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| energy decomposition analysis software: The Fragment Molecular Orbital Method Dmitri Fedorov, Kazuo Kitaura, 2009-05-14 Answering the need to facilitate quantum-chemical calculations of systems with thousands of atoms, Kazuo Kitaura and his coworkers developed the Fragment Molecular Orbital (FMO) method in 1999. Today, the FMO method can be applied to the study of whole proteins and protein-ligand interactions, and is extremely effective in calculating the propertie |
| energy decomposition analysis software: Free Energy Calculations Christophe Chipot, Andrew Pohorille, 2007-01-08 Free energy constitutes the most important thermodynamic quantity to understand how chemical species recognize each other, associate or react. Examples of problems in which knowledge of the underlying free energy behaviour is required, include conformational equilibria and molecular association, partitioning between immiscible liquids, receptor-drug interaction, protein-protein and protein-DNA association, and protein stability. This volume sets out to present a coherent and comprehensive account of the concepts that underlie different approaches devised for the determination of free energies. The reader will gain the necessary insight into the theoretical and computational foundations of the subject and will be presented with relevant applications from molecular-level modelling and simulations of chemical and biological systems. Both formally accurate and approximate methods are covered using both classical and quantum mechanical descriptions. A central theme of the book is that the wide variety of free energy calculation techniques available today can be understood as different implementations of a few basic principles. The book is aimed at a broad readership of graduate students and researchers having a background in chemistry, physics, engineering and physical biology. |
| energy decomposition analysis software: Computational Science and Its Applications – ICCSA 2024 Workshops Osvaldo Gervasi, |
| energy decomposition analysis software: Complementary Bonding Analysis Simon Grabowsky, 2021-04-06 As chemical bonds are not observable, there are various theories and models for their description. This book presents a selection of conceptually very different and historically competing views on chemical bonding analysis from quantum chemistry and quantum crystallography. It not only explains the principles and theories behind the methods, but also provides practical examples of how to derive bonding descriptors with modern software and of how to interpret them. |
| energy decomposition analysis software: Chemical Bonding at Surfaces and Interfaces Anders Nilsson, Lars G.M. Pettersson, Jens Norskov, 2011-08-11 Molecular surface science has made enormous progress in the past 30 years. The development can be characterized by a revolution in fundamental knowledge obtained from simple model systems and by an explosion in the number of experimental techniques. The last 10 years has seen an equally rapid development of quantum mechanical modeling of surface processes using Density Functional Theory (DFT). Chemical Bonding at Surfaces and Interfaces focuses on phenomena and concepts rather than on experimental or theoretical techniques. The aim is to provide the common basis for describing the interaction of atoms and molecules with surfaces and this to be used very broadly in science and technology. The book begins with an overview of structural information on surface adsorbates and discusses the structure of a number of important chemisorption systems. Chapter 2 describes in detail the chemical bond between atoms or molecules and a metal surface in the observed surface structures. A detailed description of experimental information on the dynamics of bond-formation and bond-breaking at surfaces make up Chapter 3. Followed by an in-depth analysis of aspects of heterogeneous catalysis based on the d-band model. In Chapter 5 adsorption and chemistry on the enormously important Si and Ge semiconductor surfaces are covered. In the remaining two Chapters the book moves on from solid-gas interfaces and looks at solid-liquid interface processes. In the final chapter an overview is given of the environmentally important chemical processes occurring on mineral and oxide surfaces in contact with water and electrolytes. - Gives examples of how modern theoretical DFT techniques can be used to design heterogeneous catalysts - This book suits the rapid introduction of methods and concepts from surface science into a broad range of scientific disciplines where the interaction between a solid and the surrounding gas or liquid phase is an essential component - Shows how insight into chemical bonding at surfaces can be applied to a range of scientific problems in heterogeneous catalysis, electrochemistry, environmental science and semiconductor processing - Provides both the fundamental perspective and an overview of chemical bonding in terms of structure, electronic structure and dynamics of bond rearrangements at surfaces |
