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Electronic structure
2
A-density
1
Acid-base equilibria
1
Atomic coordinate
1
B3LYP
1
Calculations
1
Car-Parrinello molecular dynamics simulations
1
Car-Parrinello simulation
1
Computational costs
1
Constant of motion
1
Continuum mechanics
1
Continuum model
1
Continuum solvents
1
DFT
1
Density functional theory
1
Dielectric functions
1
Dielectric medium
1
Dynamics
1
Electronic density
1
Electronic density of states
1
Electronic structure calculations
1
Energy gap
1
Experimental research
1
First-principles
1
Ground state
1
Hartree-Fock methodologies
1
Hemoglobin
1
Interfacial region
1
Iron compounds
1
Iron porphyrin
1
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1Structure and spin-state energetics of an iron porphyrin model: An assessment of theoretical methodsMaterias: “...Electronic density of states...”
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2Materias: “...Electronic density...”
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