Chemical Physics

Potential energy surfaces and Jahn-Teller effect on CH4...NO complexes

Engineering / Coupled Cluster Theory / Chemical Physics / Physical sciences / Zero Point Energy / Van Der Waals / CHEMICAL SCIENCES / Isotope effect / Potential Energy Surface / Van Der Waals / CHEMICAL SCIENCES / Isotope effect / Potential Energy Surface

Potential energy surfaces and Jahn-Teller effect on CH[sub 4]⋯NO complexes

Engineering / Coupled Cluster Theory / Chemical Physics / Physical sciences / Zero Point Energy / Van Der Waals / CHEMICAL SCIENCES / Isotope effect / Potential Energy Surface / Van Der Waals / CHEMICAL SCIENCES / Isotope effect / Potential Energy Surface

Semiempirical modeling free energy surfaces for proton transfer in polar aprotic solvents

Engineering / Quantum Mechanics / Chemical Physics / Physical sciences / Proton Transfer / Free Energy / Electronic Structure / Hydrogen Bond / CHEMICAL SCIENCES / Model System / Chemical Treatment / Free Energy / Electronic Structure / Hydrogen Bond / CHEMICAL SCIENCES / Model System / Chemical Treatment

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

Excited state potential energy surfaces of bistridentate Ru II complexes–A TD-DFT study

Engineering / Chemical Physics / Physical sciences / CHEMICAL SCIENCES

A random-sampling high dimensional model representation neural network for building potential energy surfaces

Engineering / Algorithms / Fuzzy Logic / Kinetics / Chemical Physics / Neural Network / Artificial Intelligent / Physical sciences / The / High Dimensional Model Representation / CHEMICAL SCIENCES / Electrons / Theoretical Models / Quantum Dynamics / Random sampling / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Trichloroethylene / Potential Energy Surface / Neural Network / Artificial Intelligent / Physical sciences / The / High Dimensional Model Representation / CHEMICAL SCIENCES / Electrons / Theoretical Models / Quantum Dynamics / Random sampling / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Trichloroethylene / Potential Energy Surface

Can imaginary instantaneous normal mode frequencies predict barriers to self-diffusion?

Engineering / Chemical Physics / Physical sciences / CHEMICAL SCIENCES

Can imaginary instantaneous normal mode frequencies predict barriers to self-diffusion?

Engineering / Chemical Physics / Physical sciences / CHEMICAL SCIENCES

Quantum localization, dephasing and vibrational energy flow in a trans-formanilide (TFA)–H2O complex

Engineering / Chemical Physics / Physical sciences / CHEMICAL SCIENCES / Random Matrices

Amino acid analogues bind to carbon nanotube via π-π interactions: Comparison of molecular mechanical and quantum mechanical calculations

Engineering / Quantum Theory / Chemical Physics / Physical sciences / CHEMICAL SCIENCES / Amino Acids / Nanotubes Carbon / Amino Acids / Nanotubes Carbon

Quantum chemical potential energy surfaces for HXeCl

Engineering / Chemical Physics / Fundamental Frequency / Physical sciences / Van Der Waals / CHEMICAL SCIENCES / Linear System / Degeneration / Potential Energy Surface / Potential Energy / CHEMICAL SCIENCES / Linear System / Degeneration / Potential Energy Surface / Potential Energy

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

Three-dimensional patchy lattice model for empty fluids

Engineering / Chemical Physics / Physical sciences / CHEMICAL SCIENCES

Incremental binding free energies of aluminum (III) vs. magnesium (II) complexes

Engineering / Thermodynamics / Chemistry / Water / Chemical Physics / Aluminum / Magnesium / Methanol / Physical sciences / Free Energy / Solvent Effect / CHEMICAL SCIENCES / Acetate / Binding Energy / Thiol / Binding free energy / Aluminum / Magnesium / Methanol / Physical sciences / Free Energy / Solvent Effect / CHEMICAL SCIENCES / Acetate / Binding Energy / Thiol / Binding free energy

Effective slippage on superhydrophobic trapezoidal grooves

Engineering / Chemical Physics / Physical sciences / CHEMICAL SCIENCES

Vector parametrization, partial angular momenta and unusual commutation relations in physics

Engineering / Chemical Physics / Physical sciences / CHEMICAL SCIENCES

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