THEORETICAL AND COMPUTATIONAL CHEMISTRY

Finding transition states using reduced potential-energy surfaces

THEORETICAL AND COMPUTATIONAL CHEMISTRY / Potential Energy Surface

Comparative Efficiency of Energy Transfer from CdSe-ZnS Quantum Dots or Nanorods to Organic Dye Molecules

Semiconductors / Nanoparticles / Quantum Dots / FRET / THEORETICAL AND COMPUTATIONAL CHEMISTRY

Randomized tree construction algorithm to explore energy landscapes

Algorithms / Computational Chemistry / Molecular Dynamics Simulation / Computational Biology / Monte Carlo Methods / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Protein Conformation / Alanine / Monte Carlo Method / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Protein Conformation / Alanine / Monte Carlo Method

Assisted intramolecular proton transfer in (uracil)2Ca2+ complexes

Theory Of Computation / Proton Transfer / THEORETICAL AND COMPUTATIONAL CHEMISTRY

Energy-based prediction of amino acid-nucleotide base recognition

Thermodynamics / Computational Chemistry / Water / Computational Biology / DNA / Proteins / Amino Acids / Hydrogen Bonding / Amino Acid Profile / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Protein Binding / Nucleotides / Proteins / Amino Acids / Hydrogen Bonding / Amino Acid Profile / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Protein Binding / Nucleotides

Structural Identification of Local Maxima in Low-Resolution Promolecular Electron Density Distributions

Electron Density / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Low Resolution

Interaction of brassinolide with essential amino acid residues: A theoretical approach

Thermodynamics / Molecular / Computer Software / DFT calculation / Amino Acid Profile / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Biological activity / Brassinosteroids / Molecular Interactions / Biochemistry and cell biology / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Biological activity / Brassinosteroids / Molecular Interactions / Biochemistry and cell biology

Modeling bacterial quorum sensing in open and closed environments: potential discrepancies between agar plate and culture flask experiments

Molecular modeling / THEORETICAL AND COMPUTATIONAL CHEMISTRY

Intramolecular interaction energies in model alanine and glycine tetrapeptides. Evaluation of anisotropy, polarization, and correlation effects. A parallel ab initio HF/MP2, DFT, and polarizable molecular mechanics study

Thermodynamics / Computational Chemistry / Molecular Mechanics / Mathematical Computing / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Molecular Conformation / Glycine / Alanine / Molecular Conformation / Glycine / Alanine

A Semiempirical Quantum Model for Hydrogen-Bonded Nucleic Acid Base Pairs

Chemical / Hydrogen Bond / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Nucleic Acid

Protein Design Based on Parallel Dimensional Reduction

Computational Chemistry / Combinatorial Optimization / Protein Folding / Protein Design / Proteins / THEORETICAL AND COMPUTATIONAL CHEMISTRY / High performance computer / Dimerization / THEORETICAL AND COMPUTATIONAL CHEMISTRY / High performance computer / Dimerization

A classical model of H $ _3^+ $ in an intense laser field

Optical physics / THEORETICAL AND COMPUTATIONAL CHEMISTRY

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

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

peri-Interactions in naphthalenes, 13 8-Dimethylamino-naphth-1-yl carbinols as model systems for potential N→Si/P interactions

Molecular / Hydrogen Bond / Model System / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Molecular Structure

Harmonic force filed for amino acid L-glutamine by MNDO semiempirical method

THEORETICAL AND COMPUTATIONAL CHEMISTRY / Molecular Structure

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