ISBN: 3642931448
Category : Science
Languages : en
Pages : 191
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Book Description
1. 1 STATEMENT OF THE PROBLEM Quantum chemistry judged not from the ever present possibility of unex pected developments but on the basis of the achievements in the last fifty years, is predominantly limited to attempts to solve for the energy and expectation values of wave functions representing, in the limit, an exact solution to the Schroedinger equation. Because of well-known dif ficulties in system with more than about 50 electrons, the adopted ap proximations are generally rather crude. As examples of quantum chemical approximations we mention the total or partial neglects of electron correlation, the neglect of relativistic effects, the use of subminimal basis sets, the still present neglect of inner-core electrons in semi-empirical methods, the acceptance of the Born-Oppenheimer approximations, and so on. In general, the larger the system, in terms of the number of electrons, the cruder the approxima tion. In a way, the present status of quantum chemistry might appear as nearly paradoxical. Indeed, for small systems, where very accurate ex periments are often available, and therefore, there is not a great need to obtain (from quantum chemistry) predictions of new data but rather ,a theoretical interpretation of the existing data, we find increasi~gly powerful and reliable quantum chemical methods and techniques.
Author: Jerzy Leszczynski
Publisher: Springer Nature
ISBN: 3030832449
Category : Science
Languages : en
Pages : 292
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Book Description
This book presents contributions on a wide range of computational research applied to fields ranging from molecular systems to bulk structures. This volume highlights current trends in modern computational chemistry and discusses the development of theoretical methodologies, state-of-the-art computational algorithms and their practical applications. This volume is part of a continuous effort by the editors to document recent advances by prominent researchers in the area of computational chemistry. Most of the chapters are contributed by invited speakers and participants to International annual conference “Current Trends in Computational Chemistry”, organized by Jerzy Leszczynski, one of the editors of the current volume. This conference series has become an exciting platform for eminent theoretical and computational chemists to discuss their recent findings and is regularly honored by the presence of Nobel laureates. Topics covered in the book include reactive force-field methodologies, coarse-grained modeling, DNA damage radiosensitizers, modeling and simulation of surfaces and interfaces, non-covalent interactions, and many others. The book is intended for theoretical and computational chemists, physical chemists, material scientists and those who are eager to apply computational chemistry methods to problems of chemical and physical importance. It is a valuable resource for undergraduate, graduate and PhD students as well as for established researchers.
Author: Camille Sandorfy
Publisher: Springer Science & Business Media
ISBN: 9400964900
Category : Science
Languages : en
Pages : 639
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Book Description
This volume contains the proceedings of the NATO-Advanced Study Institute on the "Spectroscopy of Biological Molecules", which took place on July 4-15, 1983 in Acquafredda di Maratea, Italy. The institute concentrated on three main subiects: the structure and dymanics of DNA, proteins, and visual and plant pigments. Its timeliness has been linked to rapid advances in certain spectroscopic techniques which yielded a consider able amount of new information on the structure and inter actions of biologically important molecules. Among these techniques Fourier transform infrared, resonance and surface enhanced 'Raman spectroscopies, Raman microscopy and micro probing, time resolved techniques, two photon and ultrafast electronic, and C-13, N-15 and P-31 NMR spectroscopies and kinetic and static IR difference spectroscopy receiced a great deal of attention at the Institute. In addition, an entirely new technique, near-millimeter-wave spectroscopy has been presented and discussed. Two introductory quantum chemical lectures, one on the structure of water in DNA, and another pn the energy bands in DNA and proteins set the stage for the experimentally oriented lectures that followed. Fundamental knowledge on hydrogen bonding was the topic of two other lectures. Panel discussions were held on the structure and confor mations of DNA, metal-DNA adducts and proteins and on visual pigments. Many scientists who normally attend different conferences and never meet, met at Aquafredda di Maratea. We feel, that at the end of our Institute a synthetic vi~w emerged on the powerful spectroscopic and theoretical methods which are now available for the study of biological molecules.
Author: Eric R. Scerri
Publisher:
ISBN: 019091436X
Category : Biography & Autobiography
Languages : en
Pages : 503
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Book Description
The Periodic Table: Its Story and Its Significance traces the evolution and development of the periodic table, from Mendeleev's 1869 first published table and onto the modern understanding provided by modern physics.
Author: Steven M. Bachrach
Publisher: John Wiley & Sons
ISBN: 1118291921
Category : Science
Languages : en
Pages : 653
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Book Description
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, including new case studies and examples. There’s also a new chapter dedicated to computational enzymology that demonstrates how principles of quantum mechanics applied to organic reactions can be extended to biological systems. Computational Organic Chemistry covers a broad range of problems and challenges in organic chemistry where computational chemistry has played a significant role in developing new theories or where it has provided additional evidence to support experimentally derived insights. Readers do not have to be experts in quantum mechanics. The first chapter of the book introduces all of the major theoretical concepts and definitions of quantum mechanics followed by a chapter dedicated to computed spectral properties and structure identification. Next, the book covers: Fundamentals of organic chemistry Pericyclic reactions Diradicals and carbenes Organic reactions of anions Solution-phase organic chemistry Organic reaction dynamics The final chapter offers new computational approaches to understand enzymes. The book features interviews with preeminent computational chemists, underscoring the role of collaboration in developing new science. Three of these interviews are new to this edition. Readers interested in exploring individual topics in greater depth should turn to the book’s ancillary website www.comporgchem.com, which offers updates and supporting information. Plus, every cited article that is available in electronic form is listed with a link to the article.
