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Proton Displacements Coupled to Primary Electron Transfer in the Rhodobacter Sphaeroides Reaction Center
(American Chemical Society, 2013-05)
Using first-principles molecular dynamics (AIMD) and constrained density functional theory (CDFT) we identify the pathway of primary electron transfer in the R. Sphaeroides reaction center from the special pair excited ...
Ab initio study of the ferromagnetic response, local structure, and hyperfine properties of Fe-doped SnO2
(American Chemical Society, 2015-03)
We present here an ab initio study of the structural, magnetic, and hyperfine properties of Fe-doped rutile SnO2 for different concentrations and distributions of the Fe atoms and oxygen vacancies in the SnO2 host. The ...
LO-TO splittings in plasma-deposited siloxane films
(Amer Chemical SocWashingtonEUA, 2003)
On the fluorescence of pyrrole derivative oligomer
(Elsevier Science BvAmsterdamHolanda, 2008)
Theoretical investigation of the conformational behaviour of 3-monosubstituted 2-methylpropenes
(Elsevier Science BvAmsterdamHolanda, 2003)
Intramolecular Catalysis of Phosphodiester Hydrolysis by Two Imidazoles
(Amer Chemical SocWashingtonEUA, 2010)
Conformational analysis, Part 32. NMR, solvation and theoretical investigation of conformational isomerism in 3-fluorobutan-2-one and 3,3-difluorobutan-2-one
(Royal Soc ChemistryCambridgeInglaterra, 1999)
Quantum Chemical Topological Analysis Of Hydrogen Bonding In Hx Horizontal Ellipsis Hx And Ch3x Horizontal Ellipsis Hx Dimers (x= Br, Cl, F)
(TAYLOR & FRANCIS LTDABINGDON, 2015)
Revisiting the nature of the acidity in chabazite-related silicoaluminophosphates: Combined FTIR and Si-29 MAS NMR study
(Amer Chemical SocWashingtonEUA, 2007)