molecular dynamics

Deep Eutectic Solvents in Liquid-Liquid Extraction Correlation and Molecular Dynamics Simulation【電子書籍】 Papu Kumar NaikMechanical Properties of Nanostructured Materials Quantum Mechanics and Molecular Dynamics Insights【電子書籍】 Abdolhossein Fereidoon【中古】【輸入品 未使用】Computer Simulations of Molecules and Condensed Matter: From Electronic Structures to Molecular Dynamics (Peking University-world ScienMolecular Gels Structure and Dynamics【電子書籍】Molecular Driving Forces Statistical Thermodynamics in Biology, Chemistry, Physics, and Nanoscience【電子書籍】 Ken DillComputer Simulations Of Molecules And Condensed Matter: From Electronic Structures To Molecular Dynamics【電子書籍】 Enge WangTutorials in Molecular Reaction Dynamics【電子書籍】Optical Control of Molecular Dynamics (Baker Lecture Series) ハードカバー Rice，Stuart A. Zhao，MeishanThe Art of Molecular Dynamics Simulation Rapaport， D. C.Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map【電子書籍】 Takuro TsutsumiMolecular Biology Structure and Dynamics of Genomes and Proteomes【電子書籍】 Jordanka ZlatanovaThe Structure of Amorphous Materials using Molecular Dynamics Methodology and applications【電子書籍】 Dr Carlo MassobrioMolecular Quantum Dynamics From Theory to Applications【電子書籍】Photo-Initiated Quantum Molecular Dynamics: Faraday Discussion 163 PHOTO-INITIATED QUANTUM MOLECU （Faraday Discussions） Royal Society of ChemistryMolecular Electronics Properties: Dynamics, and Applications【電子書籍】 Gunter MahlerCarbon Nanotubes as Nanodelivery Systems An Insight Through Molecular Dynamics Simulations【電子書籍】 Melvin Choon Giap LimNonlinear Hamiltonian Mechanics Applied to Molecular Dynamics Theory and Computational Methods for Understanding Molecular Spectroscopy and Chemical Reactions【電子書籍】 Stavros C. FarantosTrends in Nanoscale Mechanics Mechanics of Carbon Nanotubes, Graphene, Nanocomposites and Molecular Dynamics【電子書籍】Optimization-based Molecular Dynamics Studies of SARS-CoV-2 Molecular Structures Research on COVID- 19【電子書籍】 Jiapu ZhangAttosecond Molecular Dynamics ATTOSECOND MOLECULAR DYNAMICS （Theoretical and Computational Chemistry） Marc J. J. Vrakking

Deep Eutectic Solvents in Liquid-Liquid Extraction Correlation and Molecular Dynamics Simulation【電子書籍】[ Papu Kumar Naik ]

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  • ＜p＞Deep eutectic solvents (DESs) are a new class of green solvents that open a whole new world of opportunities for separation challenges. This book comprehensively provides a detailed discussion of their application as an extractive solvent in separation processes, adopting molecular dynamics (MD) simulations for atomistic insight into the solute transfer across bi-phasic systems. Furthermore, it explains ternary and quaternary mixtures, including MD simulation of relevant DES systems.＜/p＞ ＜p＞Features in this volume include the following:＜/p＞ ＜ul＞ ＜li＞Applications of DESs in the extraction of aromatics and polyaromatics from fuel oil by liquid?liquid extraction＜/li＞ ＜li＞Eutectic behavior with respect to hydrocarbon and aqueous solutions＜/li＞ ＜li＞MD insights on extraction using DESs＜/li＞ ＜li＞Possible industrial applicability of potential DESs＜/li＞ ＜li＞Results from Gaussian, NAMD, and PACKMOL software packages＜/li＞ ＜/ul＞ ＜p＞This book is aimed at rese...

    • Mechanical Properties of Nanostructured Materials Quantum Mechanics and Molecular Dynamics Insights【電子書籍】[ Abdolhossein Fereidoon ]

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  • ＜p＞Nowadays, with the improved abilities of computers, molecular modeling has become a powerful technique in computational chemistry with ever-increasing practical interests. At the moment, using effective algorithms along with powerful processors enables us to simulate systems, including thousands of atoms up to several microseconds. However, finding a balance between the computational costs and reliable results still remains a challenge. Two general approaches help us to reveal the behavior of these systems: quantum chemical calculations and molecular mechanics calculations. Quantum mechanics deals with physical phenomena as well as atoms behavior during chemical bonding and falls in the category of modern physics. In this book, two of the most practical quantum mechanics approaches are investigated: density functional theory (DFT) and density-functional tight-binding (DFTB).＜/p＞画面が切り替わりますので、しばらくお待ち下さい。 ※ご購入は、楽天kobo商品ページからお願いします。※切...

