free energy calculations 86 springer series in chemical physics

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Free Energy Calculations

Author : Christophe Chipot
ISBN : 9783540384489
Genre : Science
File Size : 31. 14 MB
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This volume offers a coherent account of the concepts that underlie different approaches devised for the determination of free energies. It provides insight into the theoretical and computational foundations of the subject and presents relevant applications from molecular-level modeling and simulations of chemical and biological systems. The book is aimed at a broad readership of graduate students and researchers.

Annual Reports In Computational Chemistry

Author : David C. Spellmeyer
ISBN : 0080552773
Genre : Science
File Size : 88. 33 MB
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Annual Reports in Computational Chemistry is a new periodical providing timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Each volume is organized into (thematic) sections with contributions written by experts. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Annual Reports in Computational Chemistry is a 'must' for researchers and students wishing to stay up-to-date on current developments in computational chemistry. In Volume 3, topics covered include Simulation Methodologies (Carlos Simmerling), Biological and Biophysical Applications (Heather Carlson), Chemical Education (Theresa Zielinski), Materials and Polymers (Jeffry Madura), Quantum Chemistry (T. Daniel Crawford), and Emerging Technologies (Wendy Cornell). With this volume we extend the practice of cumulative indexing of both the current and past editions in order to provide easy identification of past reports. * Broad coverage of computational chemistry and up-to-date information * Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings * Each chapter reviews the most recent literature on a specific topic of interest to computational chemists

Free Energy Computations

Author : Tony LeliŠvre
ISBN : 9781848162471
Genre : Mathematics
File Size : 72. 12 MB
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This monograph provides a general introduction to advanced computational methods for free energy calculations, from the systematic and rigorous point of view of applied mathematics. Free energy calculations in molecular dynamics have become an outstanding and increasingly broad computational field in physics, chemistry and molecular biology within the past few years, by making possible the analysis of complex molecular systems. This work proposes a new, general and rigorous presentation, intended both for practitioners interested in a mathematical treatment, and for applied mathematicians interested in molecular dynamics.


Author :
ISBN : UIUC:30112099261890
Genre : Mathematical analysis
File Size : 62. 92 MB
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International Aerospace Abstracts

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ISBN : STANFORD:36105007165371
Genre : Aeronautics
File Size : 39. 30 MB
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Physics Briefs

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ISBN : UOM:39015027456725
Genre : Physics
File Size : 33. 98 MB
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Books In Series

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ISBN : 0835221091
Genre : Monographic series
File Size : 24. 67 MB
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Computer Simulation In Chemical Physics

Author : M. P. Allen
ISBN : 0792322835
Genre : Science
File Size : 56. 67 MB
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Computer Simulation in Chemical Physics contains the proceedings of a NATO Advanced Study Institute held at CORISA, Alghero, Sardinia, in September 1992.

The Journal Of Chemical Physics

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ISBN : CHI:61580790
Genre : Chemistry
File Size : 23. 47 MB
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Transport Coefficients Of Fluids

Author : Byung Chan Eu
ISBN : 9783540282167
Genre : Science
File Size : 60. 53 MB
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In this monograph, the density ?uctuation theory of transport coe?cients of simple and complex liquids is described together with the kinetic theory of liquids, the generic van der Waals equation of state, and the modi?ed free volume theory. The latter two theories are integral parts of the density ?- tuation theory, which enables us to calculate the density and temperature dependence of transport coe?cients of liquids from intermolecular forces. The terms nanoscience and bioscience are the catch phrases currently in fashion in science. It seems that much of the fundamentals remaining unsolved or poorly understood in the science of condensed matter has been overshadowed by the frenzy over the more glamorous disciplines of the former, shunned by novices, and are on the verge of being forgotten. The transport coe?cients of liquids and gases and related thermophysical properties of matter appear to be one such area in the science of macroscopic properties of molecular systems and statisticalmechanicsofcondensedmatter. Evennano-andbiomaterials,h- ever, cannot be fully and appropriately understood without ?rm grounding and foundations in the macroscopic and molecular theories of transport pr- ertiesandrelatedthermophysicalpropertiesofmatterinthecondensedphase. Oneisstilldealingwithsystemsmadeupofnotafewparticlesbutamultitude of them, often too many to count, to call them few-body problems that can be understoodwithoutthehelpofstatisticalmechanicsandmacroscopicphysics. In the density ?uctuation theory of transport coe?cients, the basic approach taken is quite di?erent from the approaches taken in the conventional kinetic theories of gases and liquids.

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