| energy decomposition analysis software: Superhalogens and Superalkalis Pratim Kumar Chattaraj, Ambrish Kumar Srivastava, 2024-04-15 Superhalogens and Superalkalis is a comprehensive volume designed as the go-to resource on the exciting and evolving topics of these special classes of atomic clusters and the acid salt that results from their interactions. The book details how these substances possess not only unusual structures but also unique properties which can be exploited for various applications. Superhalogens’ strong oxidizing capacity, resulting from their high-electron affinity, leads to their applications in the design of superacids, organic superconductors, and ionic liquids. The low ionization energy of superalkalis enables them to act as strong reducing agents, making them useful in the design of superbases and alkalides. Illustrated throughout, this timely book provides an overview of the research and development on these and other aspects of superhalogen and superalkalis. Key features: Offers a basic introduction of superatoms that is accessible for readers to understand Includes extensive study questions after each chapter Provides a systematic presentation of the existing literature on this increasingly trending topic Presents the latest developments in the field, offering readers state-of-art knowledge This book is a key reference guide for graduate students, postdocs, upper-level undergraduate students, academic professionals, and researchers who are interested in this fascinating topic. |
| energy decomposition analysis software: Complex, Intelligent and Software Intensive Systems Leonard Barolli, Aneta Poniszewska-Maranda, Tomoya Enokido, 2020-06-10 This book explores three interwoven and challenging areas of research and development for future ICT-enabled applications: software intensive systems, complex systems and intelligent systems. Software intensive systems are systems that extensively interact with other systems, sensors, actuators, devices and users. More and more domains are now employing software intensive systems, e.g. the automotive sector, telecommunication systems, embedded systems in general, industrial automation systems and business applications. Moreover, the outcome of web services offers a new platform for enabling software intensive systems. Complex systems research is focused on the overall understanding of systems rather than their components. Complex systems are very much characterized by the changing environments in which they operate through their multiple internal and external interactions. They evolve and adapt through (internal and external) dynamic interactions. The development of intelligent systems and agents, which is increasingly characterized by the use of ontologies, can be beneficial for software intensive systems and complex systems alike. Accordingly, recent research in the areas of intelligent systems, robotics, neuroscience, artificial intelligence, and the cognitive sciences is essential to the future development of software intensive and complex systems. |
| energy decomposition analysis software: Computational Studies Ambrish Kumar Srivastava, 2024-08-06 The book covers a diverse range of topics based on computational studies, including modeling and simulations based on quantum chemical studies and molecular dynamics (MD) simulations. It contains quantum chemical studies on several molecules, including biologically relevant molecules and liquid crystals and various aspects of superatomic clusters including superalkalis and superhalogens. It gives an overview of MD simulations and their applications on biomolecular systems such as HIV-1 protease and integrase. Features: Includes first principle methods, density functional theory, as well as molecular dynamics simulations. Explores quantum chemical studies on several molecules. Gives readers an overview of the power of computation. Discusses superatomic clusters, superalkalis, and superhalogens. Covers themes from molecules, clusters, materials, as well as biophysical systems. This book is aimed at researchers and graduate students in materials science and computational and theoretical chemistry. |
| energy decomposition analysis software: Changing the Perspectives of Noble Gas Reactivity Sudip Pan, Pratim Kumar Chattaraj, Gabriel Merino, 2021-05-28 |
| energy decomposition analysis software: Energy in Agroecosystems Casado, Manuel Gonzalez de Molina, 2017-01-12 Energy in Agroecosystems: A Tool for Assessing Sustainability is the first book on energy analysis that is up-to-date and specifically dedicated to agriculture. It is written from an agroecological perspective and goes beyond the conventional analysis of the efficient use of energy. The book provide a methodological guide to assess energy efficiency and sustainability from an eco-energetic point of view. Case studies from both Europe and America, which are representative of today’s most used scales of analysis (crop, farm, local or national) and the different farm management practices (traditional, industrialized, and contemporary organic), apply this methodology This book will be of primary interest to researchers, practitioners, and students working in the areas of agroecology, sustainable agriculture, environmental science, energy analysis, natural resources management, rural development and international development. |