    • 【中古】【輸入品・未使用】Computer Simulations of Molecules and Condensed Matter: From Electronic Structures to Molecular Dynamics (Peking University-world Scien

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  • 【中古】【輸入品・未使用】Computer Simulations of Molecules and Condensed Matter: From Electronic Structures to Molecular Dynamics (Peking University-world Scientific Advanced Physics)【メーカー名】World Scientific Pub Co Inc【メーカー型番】【ブランド名】World Scientific Publishing Company【商品説明】Computer Simulations of Molecules and Condensed Matter: From Electronic Structures to Molecular Dynamics (Peking University-world Scientific Advanced Physics)当店では初期不良に限り、商品到着から7日間は返品を 受付けております。こちらは海外販売用に買取り致しました未使用品です。買取り致しました為、中古扱いとしております。他モールとの併売品の為、完売の際はご連絡致しますのでご了承下さい。速やかにご返金させて頂きます。ご注文からお届けまで1、ご注文⇒ご注文は24時間受け付けております。2、注文確認⇒ご注文後、当店から注文確認メールを送信します。3、配送⇒当店海外倉庫から取り寄せの場合は10〜30日程度でのお届けとなります。国内到着後、発送の際に通知にてご連絡致します。国内倉庫からの場合は3〜7日でのお届け...

    • Molecular Gels Structure and Dynamics【電子書籍】

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  • ＜p＞Over the past decade, research on molecular gels has expanded and progressed rapidly. This timely book presents the latest developments and understanding of the topic, covering the different classes of gels (ionogels, metallogels, hydrogels and organogels) from their molecular level interactions and formation to their properties as materials and applications.＜/p＞ ＜p＞The book starts with a general introduction to molecular gels including their definition and a comparison of the different types. Chapters then examine the physical chemistry of molecular gels, including the most recent theories, experimental techniques and computational approaches. Final chapters on the applications of molecular gels illustrate, with modern case studies, the principles developed in previous chapters.＜/p＞ ＜p＞Written by leading researchers, this is an indispensable resource on the different types of gels for postgraduate students and researchers across supramolecular chemistry, materials scie...

    • Molecular Driving Forces Statistical Thermodynamics in Biology, Chemistry, Physics, and Nanoscience【電子書籍】[ Ken Dill ]

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  • ＜p＞＜em＞Molecular Driving Forces＜/em＞, Second Edition E-book is an introductory statistical thermodynamics text that describes the principles and forces that drive chemical and biological processes. It demonstrates how the complex behaviors of molecules can result from a few simple physical processes, and how simple models provide surprisingly accurate insights into the workings of the molecular world.＜/p＞ ＜p＞Widely adopted in its First Edition, ＜em＞Molecular Driving Forces＜/em＞ is regarded by teachers and students as an accessible textbook that illuminates underlying principles and concepts. The Second Edition includes two brand new chapters: (1) "Microscopic Dynamics" introduces single molecule experiments; and (2) "Molecular Machines" considers how nanoscale machines and engines work. "The Logic of Thermodynamics" has been expanded to its own chapter and now covers heat, work, processes, pathways, and cycles. New practical applications, examples, and end-of-chapter q...

    • Computer Simulations Of Molecules And Condensed Matter: From Electronic Structures To Molecular Dynamics【電子書籍】[ Enge Wang ]

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    価格 ￥8,854 
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  • ＜p＞This book provides a relatively complete introduction to the methods used in computational condensed matter. A wide range of electronic structure theories are introduced, including traditional quantum chemistry methods, density functional theory, many-body perturbation theory, and more. Molecular dynamics simulations are also discussed, with extensions to enhanced sampling and free-energy calculation techniques including umbrella sampling, meta-dynamics, integrated tempering sampling, etc. As a further extension beyond the standard Born-Oppenheimer molecular dynamics, some simulation techniques for the description of quantum nuclear effects are also covered, based on Feynman's path-integral representation of quantum mechanics. The book aims to help beginning graduate students to set up a framework of the concepts they should know before tackling the physical/chemical problems they will face in their research.＜/p＞画面が切り替わりますので、しばらくお待ち下さい。 ※ご購入は、楽天...

