Trends In Applied Theoretical Chemistry

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Trends in Applied Theoretical Chemistry

L.A. Montero,Y.G. Smeyers

Author : L.A. Montero,Y.G. Smeyers
Publisher : Springer Science & Business Media
Page : 216 pages
File Size : 47,6 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401124980

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Trends in Applied Theoretical Chemistry by L.A. Montero,Y.G. Smeyers Pdf

The present volume gathers a series of selected and updated contributions presented at the International Symposium on Applied Theoretical Chemistry held in Havana, Cuba, July 2-6, 1990. This Symposium was intended to illustrate current applications of Theoretical Chemistry in different fields of Physical Chemistry. Theoretical Chemistry has become a powerful tool of investigation in all areas of Chemistry, Biochemistry, and Physical Chemistry. The plenary lectures given in the Symposium were classified into four topics: Atom-Surface Interactions, Chemical Reaction Mechanisms, Molecular Structure and Properties, and Molecular Spectroscopy. We retain the same division in this volume. Over 60 scientists from Cuba, Finland, France, Germany, Great-Britain, Hungary, Italy, Spain, Sweden, USA, USSR, and Venezuela participated in the Conference. Twenty plenary lectures were given by distinguished members of the international scientific community. Furthermore, a large number of posters were presented by younger experts in various fields of Theoretical Chemistry. This International Symposium was organized by the Faculty of Chemistry of the University of Havana and the Cuban Chemical Society. It was an opportunity to bring together in Havana several outstanding scientists from various countries of the world. Havana is worldwide renown for its wonderful climate, the hospitality of its inhabitants, and the proximity of beautiful touring resorts.

Applied Theoretical Organic Chemistry

Dean J. Tantillo

Author : Dean J. Tantillo
Publisher : Wspc (Europe)
Page : 0 pages
File Size : 50,8 Mb
Release : 2018
Category : Science
ISBN : 1786344084

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Applied Theoretical Organic Chemistry by Dean J. Tantillo Pdf

Computational Chemistry: Reviews Of Current Trends, Vol. 9

Jerzy Leszczynski

Author : Jerzy Leszczynski
Publisher : World Scientific
Page : 258 pages
File Size : 49,9 Mb
Release : 2005-05-30
Category : Science
ISBN : 9789814481397

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Computational Chemistry: Reviews Of Current Trends, Vol. 9 by Jerzy Leszczynski Pdf

Vast progress in the area of computational chemistry has been achieved in the last decade. Theoretical methods such as quantum mechanics, molecular dynamics and statistical mechanics have been successfully used to characterize chemical systems and to design new materials, drugs and chemicals. The reviews presented in this volume discuss the current advances in computational methodologies and their applications. The areas covered include materials science, nanotechnology, inorganic and biological systems. The major thrust of the book is to bring timely overviews of new findings and methods applied in the rapidly changing field of computational chemistry.

Practical Aspects of Computational Chemistry I

Jerzy Leszczynski,Manoj Shukla

Author : Jerzy Leszczynski,Manoj Shukla
Publisher : Springer Science & Business Media
Page : 687 pages
File Size : 51,8 Mb
Release : 2012-01-13
Category : Science
ISBN : 9789400709188

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Practical Aspects of Computational Chemistry I by Jerzy Leszczynski,Manoj Shukla Pdf

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 Computational Chemistry (CCTCC)” to which all authors have participated and contributed to its success. This volume poses (and answers) important questions of interest to the computational chemistry community and beyond. What is the historical background of the “Structural Chemistry”? Is there any way to avoid the problem of intruder state in the multi-reference formulation? What is the recent progress on multi-reference coupled cluster theory? Starting with a historical account of structural chemistry, the book focuses on the recent advances made in promising theories such as many body Brillouin-Wigner theory, multireference state-specific coupled cluster theory, relativistic effect in chemistry, linear and nonlinear optical properties of molecules, solution to Kohn-Sham problem, electronic structure of solid state materials, development of model core potential, quantum Monte Carlo method, nano and molecular electronics, dynamics of photodimerization and excited states, intermolecular interactions, hydrogen bonding and non-hydrogen bonding interactions, conformational flexibility, metal cations in zeolite catalyst and interaction of nucleic acid bases with minerals. Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problem of chemical and physical importance. This book will provide valuable information to undergraduate, graduate, and PhD students as well as to established researchers.