| energy decomposition analysis software: Computational Chemistry , 2019-02-20 Computational Chemistry, Volume 73, the latest release in the Advances in Inorganic Chemistry series, presents timely and informative summaries on current progress in a variety of subject areas. This acclaimed serial features reviews written by experts in the field, serving as an indispensable reference to advanced researchers that empowers readers to pursue new developments in each field. Users will find this to be a comprehensive overview of recent findings and trends from the last decade that covers various kinds of inorganic topics, from theoretical oriented supramolecular chemistry, to the quest for accurate calculations of spin states in transition metals. - Features comprehensive reviews on the latest developments in computational studies in inorganic chemistry - Includes contributions from leading experts in the field of inorganic reaction mechanisms - Serves as an indispensable reference to advanced researchers in many related fields |
| energy decomposition analysis software: Valency and Bonding Frank Weinhold, Clark R. Landis, 2005-06-17 The first modernized overview of chemical valency and bonding theory, based on current computational technology. |
| energy decomposition analysis software: Complementary Bonding Analysis Simon Grabowsky, 2021-04-06 As chemical bonds are not observable, there are various theories and models for their description. This book presents a selection of conceptually very different and historically competing views on chemical bonding analysis from quantum chemistry and quantum crystallography. It not only explains the principles and theories behind the methods, but also provides practical examples of how to derive bonding descriptors with modern software and of how to interpret them. |
| energy decomposition analysis software: Simulating Enzyme Reactivity Inaki Tunon, Vicent Moliner, 2016-11-16 The simulation of enzymatic processes is a well-established field within computational chemistry, as demonstrated by the 2013 Nobel Prize in Chemistry. It has been attracting increasing attention in recent years due to the potential applications in the development of new drugs or new environmental-friendly catalysts. Featuring contributions from renowned authors, including Nobel Laureate Arieh Warshel, this book explores the theories, methodologies and applications in simulations of enzyme reactions. It is the first book offering a comprehensive perspective of the field by examining several different methodological approaches and discussing their applicability and limitations. The book provides the basic knowledge for postgraduate students and researchers in chemistry, biochemistry and biophysics, who want a deeper understanding of complex biological process at the molecular level. |
| energy decomposition analysis software: Righting Software Juval Löwy, 2019-11-27 Right Your Software and Transform Your Career Righting Software presents the proven, structured, and highly engineered approach to software design that renowned architect Juval Löwy has practiced and taught around the world. Although companies of every kind have successfully implemented his original design ideas across hundreds of systems, these insights have never before appeared in print. Based on first principles in software engineering and a comprehensive set of matching tools and techniques, Löwy’s methodology integrates system design and project design. First, he describes the primary area where many software architects fail and shows how to decompose a system into smaller building blocks or services, based on volatility. Next, he shows how to flow an effective project design from the system design; how to accurately calculate the project duration, cost, and risk; and how to devise multiple execution options. The method and principles in Righting Software apply regardless of your project and company size, technology, platform, or industry. Löwy starts the reader on a journey that addresses the critical challenges of software development today by righting software systems and projects as well as careers—and possibly the software industry as a whole. Software professionals, architects, project leads, or managers at any stage of their career will benefit greatly from this book, which provides guidance and knowledge that would otherwise take decades and many projects to acquire. Register your book for convenient access to downloads, updates, and/or corrections as they become available. See inside book for details. |
| energy decomposition analysis software: Exploring Chemistry with Electronic Structure Methods James B. Foresman, AEleen Frisch, 1996 |
| energy decomposition analysis software: New Directions in the Modeling of Organometallic Reactions Agustí Lledós, Gregori Ujaque, 2020-11-05 This book focuses on the computational modeling of organometallic reactivity. In recent years, computational methods, particularly those based on Density Functional Theory (DFT) have been fully incorporated into the toolbox of organometallic chemists’ methods. Nowadays, energy profiles of multistep processes are routinely calculated, and detailed mechanistic pictures of the reactions arise from these calculations. This type of analysis is increasingly performed even by experimentalists themselves. The volume aims to connect established computational organometallics with the more recent theoretical and methodological developments applied to this field. This would allow broadening of the simulation scope toward emergent organometallic areas (as ligand design or photoactivated processes), to narrow the gap between calculations and experiments (microkinetic models) and even to discover new reactions (automated methods). Given the broad interest and extensive application that computational methods have reached within the organometallic community, this new volume will attract the interest of both experimental and computational organometallic chemists. |
