Buscar
Mostrando ítems 1-10 de 457
Charge-ordering transition in (TMTTF)2X explored via dilatometry
(2013-08-28)
Charge-ordering phenomena have been highly topical over the past few years. A phase transition towards a charge-ordered state has been observed experimentally in several classes of materials. Among them, many studies have ...
Charge-ordering transition in (TMTTF)2X explored via dilatometry
(2013-08-28)
Charge-ordering phenomena have been highly topical over the past few years. A phase transition towards a charge-ordered state has been observed experimentally in several classes of materials. Among them, many studies have ...
Bridge effect in charge transfer absorption bands. para-substituted benzylideneacetones
(Marcel Dekker Inc., 1996)
The electronic absorption charge transfer bands in a series of para-substituted benzalketones are analyzed in order to stablish the role of the electron-donor substituent as well as the electronic properties of the molecular ...
Toward the Synthetic Control of the HOMO-LUMO Gap in Binuclear Systems: Insights from Density Functional Calculations
(AMER CHEMICAL SOC, 2010)
Computational methods based on density functional theory have been applied to address the design of tailored HOMO-LUMO gap bimetallic complexes. We focus our attention on the [Cp*Fe-(L)-FeCp*] system, where two ferrocenyl ...
The Nature of Charge-Transfer Excited States in Transition Metal Complexes Pertinent to Energy Conversion and Chemical Sensing
(Asociación Argentina para el Progreso de las Ciencias, 2020-03)
We present procedures for determining the nature of charge-transfer excited states in transition metal complexes relevant to energy conversion and chemical sensing processes. In particular, we analyze the importance of ...
Role of the charge-transfer state in the electronic absorption of protonated hydrocarbon molecules
(American Chemical Society, 2010-12)
The vibrationally resolved electronic spectra of isolated protonated polycyclic aromatic hydrocarbons (PAHs)-naphthalene, anthracene, and tetracene-have been recorded via neutral photofragment spectroscopy. The S 1←S0 ...
Photocatalytic activity of semiconductor sulfide heterostructures
(2013-08-21)
This paper reports a theoretical and experimental study of the heterostructure photocatalytic activity in a CdS or ZnS and CdS@ZnS decorated system prepared by a microwave assisted solvothermal (MAS) method. A theoretical ...
Photocatalytic activity of semiconductor sulfide heterostructures
(2013-08-21)
This paper reports a theoretical and experimental study of the heterostructure photocatalytic activity in a CdS or ZnS and CdS@ZnS decorated system prepared by a microwave assisted solvothermal (MAS) method. A theoretical ...
Axial ligand influence on geometries, charge distributions and electronic structures of iron tetraazamacrocycle [Fe((II))TIM(X)(Y)](2+) complexes assessed by Density Functional Theory
(PERGAMON-ELSEVIER SCIENCE LTD, 2011)
We employed the Density Functional Theory along with small basis sets, B3LYP/LANL2DZ, for the study of FeTIM complexes with different pairs of axial ligands (CO, H(2)O, NH(3), imidazole and CH(3)CN). These calculations did ...