Practical Aspects of Computational Chemistry V

Jerzy Leszczynski,Manoj K. Shukla

Author : Jerzy Leszczynski,Manoj K. Shukla
Publisher : Springer Nature
Page : 292 pages
File Size : 54,8 Mb
Release : 2021-10-21
Category : Science
ISBN : 9783030832445

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Practical Aspects of Computational Chemistry V by Jerzy Leszczynski,Manoj K. Shukla Pdf

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.

Practical Aspects of Computational Chemistry III

Jerzy Leszczynski,Manoj K. Shukla

Author : Jerzy Leszczynski,Manoj K. Shukla
Publisher : Springer Science & Business
Page : 440 pages
File Size : 42,5 Mb
Release : 2014-04-23
Category : Science
ISBN : 9781489974457

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Practical Aspects of Computational Chemistry III by Jerzy Leszczynski,Manoj K. Shukla Pdf

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 physics. The title mirrors the name of the annual international conference “Conference on Current Trends on Computational Chemistry” (CCTCC) which has become a popular discussion ground for eminent Theoretical and Computational Chemists and has been honored by the presence of several Nobel Laureates. Practical Aspects of Computational Chemistry III is aimed at 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. The book is a valuable resource for undergraduate, graduate and PhD students as well as established researchers.

Computational Chemistry

Jerzy Leszczynski

Author : Jerzy Leszczynski
Publisher : World Scientific
Page : 288 pages
File Size : 49,7 Mb
Release : 1996
Category : Science
ISBN : 9810225725

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Computational Chemistry by Jerzy Leszczynski Pdf

This book presents an overview of recent progress in computational techniques as well as examples of the application of existing computational methods in different areas of chemistry, physics, and biochemistry. Introductory chapters cover a broad range of fundamental topics, including: state-of-the-art basis set expansion methods for computing atomic and molecular electronic structures based on the use of relativistic quantum mechanics; the most recent developments in Hartree-Fock methods, particularly in techniques suited for very large systems; the current analysis of the solute-solvent free energy of interaction and the physical bases used to evaluate the electrostatic, cavitation, and dispersion terms; an introduction to the additive fuzzy electron density fragmentation scheme within various ab initio Hartree-Fock quantum-chemical computational schemes, which has provided the means for generating representative molecular fragment densities characteristic to their local environment within a molecule. This book also features a review of recent ab initio calculations on the structure and interactions of DNA bases, a chapter on computational approaches to the design of safer drugs and their molecular properties, and a systematic conceptual study on a route which allows one to stuff fullerenes.

Reviews in Computational Chemistry, Volume 17

Kenny B. Lipkowitz,Donald B. Boyd

Author : Kenny B. Lipkowitz,Donald B. Boyd
Publisher : John Wiley & Sons
Page : 431 pages
File Size : 40,5 Mb
Release : 2003-05-08
Category : Science
ISBN : 9780471458814

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Reviews in Computational Chemistry, Volume 17 by Kenny B. Lipkowitz,Donald B. Boyd Pdf

Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and cellular automata modeling, as well as an extensive bibliography of computational chemistry books. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."—JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."—JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reviews in Computational Chemistry, Volume 9

Kenny B. Lipkowitz,Donald B. Boyd

Author : Kenny B. Lipkowitz,Donald B. Boyd
Publisher : John Wiley & Sons
Page : 318 pages
File Size : 41,5 Mb
Release : 2009-09-22
Category : Science
ISBN : 9780470126134

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Reviews in Computational Chemistry, Volume 9 by Kenny B. Lipkowitz,Donald B. Boyd Pdf