    • Tutorials in Molecular Reaction Dynamics【電子書籍】

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    価格 ￥7,945 
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  • ＜p＞The focus of this excellent textbook is the topic of molecular reaction dynamics. The chapters are all written by internationally recognised researchers and, from the outset, the contributors are writing with the young scientist in mind. The easy to use, stand-alone, chapters make it of value to students, teachers, and researchers alike. Subjects covered range from the more traditional topics, such as potential energy surfaces, to more advanced and rapidly developing areas, such as femtochemistry and coherent control. The coverage of reaction dynamics is very broad, so many students studying chemical physics will find elements of this text interesting and useful. Tutorials in Molecular Reaction Dynamics includes extensive references to more advanced texts and research papers, and a series of 'Study Boxes' help readers grapple with the more difficult concepts. Each chapter is thoroughly cross-referenced, helping the reader to link concepts from different branches of the subject....

    • Optical Control of Molecular Dynamics (Baker Lecture Series) [ハードカバー] Rice，Stuart A.; Zhao，Meishan

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  • 【30日間返品保証】商品説明に誤りがある場合は、無条件で弊社送料負担で商品到着後30日間返品を承ります。ご満足のいく取引となるよう精一杯対応させていただきます。※下記に商品説明およびコンディション詳細、出荷予定・配送方法・お届けまでの期間について記載しています。ご確認の上ご購入ください。【インボイス制度対応済み】当社ではインボイス制度に対応した適格請求書発行事業者番号（通称：T番号・登録番号）を印字した納品書（明細書）を商品に同梱してお送りしております。こちらをご利用いただくことで、税務申告時や確定申告時に消費税額控除を受けることが可能になります。また、適格請求書発行事業者番号の入った領収書・請求書をご注文履歴からダウンロードして頂くこともできます（宛名はご希望のものを入力して頂けます）。■商品名■Optical Control of Molecular Dynamics (Baker Lecture Series) [ハードカバー] Rice Stuart A.; Zhao Meishan■出版社■Wiley-Interscience■著者■Rice， Stuart A.■発行年■2000/02/25■ISBN10■0471354236■ISBN13■9780471354239■コンディションランク■可コンディションランク説明ほぼ新品：未使用に近い状態の商品非常に良...

    • The Art of Molecular Dynamics Simulation Rapaport， D. C.

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  • 【30日間返品保証】商品説明に誤りがある場合は、無条件で弊社送料負担で商品到着後30日間返品を承ります。ご満足のいく取引となるよう精一杯対応させていただきます。※下記に商品説明およびコンディション詳細、出荷予定・配送方法・お届けまでの期間について記載しています。ご確認の上ご購入ください。【インボイス制度対応済み】当社ではインボイス制度に対応した適格請求書発行事業者番号（通称：T番号・登録番号）を印字した納品書（明細書）を商品に同梱してお送りしております。こちらをご利用いただくことで、税務申告時や確定申告時に消費税額控除を受けることが可能になります。また、適格請求書発行事業者番号の入った領収書・請求書をご注文履歴からダウンロードして頂くこともできます（宛名はご希望のものを入力して頂けます）。■商品名■The Art of Molecular Dynamics Simulation Rapaport， D. C.■出版社■Cambridge University Press■著者■Rapaport D. C.■発行年■2004/04/01■ISBN10■0521825687■ISBN13■9780521825689■コンディションランク■可コンディションランク説明ほぼ新品：未使用に近い状態の商品非常に良い：傷や汚れが少なくきれいな状態の商品良...

    • Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map【電子書籍】[ Takuro Tsutsumi ]

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  • ＜p＞This thesis proposes useful tools, on-the-fly trajectory mapping method and Reaction Space Projector (ReSPer), to analyze chemical reaction mechanisms by combining the reaction route map and the ab initio molecular dynamics. The key concept for the proposed tools is the Cartesian distance between pairwise molecular structures, and a practical procedure to get the optimal distance is introduced. The on-the-fly trajectory mapping method tracks the distance function between reference structures and molecular structures along the trajectory. Although this method provides fruitful insight into dynamic reaction behaviors, the visualization of reaction routes into a low-dimensional space is still challenging because of the multi-dimensionality. ReSPer successfully constructs a low-dimensional reaction space defined by mathematically-selected principal coordinates representing mutual distance relationships in the full-dimensional space. ReSPer also enables us to project trajectories in...

