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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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Computational Inorganic and Bioinorganic Chemistry

impact of density functional theory (DFT) and its implementation in commercial and freeware programs for quantum chemical calculations. Improved;

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Quantum Chemistry

mechanics, atomic structure, and molecular electronics, and clearly demonstrates the usefulness and limitations of current quantum-mechanical;

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Density Functional Theory

Density Functional Theory (DFT) is a quantum mechanical modelling method, used in physics and chemistry to investigate the electronic;

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Molecular Electronic-Structure Theory

Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems;

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Quantum Chemistry and Dynamics of Excited States

calculations Methods for electronic excited states from both a quantum chemical and time-dependent point of view A breakdown;

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Solids and Surfaces

populations. Using these tools, the book shapes a meeting ground between detailed quantum mechanical calculations and a chemical frontier orbital;

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Nanoscale Materials for Warfare Agent Detection

in complex systems. The book also includes electronic structure calculations exploring the atomic and quantum mechanical mechanisms behind;

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Computational Methods in Lanthanide and Actinide Chemistry

structure methods applicable for quantum chemical calculations of lanthanide and actinide systems and presents a broad overview of their most recent;

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Quantum Chemical Methods in Main-Group Chemistry

explanations. In Part 1 of Quantum Chemical Methods in Main-Group Chemistry, modern quantum mechanical procedures are described in a concise and;

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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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Towards First-principles Electrochemistry

Quantum mechanical calculations are frequently used in computational surface science for predicting catalytic activities, for elucidating;

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Electronic Structure of Materials

, and electrical conductivity), accompanied by thorough structural and quantum mechanical studies, may be used for describing the states;

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Quantum-Chemical Calculations of Molecular System as the Basis of Nanotechnologies in Applied Quantum Chemistry

This book presents current research in the study of quantum-chemical calculations of various molecular systems. The research results;

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Quantum-Chemical Calculations of Molecular System as the Basis of Nanotechnologies in Applied Quantum Chemistry

This book presents current research in the study of quantum-chemical calculations of various molecular systems. The research results;

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Quantum-Chemical Calculations of Molecular System as the Basis of Nanotechnologies in Applied Quantum Chemistry

This book presents current research in the study of quantum-chemical calculations of various molecular systems. The research results;

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Quantum-Chemical Calculations of Molecular System as the Basis of Nanotechnologies in Applied Quantum Chemistry

This book presents current research in the study of quantum-chemical calculations of various molecular systems. The research results;

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Quantum-Chemical Calculations of Molecular Systems as the Basis of Nanotechnologies in Applied Quantum Chemistry

This book is one of many volumes which presents current research in the study of quantum-chemical calculations of various molecular systems;

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Quantum-Chemical Calculations of Molecular Systems as the Basis of Nanotechnologies in Applied Quantum Chemistry

This book is one of many volumes which presents current research in the study of quantum-chemical calculations of various molecular systems;

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Quantum-Chemical Calculations of Molecular Systems as the Basis of Nanotechnologies in Applied Quantum Chemistry

This book is one of many volumes which presents current research in the study of quantum-chemical calculations of various molecular systems;

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Quantum Information Theory of Molecular States

The Quantum Information Theory (IT) perspective on entropic origins of the molecular electronic structure and chemical reactivity;

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Concepts and Methods in Modern Theoretical Chemistry

, understand, and predict electronic structure, chemical reactivity, and dynamics. The first book focuses on the electronic structure and reactivity;

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Quantum Effects in Small Molecular Systems

explained if the quantum nature of the atomic nuclei is considered together with the possible couplings between nuclear and electronic degrees;

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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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Orbitals in Chemistry

relationships between the more formal quantum mechanical formalisms and the traditional chemical descriptions of chemical bonding are critically;

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Quantum Mechanical Tunneling in Chemical Physics

authors have recently developed practical methods that can be applied to multidimensional systems. Quantum Mechanical Tunneling in Chemical;

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Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems

Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems, Volume 76, the latest release in the Advances;

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