An "Computational Chemistry" führt heute in den meisten Disziplinen chemischer Forschung kaum noch ein Weg vorbei. Die Bände 8 und 9 der erfolgreichen Reihe 'Reviews in Computational Chemistry' helfen Ihnen durch ihr gewohnt verständliches, mathematisch nicht überladenes Konzept, den Überblick über Methoden und Programmen zu behalten - gerade dann, wenn Sie sich nicht täglich mit Quantenchemie und Großrechnern beschäftigen! Schritt für Schritt werden Hintergründe und Theorie von Molecular Modeling, CAMD, Quantenchemie, Molekülmechanik und -dynamik sowie Struktur-Aktivitäts-Beziehungen (QSAR) erklärt, Anwendungsgebiete, Vor- und Nachteile diskutiert. Der Interessent findet aktuellste Literaturangaben. - Nicht nur für Bibliotheken geeignet!

Practical Aspects of Computational Chemistry II

Jerzy Leszczynski,Manoj Shukla

Author : Jerzy Leszczynski,Manoj Shukla
Publisher : Springer Science & Business Media
Page : 550 pages
File Size : 45,7 Mb
Release : 2012-07-09
Category : Science
ISBN : 9789400709232

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Practical Aspects of Computational Chemistry II by Jerzy Leszczynski,Manoj Shukla Pdf

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 twentieth anniversary of the “Conference on Current Trends in Computational Chemistry (CCTCC)” to success of which all authors contributed. Starting with the recent development of modeling of solvation effect using the Polarizable Continuum Model (PCM) at the Coupled-Cluster level and the effects of extreme pressure on the molecular properties within the PCM framework, this volume focuses on the association/dissociation of ion pairs in binary solvent mixtures, application of graph theory to determine the all possible structures and temperature-dependent distribution of water cluster, generalized-ensemble algorithms for the complex molecular simulation, QM/MD based investigation of formation of different nanostructures under nonequilibrium conditions, quantum mechanical study of chemical reactivity of carbon nanotube, covalent functionalization of single walled-carbon nanotube, designing of functional materials, importance of long-range dispersion interaction to study nanomaterials, recent advances in QSPR/QSAR analysis of nitrocompounds, prediction of physico-chemical properties of energetic materials, electronic structure and properties of 3d transition metal dimers, the s-bond activation reactions by transition metal complexes, theoretical modeling of environmental mercury depletion reaction, organolithium chemistry and computational modeling of low-energy electron induced DNA damage. Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problems of chemical and physical importance. This book provides valuable information to undergraduate, graduate, and PhD students as well as to established researchers. Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problems of chemical and physical importance. This book provides valuable information to undergraduate, graduate, and PhD students as well as to established researchers.

Computational Chemistry

Jerzy Leszczynski

Author : Jerzy Leszczynski
Publisher : World Scientific
Page : 258 pages
File Size : 41,6 Mb
Release : 2005
Category : Computers
ISBN : 9789812560971

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Computational Chemistry by Jerzy Leszczynski Pdf

"Vast progress in the area of computational chemistry has been achieved in the last decade. Theoretical methods such as quantum mechanics, molecular dynamics and statistical mechanics have been successfully used to characterize chemical systems and to design new materials, drugs and chemicals. The reviews presented in this volume discuss the current advances in computational methodologies and their applications. The areas covered include materials science, nanotechnology, inorganic and biological systems. The major thrust of the book is to bring timely overviews of new findings and methods applied in the rapidly changing field of computational chemistry."--BOOK JACKET.

Computational Chemistry: Reviews of Current Trends

Jerzy Leszczynski

Author : Jerzy Leszczynski
Publisher : World Scientific
Page : 304 pages
File Size : 41,8 Mb
Release : 1999-11-05
Category : Science
ISBN : 9789814494540

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Computational Chemistry: Reviews of Current Trends by Jerzy Leszczynski Pdf

