Density Functional Theory

16-Electron cycloheptatrienyl zirconium allyl complexes

Inorganic Chemistry / Organic Chemistry / Organometallic Chemistry / Density Functional Theory

Analysis of an elliptical crack parallel to a bimaterial interface under tension

Materials Engineering / Mechanical Engineering / Civil Engineering / Modeling / Density-functional theory / Mechanics of Materials / Elasticity / Density Functional Theory / Stress Intensity Factor / Interface / Integral Equation / Traction / Numerical Calculation / Elastic Constant / Mechanics of Materials / Elasticity / Density Functional Theory / Stress Intensity Factor / Interface / Integral Equation / Traction / Numerical Calculation / Elastic Constant

Facial expression recognition using pseudo 3-D hidden Markov models

Computer Science / Face Recognition / Facial expression / Image Classification / Hidden Markov Models / Density Functional Theory / hidden Markov model / Image recognition / Viterbi algorithm / Baum Welch / Density Functional Theory / hidden Markov model / Image recognition / Viterbi algorithm / Baum Welch

Cyclic α-Amino Acids via Enantioselective Metal-Catalyzed Cascade Reactions of Dienamides in Supercritical Carbon Dioxide

Analytical Chemistry / Computational Chemistry / Quantum Chemistry / Inorganic Chemistry / Organic Chemistry / Physical Chemistry / Crystallography / Medicinal Chemistry / Polymer Chemistry / Reaction Mechanisms / Green Chemistry / Structure / Biosensors / Supramolecular Chemistry / Electrochemistry / Catalysis / Kinetics / Photochemistry / Spectroscopy / Mass Spectrometry / Self Assembly / Nanotechnology / Biological Chemistry / Pharmaceutical Chemistry / Surface Chemistry / Ionic Liquids / Biocatalysis / Ab initio calculations / Sensors / Scientific / Educational / Density Functional Theory / Combinatorial Chemistry / Colloids / Macromolecules / Interfaces / Proteins / CHEMICAL SCIENCES / Supercritical carbon dioxide / Crystal Structures / BioSensors / Combinatorial / Physical Chemistry / Crystallography / Medicinal Chemistry / Polymer Chemistry / Reaction Mechanisms / Green Chemistry / Structure / Biosensors / Supramolecular Chemistry / Electrochemistry / Catalysis / Kinetics / Photochemistry / Spectroscopy / Mass Spectrometry / Self Assembly / Nanotechnology / Biological Chemistry / Pharmaceutical Chemistry / Surface Chemistry / Ionic Liquids / Biocatalysis / Ab initio calculations / Sensors / Scientific / Educational / Density Functional Theory / Combinatorial Chemistry / Colloids / Macromolecules / Interfaces / Proteins / CHEMICAL SCIENCES / Supercritical carbon dioxide / Crystal Structures / BioSensors / Combinatorial

Structure and Energetics of Group 14 (IV-A) Halides: A Comparative Density Functional-Pseudopotential Study

Density Functional Theory / THEORETICAL AND COMPUTATIONAL CHEMISTRY

Multivariate dependence modeling using copulas

Density Functional Theory / Working Papers

Np Incorporation into Uranyl Alteration Phases: A Quantum Mechanical Approach

Thermodynamics / Monte Carlo Simulation / Quantum Mechanics / Materials / Density Functional Theory / Experimental Study / Wave propagation / Hydrogen Peroxide / Silicon Oxide / Force Field Analysis / Monte Carlo Method / Spent Nuclear Fuel / Experimental Study / Wave propagation / Hydrogen Peroxide / Silicon Oxide / Force Field Analysis / Monte Carlo Method / Spent Nuclear Fuel

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