Ab Initio Calculation

Two-Dimensional Molecular Crystals of Phosphonic Acids on Graphene

Scanning Probe Microscopy / Raman Spectroscopy / Multidisciplinary / Ab Initio Calculation

Ab initio potential energy surfaces, total absorption cross sections, and product …

Engineering / Chemical Physics / Ultraviolet / VIBRATION ANALYSIS / Solid State electronic devices / Physical sciences / Magnetic Susceptibility / Oscillations / CHEMICAL SCIENCES / Excited states / Cross Section / Potential Energy Surface / Absorption Spectra / Ab Initio Calculation / Potential Energy / Physical sciences / Magnetic Susceptibility / Oscillations / CHEMICAL SCIENCES / Excited states / Cross Section / Potential Energy Surface / Absorption Spectra / Ab Initio Calculation / Potential Energy

Non-perturbative magnetic phenomena in closed-shell paramagnetic molecules

Carbon / Quantum Theory / Magnetic field / Ab initio calculations / Models / Physical sciences / CHEMICAL SCIENCES / Magnetics / Analytical Model / Ab Initio Calculation / Level Crossing / Molecular Structure / Strong magnetic field / Physical sciences / CHEMICAL SCIENCES / Magnetics / Analytical Model / Ab Initio Calculation / Level Crossing / Molecular Structure / Strong magnetic field

2-amino-1-propanol versus 1-amino-2-propanol: Valence band and C 1s core-level photoelectron spectra

Engineering / Algorithms / Thermodynamics / Photochemistry / Carbon / PHOTOELECTRON SPECTROSCOPY / Density-functional theory / Chemical Physics / Synchrotron Radiation / Physical sciences / Electronic Structure / CHEMICAL SCIENCES / Electrons / Amino Acids / Spectrum analysis / Functional Group / Amino Acid Profile / Molecular Conformation / Ab Initio Calculation / Isomerism / PHOTOELECTRON SPECTROSCOPY / Density-functional theory / Chemical Physics / Synchrotron Radiation / Physical sciences / Electronic Structure / CHEMICAL SCIENCES / Electrons / Amino Acids / Spectrum analysis / Functional Group / Amino Acid Profile / Molecular Conformation / Ab Initio Calculation / Isomerism

Non-perturbative magnetic phenomena in closed-shell paramagnetic molecules

Carbon / Quantum Theory / Magnetic field / Ab initio calculations / Models / Physical sciences / CHEMICAL SCIENCES / Magnetics / Analytical Model / Ab Initio Calculation / Level Crossing / Molecular Structure / Strong magnetic field / Physical sciences / CHEMICAL SCIENCES / Magnetics / Analytical Model / Ab Initio Calculation / Level Crossing / Molecular Structure / Strong magnetic field

Atom–bond pairwise additive representation for intermolecular potential energy surfaces

Thermodynamics / Technology / Kinetics / Quantum Theory / Chemical Physics / Complex System / Computer Simulation / Physical sciences / Methane / The / CHEMICAL SCIENCES / Hydrogen Bonding / Validation Studies / Binding Energy / Halogens / Reproducibility of Results / Benzene / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Molecular Conformation / Potential Energy Surface / Cations / Ab Initio Calculation / Force Field Analysis / Molecular Dynamic Simulation / Molecular Interactions / Perturbation Theory / Molecular Structure / Complex System / Computer Simulation / Physical sciences / Methane / The / CHEMICAL SCIENCES / Hydrogen Bonding / Validation Studies / Binding Energy / Halogens / Reproducibility of Results / Benzene / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Molecular Conformation / Potential Energy Surface / Cations / Ab Initio Calculation / Force Field Analysis / Molecular Dynamic Simulation / Molecular Interactions / Perturbation Theory / Molecular Structure

Water line lists close to experimental accuracy using a spectroscopically determined potential energy surface for H[sub 2][sup 16]O, H[sub 2][sup 17]O, and H[sub 2][sup 18]O

Engineering / Chemical Physics / Standard Deviation / Physical sciences / Magnetic Susceptibility / CHEMICAL SCIENCES / Potential Energy Surface / Ab Initio Calculation / Energy Levels / Modeling and Analysis / CHEMICAL SCIENCES / Potential Energy Surface / Ab Initio Calculation / Energy Levels / Modeling and Analysis

Computational study of metathesis degradation of rubber, 1. Distribution of cyclic oligomers via intramolecular metathesis degradation ofcis-polybutadiene

Materials Engineering / Chemical Engineering / Modeling / Molecular modeling / POlymer degradation and stability / Metathesis / Product Distribution / Chemical equilibrium / Polymer Degradation / Ab Initio Calculation / Experimental Data / Equilibrium Constant / Metathesis / Product Distribution / Chemical equilibrium / Polymer Degradation / Ab Initio Calculation / Experimental Data / Equilibrium Constant

The efficiency of proton transfer in Kirby’s enzyme model, a computational approach

Organic Chemistry / Proton Transfer / Ab Initio Calculation

Comparison of experimental and theoretical valence charge densities of cubic ZnSe

Materials Engineering / Condensed Matter Physics / Density-functional theory / X ray diffraction / Fourier transform / Hartree fock method / Indexation / Charge Density / Charge transfer / Ab Initio Calculation / Experimental Data / Experimental Method / Hartree fock method / Indexation / Charge Density / Charge transfer / Ab Initio Calculation / Experimental Data / Experimental Method

A transferable electrostatic model for intermolecular interactions between polycyclic aromatic hydrocarbons

Technology / Physical sciences / Polycyclic Aromatic Hydrocarbon / CHEMICAL SCIENCES / Ab Initio Calculation / Intermolecular Interaction

New inversion coordinate for ammonia: Application to a CCSD(T) bidimensional potential energy surface

Engineering / Coupled Cluster Theory / Chemical Physics / Physical sciences / Oscillations / Eigenvalues / CHEMICAL SCIENCES / Quantum Harmonic Oscillator / Isotope effect / Potential Energy Surface / Ab Initio Calculation / Eigenvalues / CHEMICAL SCIENCES / Quantum Harmonic Oscillator / Isotope effect / Potential Energy Surface / Ab Initio Calculation

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