Density-functional theory

Organic/inorganic complex pigments: Ancient colors Maya Blue

Inorganic Chemistry / Raman Spectroscopy / Scanning Electron Microscopy / Transmission Electron Microscopy / Density-functional theory / Inorganic / High Resolution Transmission Electron Microscopy / Infrared / X ray diffraction / Differential Thermal Analysis / Fourier transform infrared spectroscopy / Inorganic Biochemistry / Thermal gravimetric analysis / Molecular Structure / Inorganic / High Resolution Transmission Electron Microscopy / Infrared / X ray diffraction / Differential Thermal Analysis / Fourier transform infrared spectroscopy / Inorganic Biochemistry / Thermal gravimetric analysis / Molecular Structure

Organic/inorganic complex pigments: Ancient colors Maya Blue

Inorganic Chemistry / Raman Spectroscopy / Scanning Electron Microscopy / Transmission Electron Microscopy / Density-functional theory / Inorganic / High Resolution Transmission Electron Microscopy / Infrared / X ray diffraction / Differential Thermal Analysis / Fourier transform infrared spectroscopy / Inorganic Biochemistry / Thermal gravimetric analysis / Molecular Structure / Inorganic / High Resolution Transmission Electron Microscopy / Infrared / X ray diffraction / Differential Thermal Analysis / Fourier transform infrared spectroscopy / Inorganic Biochemistry / Thermal gravimetric analysis / Molecular Structure

Organic/inorganic complex pigments: Ancient colors Maya Blue

Inorganic Chemistry / Raman Spectroscopy / Scanning Electron Microscopy / Transmission Electron Microscopy / Density-functional theory / Inorganic / High Resolution Transmission Electron Microscopy / Infrared / X ray diffraction / Differential Thermal Analysis / Fourier transform infrared spectroscopy / Inorganic Biochemistry / Thermal gravimetric analysis / Molecular Structure / Inorganic / High Resolution Transmission Electron Microscopy / Infrared / X ray diffraction / Differential Thermal Analysis / Fourier transform infrared spectroscopy / Inorganic Biochemistry / Thermal gravimetric analysis / Molecular Structure

Structural properties and quasiparticle energies of cubic SrO, MgO and SrTiO 3

Materials Engineering / Physics / Condensed Matter Physics / Density-functional theory / Nanotechnology / Band Structure / Solid State electronic devices / Dielectric Function / Lattice Parameter / Binding Energy / Local Field Potential / Structural Properties / Photoemission / Local Density Approximation / Charge transfer / Band Structure / Solid State electronic devices / Dielectric Function / Lattice Parameter / Binding Energy / Local Field Potential / Structural Properties / Photoemission / Local Density Approximation / Charge transfer

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

Neural networks to estimate ML multi-class constrained conditional probability density functions

Density-functional theory / Neural Network / Conditional probability / Density Estimation / Bayes' rule / Gaussian Mixture

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

Theoretical Model for Nanoporous Carbon Supercapacitors

Density-functional theory / Pore Size / Specific surface area / Energy Storage / CHEMICAL SCIENCES / Mathematical Model / Dielectric Constant / Experimental Data / Theoretical Model / Electric Double Layer / Mathematical Model / Dielectric Constant / Experimental Data / Theoretical Model / Electric Double Layer

Analysis of an elliptical crack parallel to a bimaterial interface under tension

Materials Engineering / Mechanical Engineering / Civil Engineering / Density-functional theory / Mechanics of Materials / Stress Intensity Factor / Integral Equation / Numerical Calculation / Stress Intensity Factor / Integral Equation / Numerical Calculation

Analysis of an elliptical crack parallel to a bimaterial interface under tension

Materials Engineering / Mechanical Engineering / Civil Engineering / Modeling / Density-functional theory / Mechanics of Materials / Elasticity / Density Functional Theory / Stress Intensity Factor / Interface / Integral Equation / Traction / Numerical Calculation / Elastic Constant / Mechanics of Materials / Elasticity / Density Functional Theory / Stress Intensity Factor / Interface / Integral Equation / Traction / Numerical Calculation / Elastic Constant

Multivariate dependence modeling using copulas

Density-functional theory / Working Papers

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

Phenomenological Relativistic Energy Density Functionals

High Energy Density Physics / Density-functional theory / Nuclear Energy / Nuclear Structure / Density dependence / Hartree fock method / Shell Model / Hartree fock method / Shell Model

Raman optical activity spectra of chiral transition metal complexes

Engineering / Raman Spectroscopy / Vibrational Spectroscopy / Density-functional theory / Chemical Physics / Transition-Metal Oxides / Physical sciences / Zinc / CHEMICAL SCIENCES / Raman Optical Activity / Transition-Metal Oxides / Physical sciences / Zinc / CHEMICAL SCIENCES / Raman Optical Activity

New potential super-incompressible phase of ReN2

Technology / Density-functional theory / Physical sciences / Electronic properties / CHEMICAL SCIENCES

Potential ultra-incompressible material ReN: First-principles prediction

Materials Engineering / Condensed Matter Physics / Density-functional theory / Electronic properties / Electron Density / Charge Density

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