| energy decomposition analysis software: Fragmentation: Toward Accurate Calculations on Complex Molecular Systems Mark S. Gordon, 2017-10-23 Fragmentation: Toward Accurate Calculations on Complex Molecular Systems introduces the reader to the broad array of fragmentation and embedding methods that are currently available or under development to facilitate accurate calculations on large, complex systems such as proteins, polymers, liquids and nanoparticles. These methods work by subdividing a system into subunits, called fragments or subsystems or domains. Calculations are performed on each fragment and then the results are combined to predict properties for the whole system. Topics covered include: Fragmentation methods Embedding methods Explicitly correlated local electron correlation methods Fragment molecular orbital method Methods for treating large molecules This book is aimed at academic researchers who are interested in computational chemistry, computational biology, computational materials science and related fields, as well as graduate students in these fields. |
| energy decomposition analysis software: DFT-Based Studies On Atomic Clusters Ambrish Kumar Srivastava, Ruby Srivastava, 2024-09-03 DFT-Based Studies On Atomic Clusters explores the structures, properties, and applications of a variety of atomic clusters using density functional theory (DFT) methods to offer a simple and comprehensive explanation of the subject. The book is organized into seven chapters. Chapter 1 introduces atomic clusters and provides a quick survey of density functional theory and its role in the study of atomic clusters. Chapter 2 discusses the optimization of atomic clusters using various algorithms. Chapters 3, 4, and 5 cover the applications of DFT methods on chemical interactions involving metal complexes and ions. Chapter 6 is devoted exclusively to molecular clusters for completeness. Chapter 7 concludes the book and provides a perspective on future directions on the subject. Theoretical and practical concepts of DFT methods of the book are systematically and concisely presented with the help of clear language. Several illustrations in the form of graphics and tables are included for the benefit of readers. This reference is intended as a guide for advanced graduate and doctorate level scholars, postdoctoral researchers, and faculty members who are required to understand the application of density functional theory for explaining the properties of atomic clusters as part of foundational coursework or supplementary reading. |
| energy decomposition analysis software: Theoretical Surface Science Axel Groß, 2013-03-09 Recent years have witnessed tremendous progress in the theoretical treatment of surfaces and processes on surfaces. A variety of surface properties can now be described from first principles, i.e. without invoking any empirical parameters. In this book the theoretical concepts and computational tools necessary and relevant for a microscopic approach to the theoretical description of surface science is presented. Based on the fundamental theoretical entity, the Hamiltonian, a hierarchy of theoretical methods is introduced. Furthermore, a detailed discussion of surface phenomena is given and comparisons made to experimental results made, making the book suitable for both graduate students and for experimentalists seeking an overview of the theoretical concepts in surface science. |
| energy decomposition analysis software: Fragmentation: Toward Accurate Calculations on Complex Molecular Systems Mark S. Gordon, 2017-08-02 Fragmentation: Toward Accurate Calculations on Complex Molecular Systems introduces the reader to the broad array of fragmentation and embedding methods that are currently available or under development to facilitate accurate calculations on large, complex systems such as proteins, polymers, liquids and nanoparticles. These methods work by subdividing a system into subunits, called fragments or subsystems or domains. Calculations are performed on each fragment and then the results are combined to predict properties for the whole system. Topics covered include: Fragmentation methods Embedding methods Explicitly correlated local electron correlation methods Fragment molecular orbital method Methods for treating large molecules This book is aimed at academic researchers who are interested in computational chemistry, computational biology, computational materials science and related fields, as well as graduate students in these fields. |
| energy decomposition analysis software: Frontiers of Quantum Chemistry Marek J. Wójcik, Hiroshi Nakatsuji, Bernard Kirtman, Yukihiro Ozaki, 2017-11-06 The purpose of this book is to convey to the worldwide scientific community the rapid and enthusiastic progress of state-of-the-art quantum chemistry. Quantum chemistry continues to grow with remarkable success particularly due to rapid progress in supercomputers. The usefulness of quantum chemistry is almost limitless. Its application covers not only physical chemistry but also organic and inorganic chemistry, physics, and life sciences. This book deals with all of these topics. Frontiers of Quantum Chemistry is closely related to the symposium of the same name held at Kwansei Gakuin University at Nishinomiya, Japan, in November 2015. The book's contributors, however, include not only invited speakers at the symposium but also many other distinguished scientists from wide areas of quantum chemistry around the world. |