This volume presents a balanced blend of methodological and applied contributions. It supplements well the first three volumes of the series, revealing results of current research in computational chemistry. It also reviews the topographical features of several molecular scalar fields. A brief discussion of topographical concepts is followed by examples of their application to several branches of chemistry. The size of a basis set applied in a calculation determines the amount of computer resources necessary for a particular task. The details of a common strategy — the ab initio model potential method — which could be used to minimize such a task are revealed in the subsequent contribution. Such an approach is applied to atoms, molecules and solids. Two chapters are devoted to the prediction of solvent effects in biological systems. These effects are significant for interactions of nucleic acid bases and crucial for an evaluation of the free energies that govern the associations of macromolecules in aqueous solutions. A chapter on the developments and applications of the multireference Moller–Plesset method could be used as a reference in theoretical studies of systems where both the dynamical and nondynamical correlation effects should be accounted for. This technique is an efficient tool in such investigations. An explosive application of computational techniques — studies of detonation initiation and sensitivity in energetic compounds — is discussed in detail in the last chapter. The computational treatment of such unstable compounds allows the prediction of their crucial properties without being subject to their destructive forces. Contents:Topography of Atomic and Molecular Scalar Fields (S R Gadre)The Ab Initio Model Potential Method: A Common Strategy for Effective Core Potential and Embedded Cluster Calculations (L Seijo & Z Barandiaran)Continuum Models of Macromolecular Association in Aqueous Solution (M A Olson)Interactions of Nucleic Acid Bases: The Role of Solvent (M Orozco et al.)Recent Advances in Multireference Møller–Plesset Method (K Hirao et al.)Detonation Initiation and Sensitivity in Energetic Compounds: Some Computational Treatments (P Politzer & H E Alper) Readership: Graduate students and researchers in computational chemistry. Keywords:Continuum Model;Protein-Protein Association;Protein-Nucleic Acid Binding;Free Energy of Complex Formation;Molecular Recognition;Poisson-Boltzmann Equation;Dielectric Models;Solvation;Hydrophobic Effect;Protein Reorganization;ECP;AIMP;Core Potential;Embedding Potential;Model Potential;Ab Initio;Embedded Cluster;Relativistic;Impurity;Doped Crystal

Computational Chemistry

Jerzy Leszczynski

Author : Jerzy Leszczynski
Publisher : World Scientific
Page : 312 pages
File Size : 50,9 Mb
Release : 1999
Category : Science
ISBN : 9810240007

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Computational Chemistry by Jerzy Leszczynski Pdf

A blend of methodological and applied contributions on computational chemistry. It explores research results and the topographical features of several molecular scalar fields. A discussion of topographical concepts is followed by examples of their application to several branches of chemistry.

High-Performance Materials and Engineered Chemistry

Francisco Torrens,Devrim Balköse,Sabu Thomas

Author : Francisco Torrens,Devrim Balköse,Sabu Thomas
Publisher : CRC Press
Page : 404 pages
File Size : 53,8 Mb
Release : 2018-03-12
Category : Science
ISBN : 9781351741378

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High-Performance Materials and Engineered Chemistry by Francisco Torrens,Devrim Balköse,Sabu Thomas Pdf

This volume brings together innovative research, new concepts, and novel developments in the application of new tools for chemical and materials engineers. It contains significant research, reporting new methodologies and important applications in the fields of chemical engineering as well as the latest coverage of chemical databases and the development of new methods and efficient approaches for chemists. This authoritative reference source provides the latest scholarly research on the use of applied concepts to enhance the current trends and productivity in chemical engineering. Highlighting theoretical foundations, real-world cases, and future directions, this book is ideally designed for researchers, practitioners, professionals, and students of materials chemistry and chemical engineering. The volume explains and discusses new theories and presents case studies concerning material and chemical engineering. The book is divided into several sections, covering: Advanced Materials Chemoinformatics, Computational Chemistry, and Smart Technologies Analytical and Experimental Techniques

Applied Theoretical Organic Chemistry

Tantillo Dean J

Author : Tantillo Dean J
Publisher : World Scientific
Page : 624 pages
File Size : 52,8 Mb
Release : 2018-03-07
Category : Science
ISBN : 9781786344106

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Applied Theoretical Organic Chemistry by Tantillo Dean J Pdf

