Atomic and Electronic Structure of Surfaces : Theoretical Foundations / by Lannoo, Michel

Table of Contents: “…General Methods for Calculating the Electronic Structure of Surfaces -- 3. Transition Metal Surfaces -- 4. …”
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Electronic structure calculations on graphics processing units : from quantum chemistry to condensed matter physics /

Table of Contents: “…2.5 Software Libraries for GPUs2.6 Special Features of CUDA-Enabled GPUs; References; Chapter 3: Overview of Electronic Structure Methods; 3.1 Introduction; 3.2 Hartree-Fock Theory; 3.3 Density Functional Theory; 3.4 Basis Sets; 3.5 Semiempirical Methods; 3.6 Density Functional Tight Binding; 3.7 Wave Function-Based Electron Correlation Methods; Acknowledgments; References; Chapter 4: Gaussian Basis Set Hartree-Fock, Density Functional Theory, and Beyond on GPUs; 4.1 Quantum Chemistry Review; 4.2 Hardware and CUDA Overview; 4.3 GPU ERI Evaluation; 4.4 Integral-Direct Fock Construction on GPUs.…”
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Recent advances in density functional methods. Part III

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Electronic basis of the strength of materials by Gilman, John J. (John Joseph)

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Tensor Numerical Methods in Electronic Structure Calculations : Basic Algorithms and Applications. by Khoromskaia, Venera

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Density-Functional Theory of Atoms and Molecules. by Parr, Robert G.

Subjects: “…Electronic structure.…”
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Graphene and its fascinating attributes

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Conical Intersections : Electronic Structure, Dynamics & Spectroscopy. by Domcke, Wolfgang

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Chemistry. exploring atomic and electronic structure /...

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Electronic Structure, Correlation Effects and Physical Properties of d- and f-Metals and their Compounds. by Irkhin, V. Yu

Table of Contents: “…""4.1 EXCHANGE INTERACTIONS AND THE HEISENBERG MODEL FOR LOCALIZED SPINS""""4.2 MAGNETIC SUSCEPTIBILITY OF PARAMAGNETICTRANSITION METALS""; ""4.3 ITINERANT ELECTRON FERROMAGNETISM AND THE STONER THEORY""; ""4.4 SPIN-FLUCTUATION THEORIES""; ""4.5 ELECTRONIC STRUCTURE AND PROPERTIES OF HALF-METALLIC FERROMAGNETS""; ""4.6 MAGNETISM OF HIGHLY-CORRELATED d-SYSTEMS""; ""4.7 MAGNETISM OF RARE EARTHS AND ACTINIDES""; ""4.8 MAGNETIC ANISOTROPY""; ""4.8.1 Quenching of orbital momenta by periodic lattice potential and magnetic anisotropy of d-metals""; ""4.8.2 Magnetic anisotropy of rare earths""…”
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Computational methods for large systems : electronic structure approaches for biotechnology and nanotechnology /

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Plenty of room for biology at the bottom : an introduction to bionanotechnology by Gazit, Ehud

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Introduction to the electron theory of metals by Mizutani, Uichirō

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Fundamental Concepts in Heterogeneous Catalysis. by Nørskov, Jens K.

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Proceedings of the 1st International Discussion Meeting on Superionic Conductor Physics : Kyoto, Japan, 10-14 September 2003

Table of Contents: “…Physical studies of electronic structure and ionic dynamics in superionic conductors /…”
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Structure and bonding in crystalline materials by Rohrer, Gregory S.

Table of Contents: “…Atomic orbitals and the electronic structure of the atom…”
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Advances in electrical and magnetic ceramics : 12th International Ceramics Congress, Part F : proceedings of the 12th International Ceramics Congress, part of CIMTEC 2010--12th Int...