    • Molecular Biology Structure and Dynamics of Genomes and Proteomes【電子書籍】[ Jordanka Zlatanova ]

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  • ＜p＞＜em＞Molecular Biology: Structure and Dynamics of Genomes and Proteomes＜/em＞ second edition illustrates the essential principles behind the transmission and expression of genetic information at the level of DNA, RNA, and proteins. Emphasis is on the experimental basis of discovery and the most recent advances in the field while presenting a rigorous, yet still concise, summary of the structural mechanisms of molecular biology. Topics new to this edition include the CRISPR-Cas gene editing system, Coronaviruses ? structure, genome, vaccine and drug development, and newly recognized mechanisms for transcription termination. The text is written for advanced undergraduate or graduate-level courses in molecular biology.＜/p＞ ＜p＞Key Features＜/p＞ ＜ul＞ ＜li＞Highlights the experimental basis of important discoveries in molecular biology＜/li＞ ＜li＞Thoroughly updated with new information on gene editing tools, viruses, and transcription mechanisms, termination and antisense...

    • The Structure of Amorphous Materials using Molecular Dynamics Methodology and applications【電子書籍】[ Dr Carlo Massobrio ]

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    価格 ￥16,985 
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  • ＜p＞This reference text demonstrates how molecular dynamics can be used in practice to achieve a precise understanding of structural properties for systems devoid of any order beyond the first interatomic distances. The reader will learn the basic principles underlying molecular dynamics with a special emphasis on first-principles methodology. A roadmap of correct and efficient use is also provided using clear examples. The book concludes with a set of results that exemplify the level of accuracy and information inherent in (first-principles) molecular dynamics methodology when applied to amorphous and glassy materials. While the majority of systems studied are disordered chalcogenides, the ideas, concepts and methodologies involved are easily applicable to any system, providing a universal manual well-adapted to a wide range of practitioners, from graduate students to experienced researchers.＜/p＞ ＜p＞＜strong＞Key Features:＜/strong＞＜/p＞ ＜ul＞ ＜li＞ ＜p＞Describes the stru...

    • Molecular Quantum Dynamics From Theory to Applications【電子書籍】

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  • ＜p＞This book focuses on current applications of ＜em＞molecular quantum dynamics＜/em＞. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that ＜em＞nuclear quantum mechanical effects＜/em＞ affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, ＜em＞molecular quantum dynamics＜/em＞ can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by ＜em＞nuclear quantum mechanical effects＜/em＞, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Bei...

    • Photo-Initiated Quantum Molecular Dynamics: Faraday Discussion 163 PHOTO-INITIATED QUANTUM MOLECU （Faraday Discussions） [ Royal Society of Chemistry ]

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  • PHOTOーINITIATED QUANTUM MOLECU Faraday Discussions Royal Society of Chemistry ROYAL SOCIETY OF CHEMISTRY2013 Hardcover English ISBN：9781849736909 洋書 Computers & Science（コンピューター＆科学） Science

    • Molecular Electronics Properties: Dynamics, and Applications【電子書籍】[ Gunter Mahler ]

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    価格 ￥29,856 
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  • ＜p＞Integrating molecular physics and information theory, this work presents molecular electronics as a method for information storage and retrieval that incorporates nanometer-scaled systems, uses microscopic particles and exploits the laws of quantum mechanics. It furnishes application examples employing properties of distinct molecules joined together to a macroscopic ensemble of virtually identical units.＜/p＞画面が切り替わりますので、しばらくお待ち下さい。 ※ご購入は、楽天kobo商品ページからお願いします。※切り替わらない場合は、こちら をクリックして下さい。 ※このページからは注文できません。

    • Carbon Nanotubes as Nanodelivery Systems An Insight Through Molecular Dynamics Simulations【電子書籍】[ Melvin Choon Giap Lim ]

