Quantum Chemistry

Transport of excitation energy in a three-dimensional doped molecular crystal

Quantum Chemistry / Quantum / Impurity / Three Dimensional / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Energy Transfer / Exciton / Hamiltonian / Energy Transfer / Exciton / Hamiltonian

Peptide models XXIII. Conformational model for polar side-chain containing amino acid residues: A comprehensive analysis of RHF, DFT, and MP2 properties of HCO-L-SER-NH2

Computational Chemistry / Quantum Chemistry / Amino Acid Profile / THEORETICAL AND COMPUTATIONAL CHEMISTRY

La modelización molecular como herramienta para el diseño de nuevos polímeros conductores

Quantum Chemistry / Molecular modeling / Conducting Polymer / Electronic properties / Structural Change / Electronic Structure / Polímeros / Molecular Structure / Electronic Structure / Polímeros / Molecular Structure

Peptide models XXIII. Conformational model for polar side-chain containing amino acid residues: A comprehensive analysis of RHF, DFT, and MP2 properties of HCO-L-SER-NH2

Computational Chemistry / Quantum Chemistry / Amino Acid Profile / THEORETICAL AND COMPUTATIONAL CHEMISTRY

NDDO/MC: A new semiempiricalSCFMO method for transition metal complexes

Quantum Chemistry / Transition-Metal Oxides / Metal Complexes / Nickel / Binding Energy / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Organic Compound / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Organic Compound

Empirical performance-model driven data layout optimization

Distributed Computing / Quantum Chemistry / Program Transformation / Parallel & Distributed Computing / Computer Model / Domain specific language / Performance Model / Semantic Information / Compiler Optimization / Experimental Measurement / Domain specific language / Performance Model / Semantic Information / Compiler Optimization / Experimental Measurement

A Relativistic-Quantum Theory: An Experimental Framework

Condensed Matter Physics / Nuclear Physics / Quantum Physics / Quantum Chemistry / Relativistic Quantum Mechanics / Ultrasonics

Anomalous transport in plasmas

Quantum Chemistry / THEORETICAL AND COMPUTATIONAL CHEMISTRY

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

Approach to potential energy surfaces by neural networks. A review of recent work

Quantum Chemistry / Monte Carlo / Self Assembly / Neural Network / Quantum / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Potential Energy Surface / Feed Forward Neural Network / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Potential Energy Surface / Feed Forward Neural Network

Two-photon absorption spectra of carotenoids compounds

Engineering / Quantum Chemistry / Kinetics / Applied Physics / Mathematical Sciences / Applied / Physical sciences / Long Range / Electronic Structure / Room Temperature / Excited states / Cross Section / Degeneration / Organic Compound / Two Photon Absorption / Applied / Physical sciences / Long Range / Electronic Structure / Room Temperature / Excited states / Cross Section / Degeneration / Organic Compound / Two Photon Absorption

Ab initio electron energy-loss spectra and depolarization effects: Application to carbon nanotubes

Quantum Chemistry / THEORETICAL AND COMPUTATIONAL CHEMISTRY

A separable model of N interacting Particles

Quantum Chemistry / Schrodinger equation / Quantum Harmonic Oscillator / THEORETICAL AND COMPUTATIONAL CHEMISTRY

La modelización molecular como herramienta para el diseño de nuevos polímeros conductores

Quantum Chemistry / Molecular modeling / Conducting Polymer / Electronic properties / Structural Change / Electronic Structure / Polímeros / Polimeros / Molecular Structure / Electronic Structure / Polímeros / Polimeros / Molecular Structure

Peptide models XXIII. Conformational model for polar side-chain containing amino acid residues: A comprehensive analysis of RHF, DFT, and MP2 properties of HCO-L-SER-NH2

Computational Chemistry / Quantum Chemistry / Amino Acid Profile / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Jcc

Anomalous transport in plasmas

Quantum Chemistry / THEORETICAL AND COMPUTATIONAL CHEMISTRY

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