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An introduction to mathematical modeling : a course in mechanics by Oden, J. Tinsley (John Tinsley), 1936-

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Introduction to the physics of silicene and other 2D materials by Cahangirov, Seymur, Sahin, Hasan, Assoc. Prof. Dr, Le Lay, G. (Guy), Rubio, Angel

Table of Contents: “….- Atomic structure and stability of silicene.- Electronic structure of silicene.- Various functionals and beyond DFT.- Experimental realization on substrates.- Atomic and electronic structure of 3x3 silicene on 4x4 Ag (111).- Emergence of mysterious v3xv3 structures; towards multilayer growth.- Dumbbell structure and growth kinetics.- Silicites; layered allotropes of silicon.…”
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The molecule-metal interface

Table of Contents: “…Atomic structure -- pt. 3. Electronic structure.…”
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Introduction to molecular magnetism : from transition metals to lanthanides by Benelli, Cristiano, Gatteschi, D. (Dante)

Table of Contents: “…Electronic structures of free ions -- Electronic structure of coordinated ions -- Coordination chemistry and molecular magnetism -- Magnetism of ions -- Molecular orbital of isolated magnetic centers -- Toward the molecular ferromagnet -- Molecular orbital of coupled systems -- Structure and properties of p magnetic orbitals systems -- Structure and properties of coupled systems: d, f -- Dynamic properties -- SMM past and present -- Single ion magnet (SIM) -- SMM with lanthanides -- Single chain magnets (SCM) and more -- Magic dysprosium -- Molecular spintronics -- Hunting for quantum effects -- Controlling the growth -- ESR -- NMR -- Magnetic resonance imaging -- Some applications of MM.…”
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Introduction to organic semiconductor heterojunctions by Yan, Donghang

Table of Contents: “…Organic heterostructure in electronic devices -- Weak epitaxy growth of organic semiconductor thin film -- Interfacial electronic structure in organic semiconductor heterojunctions -- Charge transport in organic heterojunctions -- Organic heterojunction applications in electronic devices -- Organic heterojunction semiconductors.…”
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Thermoelectric materials : advances and applications by Barber, Enrique Maciá

Table of Contents: “…Cover; Contents; Preface; Chapter 1: Basic Notions; Chapter 2: Fundamental Aspects; Chapter 3: The Structural Complexity Approach; Chapter 4: The Electronic Structure Role; Chapter 5: Beyond Periodic Order; Chapter 6: Organic Semiconductors and Polymers; Bibliography; Back Cover…”
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Trends in magnetism : nanomagnetism (EASTMAG-2013) : selected, peer reviewed papers from the V Euro-Asian Symposium "Trends in MAGnetism": Nanomagnetism (EASTMAG-2013) September 15...

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Nonlinear optical borate crystals : principles and applications by Chen, Chuangtian, 1937-

Table of Contents: “…2.2.5 The Na2SbF5 Crystal2.2.6 KB5O8 4H2O or K[B5O6(OH)4] 2H2O (KB5) Crystal; 2.2.7 The NaNO2 Crystal; 2.3 The Relationship between the Anionic Group and the Absorption Edge of Inorganic Crystals on the UV Side; 2.3.1 The Model and Approximation; 2.3.2 Absorption Edge Calculations for the Isolated Anionic Group Type; 2.3.2.1 Electronic Structure of ß-BaB2O4 (BBO); 2.3.2.2 Electronic Structure of LiB3O5 (LBO); 2.3.2.3 Electronic Structure of KBe2BO3F2 (KBBF); 2.3.2.4 Electronic Structure of KB5O8 4H2O; 2.3.2.5 Electronic Structure of KH2PO4 (KDP); 2.3.2.6 Electronic Structure of Na2SbF5.…”
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Introduction to computational chemistry by Jensen, Frank

Table of Contents: “…Force field methods -- Electronic structure methods -- Electron correlation methods -- Basis sets -- Density functional methods -- Valence bond methods -- Relativistic methods -- Wave function analysis -- Molecular properties -- Illustrating the concepts -- Optimization techniques -- Statistical mechanics and transition state theory -- Simulation techniques -- Qualitative theories -- Mathemtical methods -- Statistics and QSAR.…”
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Properties of perovskites and other oxides

Table of Contents: “…Electron paramagnetic resonance -- Transition-metal ions in pyramidal oxygen coordination -- Photochromism -- The Jahn-Teller effect -- Non-Kramers ions -- Off-center ions and a special Cr3+ center -- Structural phase transitions -- Dipolar and quantum paraelectric behavior -- Electronic structure of SrTiO3 -- Experimental evidence of Fermi glasses and itinerant polarons -- Superconductivity.…”
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Electronic materials science by Irene, Eugene A.

