THEORETICAL AND COMPUTATIONAL 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

Ab Initio Quantum Chemical Investigation of Intramolecular Magnetic Interaction in Some Diradical Derivatives of Imino Nitroxide and Nitronyl Nitroxide

THEORETICAL AND COMPUTATIONAL CHEMISTRY

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

A precise boundary element method for macromolecular transport properties

Chemistry / Computational Chemistry / Public Domain / Boundary Element Methods / Transport Properties / Program Development / Fortran / Boundary Element Method / Surface Area / Rigid Body / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Boundary Condition / Numerical Solution / Program Development / Fortran / Boundary Element Method / Surface Area / Rigid Body / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Boundary Condition / Numerical Solution

A precise boundary element method for macromolecular transport properties

Chemistry / Computational Chemistry / Public Domain / Boundary Element Methods / Transport Properties / Program Development / Fortran / Boundary Element Method / Surface Area / Rigid Body / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Boundary Condition / Numerical Solution / Program Development / Fortran / Boundary Element Method / Surface Area / Rigid Body / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Boundary Condition / Numerical Solution

Neural network consistent empirical physical formula construction for neutron–gamma discrimination in gamma ray tracking

Thermodynamics / Analytical Chemistry / Quantum Theory / Vibration / Neural Network / Nonlinear Vibration / Feedforward Neural Network / Hydrogen Bonding / Fourier transform infrared spectroscopy / Interdisciplinary Engineering / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Experimental Measurement / Experimental Data / Charge Distribution / Molecular Structure / Nonlinear Vibration / Feedforward Neural Network / Hydrogen Bonding / Fourier transform infrared spectroscopy / Interdisciplinary Engineering / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Experimental Measurement / Experimental Data / Charge Distribution / Molecular Structure

H + CD 4 Abstraction Reaction Dynamics: Product Energy Partitioning †

The / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Potential Energy Surface

Relativistic dynamical polarizability of hydrogen-like atoms

Dirac equation / Optical physics / Analytical Method / Time Dependent / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Electric Field / Perturbation Theory / Electric Field / Perturbation Theory

Optical Properties of Lanthanide-Doped Lamellar Nanohybrids

Optical Properties / THEORETICAL AND COMPUTATIONAL CHEMISTRY

Photosynthetic Antenna−Reaction Center Mimicry: Sequential Energy- and Electron Transfer in a Self-assembled Supramolecular Triad Composed of Boron Dipyrrin, Zinc Porphyrin and Fullerene

Photosynthesis / Biomimetics / Quantum Theory / Fullerene / Fullerenes / Solar Energy / Boron / Zinc / The / Electron Transport / CHEMICAL SCIENCES / Electrons / Molecular Mimicry / Biomimetic materials / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Energy Transfer / Biocompatible Materials / Photochemical Processes / Solar Energy / Boron / Zinc / The / Electron Transport / CHEMICAL SCIENCES / Electrons / Molecular Mimicry / Biomimetic materials / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Energy Transfer / Biocompatible Materials / Photochemical Processes

Principles of direct 4-component relativistic SCF: application to caesium auride

Molecular Physics / THEORETICAL AND COMPUTATIONAL CHEMISTRY

Basis‐set completeness profiles in two dimensions

Computational Chemistry / Visualization / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Two Dimensions / Completeness

PREPARATION, STRUCTURAL CHARACTERIZATION, AND PROPERTIES OF NIOBIUM PENTAARYLOXIDES, Nb(OAr)5

Engineering / Environmental Engineering / Materials Engineering / Chemical Engineering / Condensed Matter Physics / Inorganic Chemistry / Organic Chemistry / Technology / Magnetic Recording / Coordination Chemistry / Applied Physics / Scanning Electron Microscopy / Transmission Electron Microscopy / Photocatalysis / Mathematical Sciences / Porous Media / Metal Complexes / Silica / Physical sciences / Titanium dioxide / Organometallics / Magnetic Properties / Pore Size / Activation Energy / Nitrogen / Nucleation and Growth / Domain wall / Specific surface area / Energy Dispersive X-Ray Analysis / CHEMICAL SCIENCES / Ferromagnetic Resonance / Transition metal chemistry / X ray diffraction / Thermogravimetric Analysis / Infrared spectra / UV irradiation / Mesoporous / Structural Properties / Amino Acid Profile / Metal ion / Thin film deposition / High Density Concrete / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Trichloroethylene / Batch Reactor / Biological activity / Film Thickness / Sol gel / Kinetic Parameter / L / Spin Wave / Molecular Structure / Nanoscience and nanotechnology / Power Sources / Dynamic Properties / Domain Structure / Inorganic Chemistry / Organic Chemistry / Technology / Magnetic Recording / Coordination Chemistry / Applied Physics / Scanning Electron Microscopy / Transmission Electron Microscopy / Photocatalysis / Mathematical Sciences / Porous Media / Metal Complexes / Silica / Physical sciences / Titanium dioxide / Organometallics / Magnetic Properties / Pore Size / Activation Energy / Nitrogen / Nucleation and Growth / Domain wall / Specific surface area / Energy Dispersive X-Ray Analysis / CHEMICAL SCIENCES / Ferromagnetic Resonance / Transition metal chemistry / X ray diffraction / Thermogravimetric Analysis / Infrared spectra / UV irradiation / Mesoporous / Structural Properties / Amino Acid Profile / Metal ion / Thin film deposition / High Density Concrete / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Trichloroethylene / Batch Reactor / Biological activity / Film Thickness / Sol gel / Kinetic Parameter / L / Spin Wave / Molecular Structure / Nanoscience and nanotechnology / Power Sources / Dynamic Properties / Domain Structure

Inside a Superatom: The M7q (M=Cu, Ag, q=1+, 0, 1−) Case

THEORETICAL AND COMPUTATIONAL CHEMISTRY

Low Energy Barrier Proton Transfer in Protonated Benzene−Water Complex

Low Energy Buildngs / Proton Transfer / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Potential Energy Surface / Potential Energy

Bose-Einstein condensates in optical lattices

Applied Mathematics / Numerical Method / Numerical Simulation / Mathematical Sciences / Mathematical Analysis / Physical sciences / Band Gap / Refractive Index / CHEMICAL SCIENCES / Optical physics / Spectrum / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Energy Levels / Optical Lattices / Physical sciences / Band Gap / Refractive Index / CHEMICAL SCIENCES / Optical physics / Spectrum / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Energy Levels / Optical Lattices

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