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Theoretical and Computational Chemistry
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The concept ** Theoretical and Computational Chemistry** represents the subject, aboutness, idea or notion of resources found in **University of Oklahoma Libraries**.

The Resource
Theoretical and Computational Chemistry
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The concept

**Theoretical and Computational Chemistry**represents the subject, aboutness, idea or notion of resources found in**University of Oklahoma Libraries**.- Label
- Theoretical and Computational Chemistry

## Context

Context of Theoretical and Computational Chemistry#### Subject of

- 50 Years of Structure and Bonding – The Anniversary Volume
- 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012) : A Conference Selection from Theoretical Chemistry Accounts
- A New-Generation Density Functional : Towards Chemical Accuracy for Chemistry of Main Group Elements
- A Primer in Density Functional Theory
- A Primer on QSAR/QSPR Modeling : Fundamental Concepts
- A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate Compounds
- A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compounds
- A Theoretical Study of Pd-Catalyzed C-C Cross-Coupling Reactions
- Ab Initio Calculations of Conformational Effects on 13C NMR Spectra of Amorphous Polymers
- Adsorption and Phase Behaviour in Nanochannels and Nanotubes
- Advanced Quantum Mechanics
- Advanced Quantum Mechanics
- Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology
- Advances in the Theory of Atomic and Molecular Systems : Conceptual and Computational Advances in Quantum Chemistry
- Advances in the Theory of Atomic and Molecular Systems : Dynamics, Spectroscopy, Clusters, and Nanostructures
- Advances in the Theory of Quantum Systems in Chemistry and Physics
- An Introduction to Chemoinformatics
- An Introduction to Kinetic Monte Carlo Simulations of Surface Reactions
- Analysis of Samples of Clinical and Alimentary Interest with Paper-based Devices
- Applications of Evolutionary Computation in Chemistry
- Applications of Topological Methods in Molecular Chemistry
- Astrochemistry and Astrobiology
- Asymptotic Methods in Quantum Mechanics : Application to Atoms, Molecules and Nuclei
- Atomic Structure Theory : Lectures on Atomic Physics
- Atomistic Approaches in Modern Biology : From Quantum Chemistry to Molecular Simulations
- Atoms and Molecules in Intense Fields
- Biological Functions for Information and Communication Technologies : Theory and Inspiration
- Biophysics and Structure to Counter Threats and Challenges
- Biophysics and the Challenges of Emerging Threats
- Bonding and Charge Distribution in Polyoxometalates: A Bond Valence Approach
- Bonding in Electron-Rich Molecules : Qualitative Valence-Bond Approach via Increased-Valence Structures
- Boron : The Fifth Element
- Bridging the Time Scales : Molecular Simulations for the Next Decade
- Brillouin-Wigner Methods for Many-Body Systems
- Cellular Automata Modeling of Chemical Systems
- Chemical Cosmology
- Chemical Optimization Algorithm for Fuzzy Controller Design
- Chemistry from First Principles
- Chemistry: The Key to our Sustainable Future
- Cleaner Combustion : Developing Detailed Chemical Kinetic Models
- Compendium of Quantum Physics : Concepts, Experiments, History and Philosophy
- Complexity in Chemistry and Beyond: Interplay Theory and Experiment : New and Old Aspects of Complexity in Modern Research
- Complexity in Chemistry, Biology, and Ecology
- Computational Characterisation of Gold Nanocluster Structures
- Computational Chemistry : Introduction to the Theory and Applications of Molecular and Quantum Mechanics
- Computational Chemistry and Molecular Modeling : Principles and Applications
- Computational Mechanisms of Au and Pt Catalyzed Reactions
- Computational Methods for Physicists : Compendium for Students
- Computational Methods in Chemical Engineering with Maple
- Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes : From Bioinformatics to Molecular Quantum Mechanics
- Computational Organometallic Chemistry
- Computational Physics : Simulation of Classical and Quantum Systems
- Computational Physics : Simulation of Classical and Quantum Systems
- Computational Studies of Transition Metal Nanoalloys
- Computational studies of RNA and DNA
- Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 1
- Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 2
- Computer Simulations of Liquid Crystals and Polymers : Proceedings of the NATO Advanced Research Workshop on Computational Methods for Polymers and Liquid Crystalline Polymers, Erice, Italy. 16-22 July 2003