Table of Contents: “…ELECTRONIC MATERIALS SCIENCE; CONTENTS; Preface; 1 Introduction to Electronic Materials Science; 2 Structure of Solids; 3 Diffraction; 4 Defects in Solids; 5 Diffusion in Solids; 6 Phase Equilibria; 7 Mechanical Properties of Solids--Elasticity; 8 Mechanical Properties of Solids--Plasticity; 9 Electronic Structure of Solids; 10 Electronic Properties of Materials; 11 Junctions and Devices and the Nanoscale; Index.…”
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Advances in Chemical Physics. by Rice, Stuart A.

Table of Contents: “…ADVANCES IN CHEMICAL PHYSICS VOLUME 140; CONTRIBUTORS TO VOLUME 140; INTRODUCTION; CONTENTS; THE SECOND LAW OF NONEQUILIBRIUM THERMODYNAMICS: HOW FAST TIME FLIES; MULTIPARTICLE COLLISION DYNAMICS: SIMULATION OF COMPLEX SYSTEMS ON MESOSCALES; TWO-PATHWAY EXCITATION AS A COHERENCE SPECTROSCOPY; TIME-DEPENDENT TRANSITION STATE THEORY; ELECTRONIC STRUCTURE REFERENCE CALCULATIONS FOR DESIGNING AND INTERPRETING P AND T VIOLATION EXPERIMENTS; AUTHOR INDEX; SUBJECT INDEX.…”
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Density functional theory : a practical introduction by Sholl, David S.

Table of Contents: “…-- DFT Calculations for Simple Solids -- Nuts and Bolts of DFT Calculations -- DFT Calculations for Surfaces of Solids -- DFT Calculations of Vibrational Frequencies -- Calculating Rates of Chemical Processes Using Transition State Theory -- Equilibrium Phase Diagrams from Ab Initio Thermodynamics -- Electronic Structure and Magnetic Properties -- Ab Initio Molecular Dynamics -- Accuracy and Methods beyond "Standard" Calculations.…”
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Graphite intercalation compounds and applications by Enoki, Toshiaki, Suzuki, Masatsugu, Endo, Morinobu

Table of Contents: “…Contents; 1 Introduction; 2 Synthesis and Intercalation Chemistry; 3 Structures and Phase Transitions; 4 Lattice Dynamics; 5 Electronic Structures; 6 Electron Transport Properties; 7 Magnetic Properties; 8 Surface Properties and Gas Adsorption; 9 GICs and Batteries; 10 Highly Conductive Graphite Fibers; 11 Exfoliated Graphite Formed by Intercalation; 12 Intercalated Fullerenes and Carbon Nanotubes; Index.…”
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Chemical modelling : applications and theory. Vol. 2, A review of the literature published between June 1999 and May 2001

Table of Contents: “…Front matter;Preface;Contents;Simulation of the liquid state;Enumeration in chemistry;Density functional theory;Numerical methods for the solution of 1D, 2D and 3D differential equations arising in chemical problems;Computer-aided drug design 2000-2001;Electric multipoles, polarizabilities, hyperpolarizabilities and analogous magnetic properties;Many-body perturbation theory and its application to the molecular electronic structure problem;Quantum topological atoms.…”
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Superconducting intercalated graphite by Emerya, Nicolas

