Trends In Applied Theoretical Chemistry
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Trends In Applied Theoretical Chemistry
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Author : L.A. Montero
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Trends In Applied Theoretical Chemistry written by L.A. Montero and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
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.
Practical Aspects Of Computational Chemistry V
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Author : Jerzy Leszczynski
language : en
Publisher: Springer Nature
Release Date : 2021-10-21
Practical Aspects Of Computational Chemistry V written by Jerzy Leszczynski and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-10-21 with Science categories.
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.
Computational Chemistry Reviews Of Current Trends Vol 9
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Author : Jerzy Leszczynski
language : en
Publisher: World Scientific
Release Date : 2005-05-30
Computational Chemistry Reviews Of Current Trends Vol 9 written by Jerzy Leszczynski and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005-05-30 with Science categories.
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 Ii
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Author : Jerzy Leszczynski
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-07-09
Practical Aspects Of Computational Chemistry Ii written by Jerzy Leszczynski and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-07-09 with Science categories.
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 Reviews Of Current Trends Vol 4
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Author : Shridhar R Gadre
language : en
Publisher: World Scientific
Release Date : 1999-11-05
Computational Chemistry Reviews Of Current Trends Vol 4 written by Shridhar R Gadre and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999-11-05 with Science categories.
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.
Practical Aspects Of Computational Chemistry I
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Author : Jerzy Leszczynski
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-01-13
Practical Aspects Of Computational Chemistry I written by Jerzy Leszczynski and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-01-13 with Science categories.
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 Iii
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Author : Jerzy Leszczynski
language : en
Publisher: Springer Science & Business
Release Date : 2014-04-23
Practical Aspects Of Computational Chemistry Iii written by Jerzy Leszczynski and has been published by Springer Science & Business this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-04-23 with Science categories.
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
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Author : Jerzy Leszczynski
language : en
Publisher: World Scientific
Release Date : 2005
Computational Chemistry written by Jerzy Leszczynski and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005 with Computers categories.
"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
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Author : Jerzy Leszczynski
language : en
Publisher: World Scientific
Release Date : 1999
Computational Chemistry written by Jerzy Leszczynski and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999 with Science categories.
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.
Quantum Chemistry Research Trends
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Author : Mikas P. Kaisas
language : en
Publisher:
Release Date : 2007
Quantum Chemistry Research Trends written by Mikas P. Kaisas and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007 with Science categories.
Quantum chemistry is a branch of theoretical chemistry, which applies quantum mechanics and quantum field theory to address issues and problems in chemistry. The description of the electronic behaviour of atoms and molecules as pertaining to their reactivity is one of the applications of quantum chemistry. Quantum chemistry lies on the border between chemistry and physics, and significant contributions have been made by scientists from both fields. It has a strong and active overlap with the field of atomic physics and molecular physics, as well as physical chemistry. This book presents leading research in the field.