| energy decomposition analysis software: Theoretical and Quantum Chemistry at the Dawn of the 21st Century Tanmoy Chakraborty, Ramon Carbo-Dorca, 2018-06-19 This volume, edited by a well-known specialist in the field of theoretical chemistry, gathers together a selection of papers on theoretical chemistry within the themes of mathematical, computational, and quantum chemistry. The authors present a rich assembly of some of the most important current research in the field of quantum chemistry in modern times. In Quantum Chemistry at the Dawn of the 21st Century, the editors aim to replicate the tradition of the fruitful Girona Workshops and Seminars, held at the University of Girona, Italy, annually for many years, which offered important scientific gatherings focusing on quantum chemistry. This volume, like the workshops, showcases a large variety of quantum chemical contributions from different points of view from some of the leading scientists in the field today. This unique volume does not pretend to provide a complete overview of quantum chemistry, but it does provide a broad set of contributions by some of the leading scientists on the field, under the expert editorship of two leaders in the field. |
| energy decomposition analysis software: Computational Quantum Chemistry Joseph J. W. McDouall, 2013 Computational Quantum Chemistry presents computational electronic structure theory as practiced in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the conventional chemistry education. This professional reference book provides a comprehensive guide to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five sections, each covering a major aspect of the field and with its own introduction. Molecular properties and relativistic effects are also discussed. An appendix describes software packages and website for further reading to enhance the knowledge gained from the book. Professor McDouall has more than 20 years experience in theoretical chemistry; as a reader at the University of Manchester his research interests include the application of quantum chemical methods to the elucidation of chemical problems and the development and implementation of electronic structure methods that permit the accurate prediction of chemical structures and molecular properties. |
| energy decomposition analysis software: The Chemical Bond Gernot Frenking, Sason Shaik, 2014-06-13 This is the perfect complement to Chemical Bonding - Across the Periodic Table by the same editors, who are two of the top scientists working on this topic, each with extensive experience and important connections within the community. The resulting book is a unique overview of the different approaches used for describing a chemical bond, including molecular-orbital based, valence-bond based, ELF, AIM and density-functional based methods. It takes into account the many developments that have taken place in the field over the past few decades due to the rapid advances in quantum chemical models and faster computers. |
| energy decomposition analysis software: Modern Avenues in Metal-Nucleic Acid Chemistry Jens Müller, Bernhard Lippert, 2023-04-24 Volume 25, entitled Modern Avenues in Metal-Nucleic Acid Chemistry, of the series Metal Ions in Life Sciences (MILS), provides a timely overview of selected relevant developments in a field which previously had a pronounced focus on fundamental chemistry aspects such as coordination principles, structural chemistry, and consequences for biological processes and disease-related medicinal issues. More recently, also as a consequence of the advent of supramolecular chemistry, advancements in nanochemistry, and new bio-analytical methods, novel aspects of this field have emerged. MILS-25 gives a state-of-the-art account on the present state of research in this field, addressing, among others, porous materials, non-covalent interactions, stimuli-responsive bioconjugates, DNA-templated metal arrays and nanoclusters, genotyping, guanine quadruplexes, and riboswitches. It consists of 15 comprehensive chapters with over 1600 citations, 160 figures (90 of them in color), with key contributions from 40 international experts from Europe, Asia, and America. It is an essential resource for scientists from numerous disciplines, ranging from materials science to biochemistry, by way of classical chemistry and physics. • It offers an update on nucleic acid – metal complex bioconjugates and their applications • It provides an insight into coordination polymers involving nucleic acid components • It covers a wide range of nucleic acids, from DNA duplexes, triplexes and quadruplexes to RNA |
| energy decomposition analysis software: Protein Simulations Valerie Daggett, 2003-11-26 Protein Simulation focuses on predicting how protein will act in vivo. These studies use computer analysis, computer modeling, and statistical probability to predict protein function.* Force Fields* Ligand Binding* Protein Membrane Simulation* Enzyme Dynamics* Protein Folding and unfolding simulations |
