Electronic Structure

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Engineering / Algorithms / Materials Science / Solar Cell / Performance / Parallel Processing / Ab initio calculations / Micro and Nanosystems / DFT calculation / Physical sciences / Electronic Structure / Accuracy / Materials Sciences / Processors / Code Optimization / Three Dimensional / Parallel Computer / Large Scale / Atoms / Electronic Structure Calculation / Boundary Effect / Function optimization / Divide and Conquer / Lawrence Berkeley Laboratory / Parallel Processing / Ab initio calculations / Micro and Nanosystems / DFT calculation / Physical sciences / Electronic Structure / Accuracy / Materials Sciences / Processors / Code Optimization / Three Dimensional / Parallel Computer / Large Scale / Atoms / Electronic Structure Calculation / Boundary Effect / Function optimization / Divide and Conquer / Lawrence Berkeley Laboratory

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Engineering / Algorithms / Materials Science / Solar Cell / Performance / Parallel Processing / Ab initio calculations / Micro and Nanosystems / DFT calculation / Physical sciences / Electronic Structure / Accuracy / Materials Sciences / Processors / Code Optimization / Three Dimensional / Parallel Computer / Large Scale / Atoms / Electronic Structure Calculation / Boundary Effect / Function optimization / Divide and Conquer / Lawrence Berkeley Laboratory / Parallel Processing / Ab initio calculations / Micro and Nanosystems / DFT calculation / Physical sciences / Electronic Structure / Accuracy / Materials Sciences / Processors / Code Optimization / Three Dimensional / Parallel Computer / Large Scale / Atoms / Electronic Structure Calculation / Boundary Effect / Function optimization / Divide and Conquer / Lawrence Berkeley Laboratory

Parameters of self diffusion from non-empirical pair potential

Mathematical Sciences / Physical sciences / Electronic Structure

Ab initio torsional potential and transition frequencies of acetaldehyde

Engineering / Physical sciences / Electronic Structure / Complete Basis Set / CHEMICAL SCIENCES / Infrared / Effective mass / Infrared / Effective mass

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

Determination of the local contact potential difference of PTCDA on NaCl: a comparison of techniques

Algorithms / Organic Semiconductors / Nanotechnology / Atomic Force Microscopy / Multidisciplinary / Electricity / Electronic Structure / Kelvin Probe Force Microscopy / High resolution satelite image / Spectrum analysis / Perylene / Equipment Design / Sodium Chloride / Electricity / Electronic Structure / Kelvin Probe Force Microscopy / High resolution satelite image / Spectrum analysis / Perylene / Equipment Design / Sodium Chloride

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

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

Asymptotically adjusted self-consistent multiplicative parameter exchange-energy-functional method: Application to diatomic molecules

Density-functional theory / Mathematical Sciences / Physical sciences / Electronic Structure / CHEMICAL SCIENCES / Hartree fock method / Ionization Potential / Asymptotic Behavior / Energy function / Hartree fock method / Ionization Potential / Asymptotic Behavior / Energy function

Ab initio torsional potential and transition frequencies of acetaldehyde

Engineering / Physical sciences / Electronic Structure / Complete Basis Set / CHEMICAL SCIENCES / Infrared / Effective mass / Infrared / Effective mass

X-ray photoelectron spectra of perovskite-type cobalt oxides La1−xSrxCoO3−y (x=0.4, 0.6)

Materials Engineering / Condensed Matter Physics / Copper / Electronic Structure / Binding Energy / Electrical And Electronic Engineering

Electronic transport and magnetic properties in (La1−xGdx)0.67 Ca0.33MnOδ perovskites

Engineering / Condensed Matter Physics / Inorganic Chemistry / Transport Properties / Physical sciences / Magnetic Properties / Electrical Resistance / Magnetic Susceptibility / Electron Transport / Electronic Structure / Temperature Dependence / CHEMICAL SCIENCES / Spin Glass / Phase Separation / Effective mass / Low Temperature / Specific Heat / Physical Properties / Magnetic Properties / Electrical Resistance / Magnetic Susceptibility / Electron Transport / Electronic Structure / Temperature Dependence / CHEMICAL SCIENCES / Spin Glass / Phase Separation / Effective mass / Low Temperature / Specific Heat / Physical Properties

Local electronic structure of dicarba-closo-dodecarboranes C2B10H12

X Rays / The / Electronic Structure / CHEMICAL SCIENCES / Electrons

New Antimony Lanthanide Disulfide Dibromides LnSbS2Br2 (Ln=La, Ce): Crystal and Electronic Structures and Optical Properties

Inorganic Chemistry / Solid State Chemistry / Crystal structure / Optical Properties / Electronic Structure / Lattice Parameter / X ray diffraction / Single Crystal / Rare Earth / Charge transfer / Experimental Data / Lattice Parameter / X ray diffraction / Single Crystal / Rare Earth / Charge transfer / Experimental Data

Magnetism in DyNi1−xCuxAl pseudoternary series

Materials Engineering / Intermetallics / Neutron Diffraction / Magnetic Properties / Long Range / Magnetic Susceptibility / Electronic Structure / Heat Capacity / Rare Earth / Magnetic Susceptibility / Electronic Structure / Heat Capacity / Rare Earth

Cubic TiO2 as a potential light absorber in solar-energy conversion

Physics / Polymorphism / Solar Cell / X ray absorption spectroscopy / X Rays / Band Structure / Numerical Simulation / Solar Energy / DFT calculation / Physical sciences / Titanium dioxide / Electron Density / Electronic Structure / CHEMICAL SCIENCES / Visible Light / Local Density Approximation / Band Structure / Numerical Simulation / Solar Energy / DFT calculation / Physical sciences / Titanium dioxide / Electron Density / Electronic Structure / CHEMICAL SCIENCES / Visible Light / Local Density Approximation

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