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Structure and hyperfine parameters of E'(1) centers in a-quartz and in vitreous SiO2

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Structure and hyperfine parameters of E'(1) centers in a-quartz and in vitreous SiO2

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Assessment of amide I spectroscopic maps for a gas-phase peptide using IR-UV double-resonance spectroscopy and density functional theory calculations

Infrared spectra of jennite and tobermorite from first-principles

Iterative deconvolution of quadrupole split NMR spectra

X-ray Absorption Spectroscopy of Ground and Excited Rhenium–Carbonyl–Diimine Complexes: Evidence for a Two-Center Electron Transfer

Spin-Transfer Pathways in Paramagnetic Lithium Transition-Metal Phosphates from Combined Broadband Isotropic Solid-State MAS NMR Spectroscopy and DFT Calculations

Phosphorescent Binuclear Iridium Complexes Based on Terpyridine-Carboxylate: An Experimental and Theoretical Study

UV-visible absorption of small gold clusters in neon: Au-n (n=1-5 and 7-9)

Photophysics and Photochemistry from First Principles

First-principles investigation of the relation between structural and NMR parameters in vitreous GeO2

A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO(+)