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Exploring Chemistry with Electronic Structure Methods

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Spectroscopy, Theory and Mechanism in Bioinorganic Chemistry

chemistry to biological problems require spectroscopists and theoretical chemists to collaborate with each other and with a wide range of other;

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Electronic Structure Calculations for Solids and Molecules

Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the;

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Electronic Structure Calculations

Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics provides an overview;

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Modelling Molecular Structure and Reactivity in Biological Systems

Reactivity in Biological Systems covers three main areas in computational chemistry; structure (conformational and electronic), reactivity and design;

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Quantum Chemistry

advances in modern quantum-chemistry methods for calculating molecular electronic structure, including the ab initio and semiempirical methods for;

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Molecular Electronic-Structure Theory

of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis;

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Theoretical Chemistry for Electronic Excited States

chemistry; namely, mechanism, which focuses on the shape of the potential surface along the reaction path, multi-state electronic structure methods;

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Concepts and Methods in Modern Theoretical Chemistry

in Modern Theoretical Chemistry: Electronic Structure and Reactivity includes articles on DFT, particularly the functional and conceptual aspects;

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State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More

State of the Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More, Volume 79 in the Advances;

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Quantum Chemistry and Dynamics of Excited States

techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular;

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Electronic Structure

The study of electronic structure of materials is at a momentous stage, with new computational methods and advances in basic theory. Many;

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Computational Methods in Lanthanide and Actinide Chemistry

elements poses the highest challenges to theory. Computational Methods in Lanthanide and Actinide Chemistry summarizes state-of-the-art electronic;

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Computational Quantum Chemistry

Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and;

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Quantum Chemistry

This guide is guaranteed to prove of keen interest to the broad spectrum of experimental chemists who use electronic structure theory to;

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Methods and Applications of Crystal Structure Prediction

bringing theoreticians together with interested experimentalists. The volume will appeal to researchers from computational chemistry, informatics;

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Structural Methods in Molecular Inorganic Chemistry

Chemistry is designed to help readers interpret experimental data, understand the material published in modern journals of inorganic chemistry, and;

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Structural Methods in Molecular Inorganic Chemistry

Chemistry is designed to help readers interpret experimental data, understand the material published in modern journals of inorganic chemistry, and;

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Ideas of Quantum Chemistry

. Beginning with a review of the orbital model of electronic motion in periodic systems, the book goes on to explore the correlation of electronic;

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Concepts and Methods in Modern Theoretical Chemistry

Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, the first book in a two-volume set, focuses on;

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Concepts and Methods in Modern Theoretical Chemistry

Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, the first book in a two-volume set, focuses on;

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Proceedings of MEST 2012: Electronic Structure Methods with Applications to Experimental Chemistry

Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section;

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Relativistic Effects In Chemistry

E = mc2 and the Periodic Table ...RELATIVISTIC EFFECTS IN CHEMISTRY This century's most famous equation, Einstein's special theory;

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Inclusion Chemistry with Zeolites

chemistry, photochemistry, and electronic and optical materials.;

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Accurate Condensed-Phase Quantum Chemistry

systems, with an emphasis on molecular clusters and molecular liquids Explores delocalized and localized orbital approaches to the electronic;

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Theoretical Chemistry for Advanced Nanomaterials

experimental chemistry. It is written for computational and experimental chemists, including undergraduate students, who are working with advanced;

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Theoretical Chemistry for Experimental Chemists

they work with. It not only addresses the fundamental aspects of theoretical chemistry but also provides abundant examples of applications;

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