| energy decomposition analysis software: Dynamic Mode Decomposition J. Nathan Kutz, Steven L. Brunton, Bingni W. Brunton, Joshua L. Proctor, 2016-11-23 Data-driven dynamical systems is a burgeoning field?it connects how measurements of nonlinear dynamical systems and/or complex systems can be used with well-established methods in dynamical systems theory. This is a critically important new direction because the governing equations of many problems under consideration by practitioners in various scientific fields are not typically known. Thus, using data alone to help derive, in an optimal sense, the best dynamical system representation of a given application allows for important new insights. The recently developed dynamic mode decomposition (DMD) is an innovative tool for integrating data with dynamical systems theory. The DMD has deep connections with traditional dynamical systems theory and many recent innovations in compressed sensing and machine learning. Dynamic Mode Decomposition: Data-Driven Modeling of Complex Systems, the first book to address the DMD algorithm, presents a pedagogical and comprehensive approach to all aspects of DMD currently developed or under development; blends theoretical development, example codes, and applications to showcase the theory and its many innovations and uses; highlights the numerous innovations around the DMD algorithm and demonstrates its efficacy using example problems from engineering and the physical and biological sciences; and provides extensive MATLAB code, data for intuitive examples of key methods, and graphical presentations. |
| energy decomposition analysis software: Analysis of Hydrogen Bonds in Crystals Sławomir J. Grabowski, 2018-09-27 This book is a printed edition of the Special Issue Analysis of Hydrogen Bonds in Crystals that was published in Crystals |
| energy decomposition analysis software: Dual Energy CT in Clinical Practice Thorsten Johnson, Christian Fink, Stefan O. Schönberg, Maximilian F Reiser, 2011-01-18 Dual-energy CT is a novel, rapidly emerging imaging technique which offers important new functional and specific information. In this book, physicists and specialists from different CT manufacturers provide an insight into the technological basis of, and the different approaches to, dual-energy CT. Renowned medical scientists in the field explain the pathophysiological and molecular background of the technique, discuss its applications, provide detailed advice on how to obtain optimal results, and offer hints regarding clinical interpretation. The main focus is on the use of dual-energy CT in daily clinical practice, and individual sections are devoted to imaging of the vascular system, the thorax, the abdomen, and the extremities. Evaluations and recommendations are based on personal experience and peer-reviewed literature. Plenty of carefully chosen high-quality images are included to illustrate the clinical benefits of the technique. |
| energy decomposition analysis software: NASA Tech Briefs , 1993 |
| energy decomposition analysis software: Energy Cultures Michael C. LaBelle, 2020-11-27 This thought-provoking book explores the concept of energy cultures as a means of understanding social and political relations and how energy injustices are created. Using Eastern Europe as an example, it examines the radical transition occurring as the region leaves behind the legacy of the Soviet Union, and the effects of the resulting power struggle between the energy cultures of Russia and the European Union. |
| energy decomposition analysis software: Physics of Surfaces and Interfaces Harald Ibach, 2006-11-18 This graduate-level textbook covers the major developments in surface sciences of recent decades, from experimental tricks and basic techniques to the latest experimental methods and theoretical understanding. It is unique in its attempt to treat the physics of surfaces, thin films and interfaces, surface chemistry, thermodynamics, statistical physics and the physics of the solid/electrolyte interface in an integral manner, rather than in separate compartments. It is designed as a handbook for the researcher as well as a study-text for graduate students. Written explanations are supported by 350 graphs and illustrations. |
| energy decomposition analysis software: Efficient Methods for Preparing Silicon Compounds Herbert W Roesky, 2016-05-12 Efficient Methods for Preparing Silicon Compounds is a unique and valuable handbook for chemists and students involved in advanced studies of preparative chemistry in academia and industry. Organized by the various coordination numbers (from two to six) of the central silicon atom of the reported compounds, this book provides researchers with a handy and immediate reference for any compound or properties needed in the area. Edited by a renowned expert in the field, each chapter explores a different type of compound, thoroughly illustrated with useful schemes and supplemented by additional references. Knowledgeable contributors report on a broad range of compounds on which they have published and which are already used on a broad scale or have the potential to be used in the very near future to develop a new field of research or application in silicon chemistry. - Includes contributions and edits from leading experts in the field - Includes detailed chemical schemes and useful references for each preparative method - Organized by the coordination numbers of the central silicon atom for each compound for easy navigation - Serves as a go-to primer for researchers in novel compositions of silicon matter |