Author: J. Leszczynski
Publisher: Elsevier
ISBN: 008052964X
Category : Science
Languages : en
Pages : 663
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Book Description
This book covers applications of computational techniques to biological problems. These techniques are based by an ever-growing number of researchers with different scientific backgrounds - biologists, chemists, and physicists.The rapid development of molecular biology in recent years has been mirrored by the rapid development of computer hardware and software. This has resulted in the development of sophisticated computational techniques and a wide range of computer simulations involving such methods. Among the areas where progress has been profound is in the modeling of DNA structure and function, the understanding at a molecular level of the role of solvents in biological phenomena, the calculation of the properties of molecular associations in aqueous solutions, computationally assisted drug design, the prediction of protein structure, and protein - DNA recognition, to mention just a few examples. This volume comprises a balanced blend of contributions covering such topics. They reveal the details of computational approaches designed for biomoleucles and provide extensive illustrations of current applications of modern techniques.A broad group of readers ranging from beginning graduate students to molecular biology professions should be able to find useful contributions in this selection of reviews.
Author: Serafin Fraga
Publisher: Springer Science & Business Media
ISBN: 3642514995
Category : Science
Languages : en
Pages : 296
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Book Description
Protein engineering endeavors to design new peptides and proteins or to change the structural and/or functional characteristics of existing ones for specific purposes, opening the way for the development of new drugs. This work develops in a comprehensive way the theoretical formulation for the methods used in computer-assisted modeling and predictions, starting from the basic concepts and proceeding to the more sophisticated methods, such as Monte Carlo and molecular dynamics. An evaluation of the approximations inherent to the simulations will allow the reader to obtain a perspective of the possible deficiencies and difficulties and approach the task with realistic expectations. Examples from the authors laboratories, as well as from the literature provide useful information.
Author: Janos J. Ladik
Publisher: Springer Science & Business Media
ISBN: 1468452339
Category : Technology & Engineering
Languages : en
Pages : 420
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Book Description
The goal of this monograph is to summarize the different quantum mechanical methods developed in the last 20 years to treat the electronic structure of polymers. Owing to the nature of the problem, these methods consist of a mixture of quantum-chemical and solid-state physical tech niques. The theory described in Part I treats, besides the Hartree-Fock problem, the· electron correlation, and it has also been developed for disordered polymeric systems. Though for obvious reasons the book could not include all the existing calculations, each new method des cribed is illustrated by a few applications, with a discussion of the numerical results obtained. Far more details see the Introduction to Part I. The second part contains the theoretical calculation of different properties of polymers based on the methods systematically introduced in the first part. The properties calculated include the electronic and vibrational spectra of polymers, and the computation of their transport, magnetic, and mechanical properties. In cases where reliable ex perimental data are available, the theoretical results are compared with them.
Author: E.M. Flanigen
Publisher: Elsevier
ISBN: 0080887112
Category : Science
Languages : en
Pages : 771
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Book Description
Zeolites and related molecular sieves have quickly become important pathways to new opportunities in the fields of oil processing and petrochemical synthesis. The signs of intense activity in both industry and academia are evident: burgeoning papers and patent applications; increasing numbers of industrial zeolite-based processes and their rapid expansion into organic chemicals manufacturing; recent progress in zeolite accessibility range, matrix behaviour, lattice components and satellite structures; and the recognition that zeolites, which are stable and can be regenerated, may be incorporated into new, environmentally friendly processes. This volume offers a thorough, up-to-date introduction to zeolites and such related materials as crystalline aluminium phosphates and clays. Its 16 chapters, each written by specialists, provide detailed treatments of zeolite theory (including a review of major developments), zeolite laboratory and research practice, and zeolite industry applications. Students and individuals entering the field will find Introduction to Zeolite Science and Practice a thorough guidebook. Experienced researchers will appreciate its in-depth coverage of the zeolite spectrum, including the latest views on zeolite structure, characterization and applications.
Author: Andrew Pollard
Publisher: Springer Science & Business Media
ISBN: 0306470152
Category : Computers
Languages : en
Pages : 578
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Book Description
High Performance Computing Systems and Applications contains the fully refereed papers from the 13th Annual Symposium on High Performance Computing, held in Kingston, Canada, in June 1999. This book presents the latest research in HPC architectures, distributed and shared memory performance, algorithms and solvers, with special sessions on atmospheric science, computational chemistry and physics. High Performance Computing Systems and Applications is suitable as a secondary text for graduate level courses, and as a reference for researchers and practitioners in industry.