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    価格 ￥6,076 
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  • ＜p＞This book showcases the application of carbon nanotubes as nanodelivery systems for copper atoms, using molecular dynamics simulations as a means of investigation. The nanodelivery system of the carbon nanotube presents the possible usage of the carbon structure in many areas in the future. This book is comprehensive and informative, and serves as a guide for any reader who wishes to perform a molecular dynamics simulation of his own and to conduct an analytical study of a molecular system.＜/p＞画面が切り替わりますので、しばらくお待ち下さい。 ※ご購入は、楽天kobo商品ページからお願いします。※切り替わらない場合は、こちら をクリックして下さい。 ※このページからは注文できません。

    • Nonlinear Hamiltonian Mechanics Applied to Molecular Dynamics Theory and Computational Methods for Understanding Molecular Spectroscopy and Chemical Reactions【電子書籍】[ Stavros C. Farantos ]

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    価格 ￥6,076 
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  • ＜p＞This brief presents numerical methods for describing and calculating invariant phase space structures, as well as solving the classical and quantum equations of motion for polyatomic molecules. Examples covered include simple model systems to realistic cases of molecules spectroscopically studied.＜/p＞ ＜p＞Vibrationally excited and reacting molecules are nonlinear dynamical systems, and thus, nonlinear mechanics is the proper theory to elucidate molecular dynamics by investigating invariant structures in phase space. Intramolecular energy transfer, and the breaking and forming of a chemical bond have now found a rigorous explanation by studying phase space structures.＜/p＞画面が切り替わりますので、しばらくお待ち下さい。 ※ご購入は、楽天kobo商品ページからお願いします。※切り替わらない場合は、こちら をクリックして下さい。 ※このページからは注文できません。

    • Trends in Nanoscale Mechanics Mechanics of Carbon Nanotubes, Graphene, Nanocomposites and Molecular Dynamics【電子書籍】

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    価格 ￥12,154 
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  • ＜p＞This book contains a collection of the state-of-the-art reviews written by the leading researchers in the areas of nanoscale mechanics, molecular dynamics, nanoscale modeling of nanocomposites and mechanics of carbon nanotubes. No other book provides reviews of recent discoveries such as a nanoscale analog of the Pauli’s principle, i.e., effect of the spatial exclusion of electrons or the SEE effect, a new Registry Matrix Analysis for the nanoscale interfacial sliding and new data on the effective viscosity of interfacial electrons in nanoscale stiction at the interfaces. This volume is also an exceptional resource on the well tested nanoscale modeling of carbon nanotubes and nanocomposites, new nanoscale effects, unique evaluations of the effective thickness of carbon nanotubes under different loads, new data on which size of carbon nanotubes is safer and many other topics. Extensive bibliography concerning all these topics is included along with the lucid short reviews. Numer...

    • Optimization-based Molecular Dynamics Studies of SARS-CoV-2 Molecular Structures Research on COVID- 19【電子書籍】[ Jiapu Zhang ]

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    価格 ￥21,878 
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  • ＜p＞COVID-19 has brought us extensive research databases in the fields of biophysics, biology, and bioinformatics. To extract valuable structural bioinformatic information of SARS-CoV-2 structural and nonstructural proteins, it is necessary to work with large-scale datasets of molecular dynamics (MD) trajectories that need to be optimized.＜/p＞ ＜p＞This monograph serves as a comprehensive guide to optimization-based MD studies of the molecular structures of SARS-CoV-2 proteins and RNA. The book begins by performing local optimization, taking into account the three-body movement and optimizing the noncovalent bonds of each molecular structure. The optimized structures reach a transition state that offers the best stability and lowest energy. The optimization process utilizes a hybrid strategy that combines mathematical optimization with various local search algorithms. This approach significantly reduces data volume while eliminating irrelevant bioinformatics data.＜/p＞ ＜p＞To g...

    • Attosecond Molecular Dynamics ATTOSECOND MOLECULAR DYNAMICS （Theoretical and Computational Chemistry） [ Marc J. J. Vrakking ]

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  • ATTOSECOND MOLECULAR DYNAMICS Theoretical and Computational Chemistry Marc J. J. Vrakking Franck Lepine ROYAL SOCIETY OF CHEMISTRY2018 Hardcover English ISBN：9781782629955 洋書 Computers & Science（コンピューター＆科学） Science
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