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Improved experimental and computational methods mean that more detailed measurements are available in the study of intermolecular forces. This book describes the advanced mathematical techniques required to cope with this improvement.

Intermolecular forces. --- Forces, Intermolecular --- Chemical bonds --- Molecules

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"Understanding Molecular Simulation explains molecular simulation from a chemical-physics and statistical-mechanics perspective. It highlights how physical concepts are used to develop better algorithms and expand the range of applicability of simulations. Understanding Molecular Simulation is equally relevant for those who develop new code and those who use existing packages. Both groups are continuously confronted with the question of which computational technique best suits a given application. Understanding Molecular Simulation provides readers with the foundational knowledge they need to learn about, select and apply the most appropriate of these tools to their own work. The implementation of simulation methods is illustrated in pseudocodes, and their practical use is shown via case studies presented throughout the text.Since the second edition’s publication, the simulation world has expanded significantly: existing techniques have continued to develop, and new ones have emerged, opening up novel application areas. This new edition aims to describe these new developments without becoming exhaustive; examples are included that highlight current uses, and several new examples have been added to illustrate recent applications. Examples, case studies, questions, and downloadable algorithms are also included to support learning. No prior knowledge of computer simulation is assumed. Key Features: Fully updated guide to both the current state and latest developments in the field of molecular simulation, including added and expanded information on such topics as molecular dynamics and statistical assessment of simulation results. Gives a rounded overview by showing fundamental background information in practice via new examples in a range of key fields. Provides online access to new data, algorithms and tutorial slides to support and encourage practice and learning."--Provided by publisher.

Molècules --- Models --- Simulació per ordinador --- Intermolecular forces --- Molecules --- Computer simulation. --- Mathematical models.

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Van der Waals forces. --- Kinetic theory of gases. --- Gases, Kinetic theory of --- Gases --- Molecular theory --- Statistical mechanics --- Intermolecular forces --- Quasimolecules

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Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the ""recipes"" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practic

Quantum chemistry --- Statistical physics --- Artificial intelligence. Robotics. Simulation. Graphics --- fysicochemie --- Intermolecular forces --- Molecules --- Forces intermoléculaires --- Molécules --- Computer simulation --- Mathematical models --- Simulation par ordinateur --- Modèles mathématiques --- Computer simulation. --- Mathematical models. --- -Molecules --- -Forces, Intermolecular --- Chemical bonds --- -Computer simulation --- -Chemical bonds --- Forces, Intermolecular --- Forces intermoléculaires --- Molécules --- Modèles mathématiques --- ELSEVIER-B EPUB-LIV-FT --- Intermolecular forces - Computer simulation --- Molecules - Mathematical models --- Acqui 2006

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This book provides details of the calculation of the interaction between two neutral polarizable atoms or molecules using molecular quantum electrodynamics (QED). To better understand the origin of this force, it briefly outlines molecular QED theory, the well-known van der Waals dispersion potential first evaluated by Casimir and Polder, who accounted for retardation effects. It presents different calculation schemes for the evaluation of the dispersion potential and also discusses energy shifts involving electric quadrupole and octupole moments, along with discriminatory dispersion potentials. Further, it explores in detail non-additive dispersion interaction energies between three-bodies, as well as the effects of higher multipole moment correction terms, and provides results for specific geometries such as collinear and equilateral triangles. Lastly, it computes near and far-zone asymptotic limits for both pair and many-body potentials, with the former shown to agree with less rigorous semi-classical calculations.

Chemistry. --- Chemometrics. --- Physical chemistry. --- Chemistry, Physical and theoretical. --- Theoretical and Computational Chemistry. --- Physical Chemistry. --- Math. Applications in Chemistry. --- Van der Waals forces. --- Atoms --- Molecules --- Polarization (Electricity) --- Quasimolecules --- Chemistry, Physical organic. --- Chemistry --- Mathematics. --- Chemistry, Physical organic --- Chemistry, Organic --- Chemistry, Physical and theoretical --- Physical sciences --- Intermolecular forces --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry --- Chemistry, Analytic --- Analytical chemistry --- Mathematics --- Measurement --- Statistical methods