- Computer-Based Modeling of Novel Carbon Systems and Their Properties : Beyond Nanotubes
- Conformation-Dependent Design of Sequences in Copolymers I
- Conformation-Dependent Design of Sequences in Copolymers II
- Control and Prediction of Solid-State of Pharmaceuticals : Experimental and Computational Approaches
- Correlation and Localization
- DNA Computing : 9th International Workshop on DNA Based Computers, DNA9, Madison, WI, USA, June 1-3, 2003, revised Papers
- Density Functional Theory : An Advanced Course
- Density Functional Theory in Quantum Chemistry
- Density Functionals : Thermochemistry
- Density Functionals: Theory and Applications : Proceedings of the Tenth Chris Engelbrecht Summer School in Theoretical Physics Held at Meerensee, near Cape Town, South Africa, 19–29 January 1997
- Development of New Radical Cascades and Multi-Component Reactions : Application to the Synthesis of Nitrogen-Containing Heterocycles
- Dielectric Properties of Isolated Clusters : Beam Deflection Studies
- Digital Simulation in Electrochemistry
- Distance, Symmetry, and Topology in Carbon Nanomaterials
- Dynamics in Enzyme Catalysis
- Einstein in Matrix Form : Exact Derivation of the Theory of Special and General Relativity without Tensors
- Electron Scattering : From Atoms, Molecules, Nuclei and Bulk Matter
- Electron, Spin and Momentum Densities and Chemical Reactivity
- Electronic Structure and Number Theory : Bohr’s Boldest Dream
- Electronic and Magnetic Properties of Chiral Molecules and Supramolecular Architectures
- Emulsion-based Free-Radical Retrograde-Precipitation Polymerization
- Energy Level Alignment and Electron Transport Through Metal/Organic Contacts : From Interfaces to Molecular Electronics
- Energy Transfer Dynamics in Biomaterial Systems
- Energy and Entropy : Equilibrium to Stationary States
- Entropies of Condensed Phases and Complex Systems : A First Principles Approach
- Fluid Transport in Nanoporous Materials : Proceedings of the NATO Advanced Study Institute, held in La Colle sur Loup, France, 16-28 June 2003
- Free Energy Calculations : Theory and Applications in Chemistry and Biology
- Frontiers in Quantum Methods and Applications in Chemistry and Physics : Selected Proceedings of QSCP-XVIII (Paraty, Brazil, December, 2013)
- Frontiers in Quantum Systems in Chemistry and Physics
- Frustrated Lewis Pairs I : Uncovering and Understanding
- Frustrated Lewis Pairs II : Expanding the Scope
- Fundamentals of Quantum Chemistry : Molecular Spectroscopy and Modern Electronic Structure Computations
- Fundamentals of Time-Dependent Density Functional Theory
- Gold Clusters, Colloids and Nanoparticles I
- Gold Clusters, Colloids and Nanoparticles II
- Green-Function Theory of Chemisorption
- Gregory S. Ezra : A Festschrift from Theoretical Chemistry Accounts
- Group Theory Applied to Chemistry
- Growth Mechanisms and Novel Properties of Silicon Nanostructures from Quantum-Mechanical Calculations
- Guide to Biomolecular Simulations
- Guosen Yan : A Festschrift from Theoretical Chemistry Accounts
- Handbook of Computational Chemistry
- Handbook of Materials Modeling
- Heterogeneous Materials : Nonlinear and Breakdown Properties and Atomistic Modeling
- Heterogeneous Materials I : Linear Transport and Optical Properties
- High Performance Computing in Science and Engineering ' 05 : Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2005
- High Performance Computing in Science and Engineering ' 06 : Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2006
- High Performance Computing in Science and Engineering ' 07 : Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2007
- High Performance Computing in Science and Engineering ' 08 : Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2008
- High Performance Computing in Science and Engineering '10 : Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2010
- High Performance Computing in Science and Engineering '11 : Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2011
- High Performance Computing in Science and Engineering ‘12 : Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2012
- High Performance Computing in Science and Engineering ‘13 : Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2013
- High Performance Computing in Science and Engineering ‘14 : Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2014
- High Performance Computing in Science and Engineering, Garching/Munich 2009 : Transactions of the Fourth Joint HLRB and KONWIHR Review and Results Workshop, Dec. 8-9, 2009, Leibniz Supercomputing Centre, Garching/Munich, Germany