| energy decomposition analysis software: Forecasting: principles and practice Rob J Hyndman, George Athanasopoulos, 2018-05-08 Forecasting is required in many situations. Stocking an inventory may require forecasts of demand months in advance. Telecommunication routing requires traffic forecasts a few minutes ahead. Whatever the circumstances or time horizons involved, forecasting is an important aid in effective and efficient planning. This textbook provides a comprehensive introduction to forecasting methods and presents enough information about each method for readers to use them sensibly. |
| energy decomposition analysis software: Structure, Bonding and Reactivity of Heterocyclic Compounds Frank De Proft, Paul Geerlings, 2014-11-03 The series Topics in Heterocyclic Chemistry presents critical reviews on present and future trends in the research of heterocyclic compounds. Overall the scope is to cover topics dealing with all areas within heterocyclic chemistry, both experimental and theoretical, of interest to the general heterocyclic chemistry community. The series consists of topic related volumes edited by renowned editors with contributions of experts in the field. |
| energy decomposition analysis software: Decomposition Techniques in Mathematical Programming Antonio J. Conejo, Enrique Castillo, Roberto Minguez, Raquel Garcia-Bertrand, 2006-04-28 Optimization plainly dominates the design, planning, operation, and c- trol of engineering systems. This is a book on optimization that considers particular cases of optimization problems, those with a decomposable str- ture that can be advantageously exploited. Those decomposable optimization problems are ubiquitous in engineering and science applications. The book considers problems with both complicating constraints and complicating va- ables, and analyzes linear and nonlinear problems, with and without in- ger variables. The decomposition techniques analyzed include Dantzig-Wolfe, Benders, Lagrangian relaxation, Augmented Lagrangian decomposition, and others. Heuristic techniques are also considered. Additionally, a comprehensive sensitivity analysis for characterizing the solution of optimization problems is carried out. This material is particularly novel and of high practical interest. This book is built based on many clarifying, illustrative, and compu- tional examples, which facilitate the learning procedure. For the sake of cl- ity, theoretical concepts and computational algorithms are assembled based on these examples. The results are simplicity, clarity, and easy-learning. We feel that this book is needed by the engineering community that has to tackle complex optimization problems, particularly by practitioners and researchersinEngineering,OperationsResearch,andAppliedEconomics.The descriptions of most decomposition techniques are available only in complex and specialized mathematical journals, di?cult to understand by engineers. A book describing a wide range of decomposition techniques, emphasizing problem-solving, and appropriately blending theory and application, was not previously available. |
| energy decomposition analysis software: Frustrated Lewis Pairs I Gerhard Erker, Douglas W. Stephan, 2014-07-08 Discovery of Frustrated Lewis Pairs: Intermolecular FLPs for Activation of Small Molecules, by Douglas W. Stephan Intramolecular Frustrated Lewis Pairs: Formation and Chemical Features, by Gerald Kehr, Sina Schwendemann, Gerhard Erker Frustrated Lewis Pair Mediated Hydrogenations, by Douglas W. Stephan, Gerhard Erker Amine-Borane Mediated Metal-Free Hydrogen Activation and Catalytic Hydrogenation, by Victor Sumerin, Konstantin Chernichenko, Felix Schulz, Markku Leskelä, Bernhard Rieger, Timo Repo Hydrogen Activation by Frustrated Lewis Pairs: Insights from Computational Studies, by Tibor András Rokob, Imre Pápai Quantum Chemistry of FLPs and Their Activation of Small Molecules: Methodological Aspects, by Birgitta Schirmer, Stefan Grimme Computational Design of Metal-Free Molecules for Activation of Small Molecules, Hydrogenation, and Hydroamination, by Zhi-Xiang Wang, Lili Zhao, Gang Lu, Haixia Li, Fang Huang Computational Studies of Lewis Acidity and Basicity in Frustrated Lewis Pairs, by Thomas M. Gilbert Solid-State NMR as a Spectroscopic Tool for Characterizing Phosphane - Borane Frustrated Lewis Pairs, by Thomas Wiegand, Hellmut Eckert, Stefan Grimme |
| energy decomposition analysis software: Biotechnology, Agriculture, Environment and Energy Fangli Zheng, 2014-11-18 The 2014 International Conference on Biotechnology, Agriculture, Environment and Energy (ICBAEE 2014) was held May 22-23, 2014 in Beijing, China. The objective of ICBAEE 2014 was to provide a platform for researchers, engineers, academics as well as industry professionals from all over the world to present their research results and development act |
| energy decomposition analysis software: Celebrating the Work of Prof. Sourav Pal: Computational Approaches in Catalysis Soumyajit Roy, Sailaja Krishnamurty, Wolfgang Schöfberger, 2022-05-25 |
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Hands-On Energy Decomposition Analysis (EDA) - SCM
Hands-On Periodic Energy Decomposition Analysis (pEDA) In this exercise we want to understand the donor-acceptor interactions between CO and the MgO(001) surface.
