ab initio calculations

Label

• ab initio calculations (literal)

Membro di

• Keywords of "Multiple coherent states for first-principles semiclassical initial value representation" (Insieme di parole chiave)
• Parole chiave di "Structural Basis for Antioxidant Activity of trans-Resveratrol: Ab Initio Calculations and Crystal and Molecular Structure" (Insieme di parole chiave)
• Parole chiave di "Efficient UV-induced charge separation and recombination in an 8-oxoguanine-containing dinucleotide" (Insieme di parole chiave)
• Parole chiave di "Ab initio study of excited state electronic circular dichroism. Two prototype cases: Methyl oxirane and R-(+)-1,1 '-bi(2-naphthol)" (Insieme di parole chiave)
• Parole chiave di "Atomic and electronic structure of the nonpolar GaN(11-00) surface" (Insieme di parole chiave)
• Keywords of "Is the Bias Introduced in an FEP Calculation by Parameterizing a QM Reaction Acceptable? Comparison with Car-Parrinello MD/AMBER Results for the Second Proton Transfer in Triosephosphate Isomerase (TIM)" (Insieme di parole chiave)
• Parole chiave di "Anion Recognition by Uranyl-Salophen Derivatives as Probed by Infrared Multiple Photon Dissociation Spectroscopy and Ab Initio Modeling" (Insieme di parole chiave)
• Parole chiave di "Hydration of cyanin dyes" (Insieme di parole chiave)
• Parole chiave di "Optical properties of an organic dye from time-dependent density functional theory with explicit solvent: The case of alizarin" (Insieme di parole chiave)
• Keywords of "Differences in Two-photon and One-photon Absorption Profiles induced by Vibronic Coupling. The case of dioxaborine heterocyclic dye." (Insieme di parole chiave)

Value

• ab initio calculations (literal)

Incoming links:

Ha membro

• Keywords of "Differences in Two-photon and One-photon Absorption Profiles induced by Vibronic Coupling. The case of dioxaborine heterocyclic dye." (Insieme di parole chiave)
• Parole chiave di "Ab initio study of excited state electronic circular dichroism. Two prototype cases: Methyl oxirane and R-(+)-1,1 '-bi(2-naphthol)" (Insieme di parole chiave)
• Parole chiave di "Hydration of cyanin dyes" (Insieme di parole chiave)
• Keywords of "Is the Bias Introduced in an FEP Calculation by Parameterizing a QM Reaction Acceptable? Comparison with Car-Parrinello MD/AMBER Results for the Second Proton Transfer in Triosephosphate Isomerase (TIM)" (Insieme di parole chiave)
• Parole chiave di "Structural Basis for Antioxidant Activity of trans-Resveratrol: Ab Initio Calculations and Crystal and Molecular Structure" (Insieme di parole chiave)
• Parole chiave di "Efficient UV-induced charge separation and recombination in an 8-oxoguanine-containing dinucleotide" (Insieme di parole chiave)
• Parole chiave di "Optical properties of an organic dye from time-dependent density functional theory with explicit solvent: The case of alizarin" (Insieme di parole chiave)
• Keywords of "Multiple coherent states for first-principles semiclassical initial value representation" (Insieme di parole chiave)
• Parole chiave di "Anion Recognition by Uranyl-Salophen Derivatives as Probed by Infrared Multiple Photon Dissociation Spectroscopy and Ab Initio Modeling" (Insieme di parole chiave)
• Parole chiave di "Atomic and electronic structure of the nonpolar GaN(11-00) surface" (Insieme di parole chiave)