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We present an approach to the DFT+U method (density functional theory + Hubbard model) within which the computational effort for calculation of ground-state energies and forces scales linearly with system size. We employ a formulation of the Hubbard model ...
Interfacial charge sepn. in hybrid solar cells depends on both the energetic alignment and electronic coupling between the inorg. and org. semiconducting materials at the hetero interface. In the present work, bilayer solar cells comprising the small mol. ...
We investigate the mediation of symmetry-forbidden atomic transitions using plasmonic nanostructures. We show that the excitation of the electric dipole-forbidden, quadrupole-allowed 6 2S1/2 − 5 2D5/2 transition in cesium may be enhanced by more than 6 ord ...
Time-resolved photoelectron spectroscopy can obtain detailed information about the dynamics of a chemical process on the femtosecond timescale. The resulting signal from such detailed experiments is often difficult to analyze and therefore theoretical calc ...
New charged cyclometalated iridium(III) complexes Ir(ppy)2(L) [ppy = 2-phenylpyridine; L = bis(pyrazol-1-yl)methane (for 1); L = bis(3,5-dimethylpyrazol-1-yl)methane (for 2)] were synthesized and their electrochemical and photophysical properties st ...
The magnetic excitation spectrums of charge stripe ordered La2-x Sr (x) NiO4 x = 0.45 and x = 0.4 were studied by inelastic neutron scattering. We found the magnetic excitation spectrum of x = 0.45 from the ordered Ni2+ S = 1 spins to match that of checker ...
Excitation spectra up to the ionization threshold are reported for barium atoms located on the surface of helium nanodroplets. For states with low principal quantum number, the resonances are substantially broadened and shifted towards higher energy with r ...
We present a femtosecond broad-band fluorescence up-conversion study of the vibrational relaxation dynamics of two UV chromophores, 2,5-diphenyloxazole (PPO) and para-terphenyl (pTP), pumped with a large excess of vibrational energy (>2000 cm(-1)). The ban ...
In this paperwe obtain a global characterization of the dynamics of even solutions to the one-dimensional nonlinear Klein–Gordon (NLKG) equation on the line with focusing nonlinearity |u|p−1u, p > 5, provided their energy exceeds that of the ground state o ...
In the spin-crossover compound Fe(6-mepy)(3)tren(2), (6-mepy)(3)tren=tris{4-[(6-methyl)-2-pyridyl]-3-aza-butenyl}amine, the high-spin state can be populated as a metastable state below the thermal transition temperature via irradiation into the meta ...