- High Performance Computing on Vector Systems 2008
- High Performance Computing on Vector Systems 2011
- High Pressure Molecular Science
- High-Performance Computing
- Hybrid Methods of Molecular Modeling
- Hydrogen Bonding - New Insights
- Intermolecular Forces and Clusters I
- Intermolecular Forces and Clusters II
- Introduction to Computational Mass Transfer : With Applications to Chemical Engineering
- Investigation of Reactions Involving Pentacoordinate Intermediates : The Mechanism of the Wittig Reaction
- Ionic Liquid Bulk and Interface Properties : Electronic Interaction, Molecular Orientation and Growth Characteristics
- Judgement and the Epistemic Foundation of Logic
- Kinetics and Dynamics : From Nano- to Bio-Scale
- Lasers in Chemistry
- Linear-Scaling Techniques in Computational Chemistry and Physics : Methods and Applications
- Liquid Crystals I
- Liquid Crystals II
- Localized to Itinerant Electronic Transition in Perovskite Oxides
- Magnetic Functions Beyond the Spin-Hamiltonian
- Magnetic Interactions in Molecules and Solids
- Many-Electron Approaches in Physics, Chemistry and Mathematics : A Multidisciplinary View
- Marco Antonio Chaer Nascimento : A Festschrift from Theoretical Chemistry Accounts
- Mathematical Models and Methods for Ab Initio Quantum Chemistry
- Metal-Oxo and Metal-Peroxo Species in Catalytic Oxidations
- Micro Total Analysis Systems 2002 : Proceedings of the μTAS 2002 Symposium, held in Nara, Japan, 3–7 November 2002 Volume 2
- Modeling Marvels : Computational Anticipation of Novel Molecules
- Modeling Nanoscale Imaging in Electron Microscopy
- Modelling the Dissociation Dynamics and Threshold Photoelectron Spectra of Small Halogenated Molecules
- Modern Charge-Density Analysis
- Modern Crystallography 2 : Structure of Crystals
- Modern Thermodynamics : Based on the Extended Carnot Theorem
- Molecular Diversity in Drug Design
- Molecular Machines and Motors
- Molecular Modeling and Dynamics of Bioinorganic Systems
- Molecular Quantum Dynamics : From Theory to Applications
- Molecular Quantum Similarity in QSAR and Drug Design
- Molecular Response Functions for the Polarizable Continuum Model : Physical basis and quantum mechanical formalism
- Multi-scale Quantum Models for Biocatalysis : Modern Techniques and Applications
- Multiscale Modeling and Simulation in Science
- Multiscale Molecular Methods in Applied Chemistry
- Multiscale and Multiphysics Computational Frameworks for Nano- and Bio-Systems
- Nanostructured Materials
- Non-Linear Optical Properties of Matter : From molecules to condensed phases
- Non-Linear Optical Response in Atoms, Molecules and Clusters : An Explicit Time Dependent Density Functional Approach
- Noncovalent Forces
- Nuclides.net : An Integrated Environment for Computations on Radionuclides and Their Radiation
- Numerical Quantum Dynamics
- Optical Spectroscopy and Computational Methods in Biology and Medicine
- Orbitals in Chemistry
- Orotidine Monophosphate Decarboxylase : A Mechanistic Dialogue
- Pathways to Modern Chemical Physics
- Periodic Nanostructures
- Perspectives in Electronic Structure Theory
- Physical Models of Semiconductor Quantum Devices
- Physics of Biological Systems : From Molecules to Species
- Plasmonics: Theory and Applications
- Polymer Analysis/Polymer Theory
- Potential Energy Surfaces : Proceedings of the Mariapfarr Workshop in Theoretical Chemistry
- Practical Aspects of Computational Chemistry : Methods, Concepts and Applications
- Practical Aspects of Computational Chemistry I : An Overview of the Last Two Decades and Current Trends
- Practical Aspects of Computational Chemistry II : An Overview of the Last Two Decades and Current Trends
- Practical Aspects of Computational Chemistry III
- Principles and Applications of Density Functional Theory in Inorganic Chemistry I
- Principles and Applications of Density Functional Theory in Inorganic Chemistry II
- Principles of Evolution : From the Planck Epoch to Complex Multicellular Life
- Principles of Soft-Matter Dynamics : Basic Theories, Non-invasive Methods, Mesoscopic Aspects
- Quantum Chemistry of Solids : The LCAO First Principles Treatment of Crystals
- Quantum Dynamical Semigroups and Applications
- Quantum Dynamics of Complex Molecular Systems
- Quantum Mechanics
- Quantum Mechanics: Genesis and Achievements
- Quantum Modeling of Complex Molecular Systems
- Quantum Simulations of Materials and Biological Systems
- Quantum Systems in Chemistry and Physics : Progress in Methods and Applications
