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This book is a contribution to the fast and broad Density Functional Theory (DFT) applications of the last few years. Since 2000, the DFT has grown exponentially in several computational areas because of its versatility and reliability to calculate energy from electronic density. The fast DFT's calculations show how scientists develop more codes focused to simulate molecular and material properties reaching better conclusions than with previous theories. More powerful computers and lower computational costs have certainly assisted the increased growth of interest in this theory. Each chapter presents a specific subject contributing to a vision of the great potential of the quantum/DFT simulations in high pressure, chemical reactivity, ionic liquid, chemoinformatic, molecular docking, and non-equilibrium state.

Density functionals.

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This book is a contribution to the fast and broad Density Functional Theory (DFT) applications of the last few years. Since 2000, the DFT has grown exponentially in several computational areas because of its versatility and reliability to calculate energy from electronic density. The fast DFT's calculations show how scientists develop more codes focused to simulate molecular and material properties reaching better conclusions than with previous theories. More powerful computers and lower computational costs have certainly assisted the increased growth of interest in this theory. Each chapter presents a specific subject contributing to a vision of the great potential of the quantum/DFT simulations in high pressure, chemical reactivity, ionic liquid, chemoinformatic, molecular docking, and non-equilibrium state.

Density functionals.

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"As technology progresses, we are able to handle larger and larger datasets. At the same time, monitoring devices such as electronic equipment and sensors (for registering images, temperature, etc.) have become more and more sophisticated. This high-tech revolution offers the opportunity to observe phenomena in an increasingly accurate way by producing statistical units sampled over a finer and finer grid, with the measurement points so close that the data can be considered as observations varying over a continuum. Such continuous (or functional) data may occur in biomechanics (e.g. human movements), chemometrics (e.g. spectrometric curves), econometrics (e.g. the stock market index), geophysics (e.g. spatio-temporal events such as El Nino or time series of satellite images), or medicine (electro-cardiograms/electro-encephalograms). It is well known that standard multivariate statistical analyses fail with functional data. However, the great potential for applications has encouraged new methodologies able to extract relevant information from functional datasets. This Handbook aims to present a state of the art exploration of this high-tech field, by gathering together most of major advances in this area. Leading international experts have contributed to this volume with each chapter giving the key original ideas and comprehensive bibliographical information. The main statistical topics (classification, inference, factor-based analysis, regression modelling, resampling methods, time series, random processes) are covered in the setting of functional data. The twin challenges of the subject are the practical issues of implementing new methodologies and the theoretical techniques needed to expand the mathematical foundations and toolbox. The volume therefore mixes practical, methodological and theoretical aspects of the subject, sometimes within the same chapter. As a consequence, this book should appeal to a wide audience of engineers, practitioners and graduate students, as well as academic researchers, not only in statistics and probability but also in the numerous related application areas"

Multivariate analysis --- Statistical functionals

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Density Functional Theory (DFT) is a powerful technique for calculating and comprehending the molecular and electrical structure of atoms, molecules, clusters, and solids. Its use is based not only on the capacity to calculate the molecular characteristics of the species of interest but also on the provision of interesting concepts that aid in a better understanding of the chemical reactivity of the systems under study. This book presents examples of recent advances, new perspectives, and applications of DFT for the understanding of chemical reactivity through descriptors forming the basis of Conceptual DFT as well as the application of the theory and its related computational procedures in the determination of the molecular properties of different systems of academic, social, and industrial interest.

Quantum chemistry. --- Density functionals.

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Density functionals --- Pseudopotential method