A Review of DSC Kinetics Methods - TA Instruments
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A simple, efficient and universal energy decomposition …
This work proposes an energy decomposition analysis strategy based on dispersion- corrected density functional theory (DFT), called sobEDA. This method is fairly easy to implement and …
Energy Decomposition Analysis - University of Illinois Urbana …
Sep 9, 2021 · Natural Energy Decomposition Analysis (NEDA) Developed by Frank Weinhold in context of Natural Bond Orbital theory [HF/DFT/correlated]. The interpretation required …
THERMAL DECOMPOSITION ANALYSIS OF ROCKET MOTORS …
Design of solid rocket motors requires an extensive knowledge of the thermal behavior for reliability and optimization of the payload. Within a solid rocket motor, a complex thermo …
Energy Decomposition Analysis (EDA) in ONETEP
There are two approaches to performing energy decomposition analysis (EDA) calculations in ONETEP: 1.All-In-One (1S) This approach involves creating a single input le with all the nec-
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Determinant Methods Paul Richard Horn,2015 This thesis is concerned with the decomposition of intermolecular interaction energies computed by Hartree Fock theory or Kohn Sham density …
Decoding Energy Decomposition Analysis: Machine-Learned …
Decomposition Analysis (EDA) is one way to provide a more intuitive understanding of chemical bonding of molecules based on quantitative analysis. 4-8 EDA can be thought of as dissecting …
In-Depth Understanding of Chemical Reactivity - 東京大学
Energy decomposition analysis (EDA) methods bridge the gap between electronic structure calculations and conceptual interpretations of molecular interaction energy (i.e. ΔEint(ζ)). …
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autoDIAS: a python tool for an automated …
We present autoDIAS, a python tool for the automated setup, performance, and data extraction of the DIAS analysis, including automated detection of fragments and relevant geometric …
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The analysis of the bond formation A–B between two frag- ments A + B with energy decomposition requires the choice of the fragments A and B for the EDA-NOCV calculation.
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Analyzing activation strain, energy decomposition, and reaction force models is crucial for studying chemical reactivity and gaining quantitative insights into the factors that control …
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periodic energy decomposition analysis (pEDA) of two potential candidates for moletronics: phthalocyanines and porphyrins, by placing them over gold substrate cleaved at the (111) …
Decoding energy decomposition analysis: Machine‐learned …
2.1 | Energy decomposition analysis (EDA) The EDA procedure starts by defining molecular fragments, A and B, of a chemical system, AB, with an interaction energy, ΔE int. This …
DECOMPOSITION ANALYSIS - .NET Framework
Decomposition analysis provides a greater understanding of the impact of various factors on energy use. Analysis involves the decomposition of energy demand into three distinct factors: …
An introduction to decomposition analysis - .NET Framework
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Hands-On Energy Decomposition Analysis (…
Hands-On Periodic Energy Decomposition Analysis (pEDA) In this exercise we want to understand the donor-acceptor interactions …
A Review of DSC Kinetics Methods - TA Instruments
DSC provides both qualitative and quantitative information about material transitions such as the glass transition, crystallization, curing, melting, and …
MMPBSA.py:AnEfficient Program for End-State Fre…
ABSTRACT: MM-PBSA is a post-processing end-state method to calculate free energies of molecules in solution. MMPBSA.py is a program …
A simple, efficient and universal energy decompo…
This work proposes an energy decomposition analysis strategy based on dispersion- corrected density functional theory (DFT), called …