- Radioactivity Radionuclides Radiation
- Rare-Earths and Actinides in High Energy Spectroscopy
- Reaction and Molecular Dynamics : Proceedings of the European School on Computational Chemistry, Perugia, Italy, July (1999)
- Reactive Flows, Diffusion and Transport : From Experiments via Mathematical Modeling to Numerical Simulation and Optimization
- Recent Progress in Coupled Cluster Methods : Theory and Applications
- Robust Numerical Methods for Singularly Perturbed Differential Equations : Convection-Diffusion-Reaction and Flow Problems
- Rotational Isomeric State Models in Macromolecular Systems
- Scientific Computing with MATLAB
- Scientific Computing with MATLAB and Octave
- Scientific Computing with MATLAB and Octave
- Selectivity in the Synthesis of Cyclic Sulfonamides : Application in the Synthesis of Natural Products
- Self-Assembly of Flat Organic Molecules on Metal Surfaces : A Theoretical Characterisation
- Self-Organization of Molecular Systems : From Molecules and Clusters to Nanotubes and Proteins
- Silicon Versus Carbon : Fundamental Nanoprocesses, Nanobiotechnology and Risks Assessment
- Simulation Studies of Recombination Kinetics and Spin Dynamics in Radiation Chemistry
- Single Molecular Machines and Motors : Proceedings of the 1st International Symposium on Single Molecular Machines and Motors, Toulouse 19-20 June 2013
- Specific Intermolecular Interactions of Element-Organic Compounds
- Specific Intermolecular Interactions of Nitrogenated and Bioorganic Compounds
- Specific Intermolecular Interactions of Organic Compounds
- State-to-State Dynamical Research in the F+H2 Reaction System
- Statistical Complexity : Applications in Electronic Structure
- Statistical Mechanics for Engineers
- Steric Effects in the Chemisorption of Vibrationally Excited Methane on Nickel
- Stochastic Energetics
- Strength from Weakness: Structural Consequences of Weak Interactions in Molecules, Supermolecules, and Crystals
- Structural Bioinformatics of Membrane Proteins
- Structure and Function
- Structure, Bonding and Reactivity of Heterocyclic Compounds
- Supramolecular Science : Where It Is and Where It Is Going
- Symmetry Theory in Molecular Physics with Mathematica : A new kind of tutorial book
- Synergetics of Molecular Systems
- Tensor Spaces and Numerical Tensor Calculus
- The Augmented Spherical Wave Method : A Comprehensive Treatment
- The Augmented Spherical Wave Method : A Comprehensive Treatment
- The Chemical Bond I : 100 Years Old and Getting Stronger
- The Chemical Bond II : 100 Years Old and Getting Stronger
- The Chemistry of Matter Waves
- The Chemistry of Zirconacycles and 2,6-Diazasemibullvalenes : Synthesis, Structures, Reactions, and Applications in the Synthesis of Novel N-Heterocycles
- The DV-Xα Molecular-Orbital Calculation Method
- The Diffuse Interface Approach in Materials Science : Thermodynamic Concepts and Applications of Phase-Field Models
- The Fundamentals of Atomic and Molecular Physics
- The Jahn-Teller Effect : Fundamentals and Implications for Physics and Chemistry
- The Mathematics and Topology of Fullerenes
- The Non-Ergodic Nature of Internal Conversion : An Experimental and Theoretical Approach
- The Quantum Gamble
- Theoretical Aspects of Heterogeneous Catalysis
- Theoretical Aspects of Transition Metal Catalysis
- Theoretical Chemistry in Belgium : A Topical Collection from Theoretical Chemistry Accounts
- Theoretical Femtosecond Physics : Atoms and Molecules in Strong Laser Fields
- Theoretical Modeling of Inorganic Nanostructures : Symmetry and ab-initio Calculations of Nanolayers, Nanotubes and Nanowires
- Theoretical and Experimental Sonochemistry Involving Inorganic Systems
- Theoretical and Quantum Mechanics : Fundamentals for Chemists
- Theory of Charge Transport in Carbon Electronic Materials
- Thermodynamics in Mineral Sciences : An Introduction
- Thom H. Dunning, Jr. : A Festschrift from Theoretical Chemistry Accounts
- Time-Dependent Density Functional Theory
- Topics in Theoretical and Computational Nanoscience : From Controlling Light at the Nanoscale to Calculating Quantum Effects with Classical Electrodynamics
- Topics in the Theory of Chemical and Physical Systems : Proceedings of the 10th European Workshop on Quantum Systems in Chemistry and Physics held at Carthage, Tunisia, in September 2005
- Topological Modelling of Nanostructures and Extended Systems
- Transition Metal and Rare Earth Compounds III : Excited States, Transitions, Interactions
- Vibronic Interactions and the Jahn-Teller Effect : Theory and Applications

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