DFT calculation

O-6 Síntesis y Reactividad de Carbenos de Fischer Heterobimetálicos

DFT calculation

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

Surface enhanced Raman spectroscopic studies on 1H-1,2,4-triazole adsorbed on silver colloidal nanoparticles

Engineering / Condensed Matter Physics / Analytical Chemistry / Raman Spectroscopy / Nanoparticles / Vibrational Spectroscopy / Adsorption / Electroanalytical Chemistry / Humans / DFT calculation / Copper / Physical sciences / CHEMICAL SCIENCES / HeLa cells / Corrosion Inhibition / Amino Acid Profile / Langmuir / Recombinant Proteins / Corrosion Inhibitor / Vibrational Spectroscopy / Adsorption / Electroanalytical Chemistry / Humans / DFT calculation / Copper / Physical sciences / CHEMICAL SCIENCES / HeLa cells / Corrosion Inhibition / Amino Acid Profile / Langmuir / Recombinant Proteins / Corrosion Inhibitor

Estimação dos Coeficientes de uma Série de Fourier usando o Método dos Mínimos Quadrados Sequencial

Algorithms / Fourier Analysis / DFT calculation / Fourier Series / Fast Fourier Transform (FFT)

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

Computer-assisted design for paracetamol masking bitter taste prodrugs

Thermodynamics / Computer Aided Design / Molecular modeling / DFT calculation / Electron Transfer / Drug Design / Proton Transfer / Taste / Enzyme / Hydrogen Bond / Hydrogen Bonding / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Acetaminophen / Computer-assisted instructional design / Reaction Rate / Kinetic Parameter / Drug Design / Proton Transfer / Taste / Enzyme / Hydrogen Bond / Hydrogen Bonding / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Acetaminophen / Computer-assisted instructional design / Reaction Rate / Kinetic Parameter

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

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

Theoretical optical parameters for III-nitride semiconductors

Microelectronics / Band Structure / DFT calculation / Nitrides / Zinc / Electronic Structure / Dielectric Constant / LAPW Method / Electrical And Electronic Engineering / Laser Diode / Optical Parameters / Light Emitting Diode / Electronic Structure / Dielectric Constant / LAPW Method / Electrical And Electronic Engineering / Laser Diode / Optical Parameters / Light Emitting Diode

Experimental equilibrium crystal structures: Molecular dynamics as a probe for atomic probability density functions

Technology / Crystal structure / DFT calculation / Physical sciences / CHEMICAL SCIENCES / Probability Density Function / Experimental Data / Molecular Dynamic Simulation / Probability Density Function / Experimental Data / Molecular Dynamic Simulation

Experimental equilibrium crystal structures: Molecular dynamics as a probe for atomic probability density functions

Technology / Crystal structure / DFT calculation / Physical sciences / CHEMICAL SCIENCES / Probability Density Function / Experimental Data / Molecular Dynamic Simulation / Probability Density Function / Experimental Data / Molecular Dynamic Simulation

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