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Ab Initio Molecular Dynamics

Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes;

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Ab Initio Molecular Dynamics

Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes;

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Advances In Chemical Physics

hydrogen bonds, ab initio quantum molecular dynamics, and many other subjects.;

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Reviews in Computational Chemistry, Volume 31

Construction of Ab Initio Based Potential Energy Surfaces Uncertainty Quantification for Molecular Dynamics;

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Nanomaterials: Design and Simulation

structure techniques, ab initio molecular dynamics, to classical molecular dynamics, also being complemented by coarse-graining and continuum;

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Reviews in Computational Chemistry, Volume 2

include conformational search strategies, distance geometry, molecular mechanics, molecular dynamics, ab initio and semiempirical molecular;

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Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy / druk 1

The principal focus of this volume is to illustrate the level of accuracy currently achievable by ab initio quantum chemical calculations;

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Ab Initio Calculations

The book entitled Ab initio Calculations: Methods and Applications provides an overview of the most used ab initio quantum methods and;

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The Potential Distribution Theorem and Models of Molecular Solutions

development, as is the testing of those theoretical results with ab initio molecular dynamics simulations. The book is intended for students taking up;

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The Potential Distribution Theorem and Models of Molecular Solutions

development, as is the testing of those theoretical results with ab initio molecular dynamics simulations. The book is intended for students taking up;

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Ab Initio Molecular Orbital Theory

phenomena, this book addresses the formulation of theoretical molecular orbital models starting from quantum mechanics, and compares them to;

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Ab Initio Rovibrational Spectroscopy

knowledge of molecular structure, energetics and dynamics. This is certainly the case in the area of molecular spectroscopy, an area of fundamental;

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Molecular Structure

computational structures, ab initio, semi-emperitcal molecular orbital, and molecular mechanics calculations.;

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Theory of Molecular Rydberg States

-authored text to focus on the application of multi-channel quantum defect theory (MQDT) and ab initio theory to this special class of molecular;

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Computational Physics of Carbon Nanotubes

classic statistical and quantum mechanical simulation techniques, (including molecular dynamics, Monte Carlo simulations and ab initio molecular;

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Computational Physics of Carbon Nanotubes

classic statistical and quantum mechanical simulation techniques, (including molecular dynamics, Monte Carlo simulations and ab initio molecular;

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Multiscale Molecular Methods in Applied Chemistry

from Ab Initio Molecular Dynamics Simulations, by B. Kirchner, P. J. di Dio and J. Hutter.- Nanoscale Wetting Under Electric Field from;

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Structure and Dynamics of Atoms and Molecules

trends in atomic and molecular theory. The polarization between ab initio and semi-empirical methods is thoroughly analyzed in two of the;

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Molecular Rydberg Dynamics

described. The interplay between quantum defect and ab initio aspects of the theory is also underlined.;

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Panorama Hispanohablante 2 Coursebook with Cambridge Elevate Edition: Spanish AB Initio for the Ib Diploma

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Dynamics of Molecular Excitons

construct reliable models amenable for dynamics calculations from ab initio calculationsExplores modern nonlinear electronic spectroscopy;

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Panorama Hispanohablante 1 Coursebook with Digital Access (2 Years): Spanish AB Initio for the Ib Diploma

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Molecular Electronic-Structure Theory

of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory;

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Industrial Applications of Molecular Simulations

, showed a large increase in the number of people publishing papers based on ab initio methods from about 3,000 in 1991 to roughly 20,000 in 2009;

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Industrial Applications of Molecular Simulations

, showed a large increase in the number of people publishing papers based on ab initio methods from about 3,000 in 1991 to roughly 20,000 in 2009;

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Computational Chemistry Using the PC

semi-empirical and ab initio molecular orbital approaches. With significant changes made to adjust for improved technology and increased;

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Influence of Internal Degrees of Freedom on Electric and Related Molecular Properties

theory and practice of calculating state-specific electric and optical properties based on ab initio quantum chemical calculations. The book;

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