This book provides state-of-the-art information on how studies in applied theoretical organic chemistry are conducted. It highlights the many approaches and tools available to those interested in using computational chemistry to predict and rationalize structures and reactivity of organic molecules. Chapters not only describe theoretical techniques in detail, but also describe recent applications and offer practical advice. Authored by many of the world leaders in the field of applied theoretical chemistry, this book is perfect for both practitioners of computational chemistry and synthetic and mechanistic organic chemists curious about applying computational techniques to their research. Contents: Modeling Organic Reactions — General Approaches, Caveats, and Concerns (Stephanie R Hare, Brandi M Hudson and Dean J Tantillo)Overview of Computational Methods for Organic Chemists (Edyta M Greer and Kitae Kwon)Brief History of Applied Theoretical Organic Chemistry (Steven M Bachrach)Solvation (Carlos Silva Lopez and Olalla Nieto Faza)Conformational Searching for Complex, Flexible Molecules (Alexander C Brueckner, O Maduka Ogba, Kevin M Snyder, H Camille Richardson and Paul Ha-Yeon Cheong)NMR Prediction (Kelvin E Jackson and Robert S Paton)Energy Decomposition Analysis and Related Methods (Israel Fernández)Systems with Extensive Delocalization (L Zoppi and K K Baldridge)Modern Treatments of Aromaticity (Judy I-Chia Wu)Weak Intermolecular Interactions (Rajat Maji and Steven E Wheeler)Predicting Reaction Pathways from Reactants (Romain Ramozzi, W M C Sameera and Keiji Morokuma)Unusual Potential Energy Surfaces and Nonstatistical Dynamic Effects (Charles Doubleday)The Distortion/Interaction Model for Analysis of Activation Energies of Organic Reactions (K N Houk, Fang Liu, Yun-Fang Yang and Xin Hong)Spreadsheet-Based Computational Predictions of Isotope Effects (O Maduka Ogba, John D Thoburn and Daniel J O'Leary)Stereoelectronic Effects: Analysis by Computational and Theoretical Methods (Gabriel dos Passos Gomes and Igor Alabugin)pKa Prediction (Yijie Niu and Jeehiun K Lee)Issues Particular to Organometallic Reactions (Gang Lu, Huiling Shao, Humair Omer and Peng Liu)Computationally Modeling Nonadiabatic Dynamics and Surface Crossings in Organic Photoreactions (Arthur Winter)Challenges in Predicting Stereoselectivity (Elizabeth H Krenske) Readership: Practitioners of computational chemistry and synthetic and mechanistic organic chemists curious about applying computational techniques to their research. Keywords: Organic Chemistry;Theoretical Chemistry;Stereoselectivity;NMR Prediction;pKa Prediction;Organic PhotoreactionsReview: Key Features: A particular strength is the mix of theoretical background, informative examples and practical advice providedChapters are authored by many of world leaders in the field of applied theoretical chemistry

Trends In Applied Theoretical Chemistry

Trends in Applied Theoretical Chemistry by L.A. Montero,Y.G. Smeyers Pdf

Applied Theoretical Organic Chemistry by Dean J. Tantillo Pdf

Computational Chemistry: Reviews Of Current Trends, Vol. 9 by Jerzy Leszczynski Pdf

Practical Aspects of Computational Chemistry I by Jerzy Leszczynski,Manoj Shukla Pdf

Practical Aspects of Computational Chemistry V by Jerzy Leszczynski,Manoj K. Shukla Pdf

Practical Aspects of Computational Chemistry III by Jerzy Leszczynski,Manoj K. Shukla Pdf

Computational Chemistry by Jerzy Leszczynski Pdf

Reviews in Computational Chemistry, Volume 17 by Kenny B. Lipkowitz,Donald B. Boyd Pdf

Reviews in Computational Chemistry, Volume 9 by Kenny B. Lipkowitz,Donald B. Boyd Pdf

Practical Aspects of Computational Chemistry II by Jerzy Leszczynski,Manoj Shukla Pdf

Computational Chemistry by Jerzy Leszczynski Pdf

Computational Chemistry: Reviews of Current Trends by Jerzy Leszczynski Pdf

Computational Chemistry by Jerzy Leszczynski Pdf

High-Performance Materials and Engineered Chemistry by Francisco Torrens,Devrim Balköse,Sabu Thomas Pdf

Applied Theoretical Organic Chemistry by Tantillo Dean J Pdf

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