Table of Contents: “…General introduction about carbon materials -- Graphite : variety, bonds, crystalline and electronic structures, anisotropy and material considered as a host structure -- Chemical anisotropy -- Donor-type graphite intercalation compounds -- Binary graphite intercalation compounds -- Superconductivity of binary graphite intercalatio compounds -- Ternary graphite intercalation compounds -- Superconductivity of ternary graphite intercalation compounds -- Short general idea about the superconductivity of the other intercalated carbon materials -- Conclusion.…”
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Chemical Bonding at Surfaces and Interfaces. by Nilsson, Anders

Table of Contents: “…Front Cover; Chemical Bonding at Surfaces and Interfaces; Copyright Page; Table of Contents; Preface; Chapter 1 Surface Structure; Chapter 2 Adsorbate Electronic Structure and Bonding on Metal Surfaces; Chapter 3 The Dynamics of Making and Breaking Bonds at Surfaces; Chapter 4 Heterogeneous Catalysis; Chapter 5 Semiconductor Surface Chemistry; Chapter 6 Surface Electrochemistry; Chapter 7 Geochemistry of Mineral Surfaces and Factors Affecting Their Chemical Reactivity; Index.…”
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Defects and diffusion in semiconductors XIII

Table of Contents: “…Defects and Diffusion in Semiconductors XIII; Table of Contents; Effect of KCl Addition upon the Photocatalytic Activity of Zinc Sulphide; Localized Vibrational Mode in Manganese-Doped Zinc Sulphide and Cadmium Sulphide Nanoparticles; The Effect of a Light Impurity on the Electronic Structure of Dislocations in NiAl; Analysis of Finite Element Discretisation Schemes for Multi-Phase Darcy Flow; Theoretical Investigations of the Defect Structure for Ni3+ in ZnO; Abstracts; Keywords Index; Authors Index.…”
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Atomic and molecular nonlinear optics : theory, experiment and computation : a homage to the pioneering work of Stanisław Kielich (1925-1993)

Table of Contents: “…Title Page; About the Editors; Contents; Memories to Stanislaw Kielich: My Teacher, My Mentor and My Friend; Stanislaw Kielich -- A Personal Memoir; My Memories of Stanislaw Kielich; To the Memory of Stanislas Kielich; Working with Professor Stanislaw Kielich; On the Quantization of the Potential Amplitude in the Schrodinger Equation; Irreducible Spherical Representation of some Fourth-Rank Tensors; Theoretical Study of the Electronic Structure of the Alkaline Earth BeLi2+ ion; Exploring NLO Response of 9,10-Donor-Acceptor Substituted Bichromophoric Anthracene Derivatives.…”
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Reviews in Computational Chemistry. by Parrill, Abby L.

Table of Contents: “…Cover; Title Page; Copyright; Contents; List of Contributors; Preface; Contributors to Previous Volumes; Chapter 1 Chemical Bonding at High Pressure; High-Pressure Science; Motivation; Pressure in Industrial Processes; High-Pressure Experiments; Pressure Effects in Materials; Close Packing and Metallicity-or Not; Hydrogen and Hydrogen-Rich Compounds; Molecular Crystals; Closed-Shell Reactivity; Unusual Chemistry; New Electronic States; Electronic Structure Calculations on Materials Under Pressure; Density and Wave Function -- Based Approaches; Basis Sets and Pseudopotentials.…”
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Quantum mechanics with applications to nanotechnology and information science by Band, Yehuda Benzion, 1946-

Table of Contents: “…Electronic properties of solids -- chapter 10. Electronic structure of multielectron systems -- chapter 11. …”
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Reviews in Computational Chemistry, 26. by Lipkowitz, Kenneth B.

Table of Contents: “…Computations of Noncovalent p Interactions; 2. Reliable Electronic Structure Computations for Weak Noncovalent Interactions in Clusters; 3. …”
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A guide to chalcogen-nitrogen chemistry by Chivers, T. (Tristram), 1940-

Table of Contents: “…Applications of physical methods -- 4. Electronic structures and reactivity patterns -- 5. Binary systems -- 6. …”
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