Density-functional theory

A structural and spectroscopic study on para-aminohippuric acid with experimental and theoretical approaches

Analytical Chemistry / Quantum Theory / Quantum Mechanics / Density-functional theory / Oscillations / Electronic properties / Energy absorption / Solvent Effect / Heat Capacity / Time Dependent / Fourier transform infrared spectroscopy / Non Linear Optics / Energy Distribution / Raman Spectra / Absorption Spectra / Thermodynamic Properties / Potential Energy / Electronic properties / Energy absorption / Solvent Effect / Heat Capacity / Time Dependent / Fourier transform infrared spectroscopy / Non Linear Optics / Energy Distribution / Raman Spectra / Absorption Spectra / Thermodynamic Properties / Potential Energy

Electronic spectra of trans-[Ru(NH3)4(L)NO]3+/2+ complexes

Inorganic Chemistry / Density-functional theory / DFT calculation / Metal Complexes / Electronic Spectra / Electronic Structure / Time Dependent / Electronic Structure / Time Dependent

First-principles optical spectra of low dimensional systems

Condensed Matter Physics / Quantum Physics / Density-functional theory / Nanotechnology / Nanowires / Excited states

Structural, electronic, and magnetic properties of Fe2SiO4 fayalite: Comparison of LDA and GGA results

Engineering / Mechanical Engineering / Geochemistry / Condensed Matter Physics / Inorganic Chemistry / Solid State Chemistry / Density-functional theory / Inorganic / Scanning tunneling microscopy / Band Structure / Computer Software / DFT calculation / Mathematical Sciences / Heavy Ions Physics / Structured data / Thin Film / Physical sciences / Magnetic Properties / Magnetic Susceptibility / Domain wall / Electronic properties / Low energy electron diffraction / Electron Density / Electronic Structure / CHEMICAL SCIENCES / Rare Earth Element Mineralization / Energy Production / Curie temperature / X ray diffraction / Single Crystal / Rare Earth / Tight Binding / Model System / Structural Properties / Three Dimensional / Magnetism and Magnetic Materials / Interdisciplinary Engineering / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Structural Chemistry / Ab Initio Calculation / Vibrating Sample Magnetometer / Intermetallic Compound / Zero-field-cooled / Biochemistry and cell biology / Current Mode / Magnetic Anomalies / Spin Polarization / Ion Irradiation / Solid State Chemistry / Density-functional theory / Inorganic / Scanning tunneling microscopy / Band Structure / Computer Software / DFT calculation / Mathematical Sciences / Heavy Ions Physics / Structured data / Thin Film / Physical sciences / Magnetic Properties / Magnetic Susceptibility / Domain wall / Electronic properties / Low energy electron diffraction / Electron Density / Electronic Structure / CHEMICAL SCIENCES / Rare Earth Element Mineralization / Energy Production / Curie temperature / X ray diffraction / Single Crystal / Rare Earth / Tight Binding / Model System / Structural Properties / Three Dimensional / Magnetism and Magnetic Materials / Interdisciplinary Engineering / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Structural Chemistry / Ab Initio Calculation / Vibrating Sample Magnetometer / Intermetallic Compound / Zero-field-cooled / Biochemistry and cell biology / Current Mode / Magnetic Anomalies / Spin Polarization / Ion Irradiation

Transport in silicon nanowires: role of radial dopant profile

Density-functional theory / Nanowires / Phosphorus / Transport Properties / DFT calculation / Electron Transport / Computational electronics / Device Modeling / Electron Transport / Computational electronics / Device Modeling

Adaptive Tempering Monte Carlo Study of Dense Polypyrrole Systems

Density-functional theory / Radius of Gyration / Order Parameter

Transport in silicon nanowires: role of radial dopant profile

Density-functional theory / Nanowires / Phosphorus / Transport Properties / DFT calculation / Density Functional Theory / Electron Transport / Computational electronics / Device Modeling / Density Functional Theory / Electron Transport / Computational electronics / Device Modeling

First-principles optical spectra of low dimensional systems

Condensed Matter Physics / Quantum Physics / Density-functional theory / Nanotechnology / Nanowires / Excited states

Electro-osmotic flows under nanoconfinement: A self-consistent approach

Density-functional theory / Numerical Method / Mathematical Sciences / Physical sciences

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