相关论文: Computational Studies on Structural and Excited St…
We present a time-dependent density functional theory (TDDFT) based approach to compute the light-matter couplings between two different manifolds of excited states relative to a common ground state. These quantities are the necessary…
The charge response of charge-ordered state in the organic conductor alpha-(BEDT-TTF)2I3 is characterized by dc resistivity, dielectric and optical spectroscopy in different crystallographic directions within the two-dimensional conduction…
The regularity of the distribution of chlorophylls content in a series of 30 cultivated plants and 75 steppe grasses was studied. The increased content of chlorophyll and magnesium in vegetables and grains compared with greens and steppe…
Recent experiments have reported chiral time-reversal broken superconductivity in $n$-layer rhombohedral graphene for $n = 4,5, 6$. Introducing a moir\'e potential by alignement with a hexagonal boron nitride substrate suppresses the…
Time-dependent density functional theory (TD-DFT) and correlated ab initio methods have been applied to the electronically excited states of vitamin B12 (cyanocobalamin or CNCbl). Different experimental techniques have been used to probe…
The intermetallic compound BaFe2Al9 exhibits unusual physical properties associated with a charge density wave (CDW) transition. Unlike conventional CDW materials, which typically display subtle structural distortions or lattice…
We study the temperature-dependent optical properties of gold over a broad energy spectrum covering photon energies below and above the interband threshold. We apply a semi-analytical Drude-Lorentz model with temperature-dependent…
Time-dependent (TD) density functional theory (TDDFT) promises a numerically tractable account of many-body electron dynamics provided good simple approximations are developed for the exchange-correlation (XC) potential functional (XCPF).…
The first part of this article centers on the fact that key features of the dynamical response of weakly-correlated materials (the alkalis, Al), have been found experimentally to differ qualitatively from simple-model behavior. In the…
The first principles density functional theory (DFT) calculations have been used to investigate the atomic and electronic properties of thiadiazole adsorption on the Si(001) surface. A (2x2) reconstructed clean substrate surface has been…
Titanyl-phthalocyanines catalytic ability towards oxygen reduction is demonstrated in experimental literature. Our recent theoretical simulations revealed electronic structure origin of catalytic ability in peripherally and axially…
A single Landau level (LL) dressed with periodic electrostatic potentials can realize a plethora of interacting topological phases where the Hall conductivity generally does not equal to the LL filling factor. Their physics can be captured…
Photoelectron Angular Distributions (PADs) resulting from 800 nm and 1300 nm strong field ionization of impulsively aligned CF$_3$I molecules were analyzed using time-dependent density functional theory (TDDFT). The normalized difference…
In this work, we investigate the irreversible effects of an applied electric field on the magnetotransport properties of LaAlO3/SrTiO3 conducting interfaces, with focus on their multiband character. We study samples of different types,…
Charge transport through single molecules can be influenced by the charge and spin states of redox-active metal centres placed in the transport pathway. These molecular intrinsic properties are usually addressed by varying the molecules…
Two new photo-switchable terphenylthiazoles molecules are synthesized and self-assembled as monolayers on Au and on ferromagnetic Co electrodes. The electron transport properties probed by conductive atomic force microscopy in ultra-high…
By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…
Functionalized TiO2 nanoparticles with intense fluorescent dyes is a promising tool for several technological applications ranging from photochemistry, photocatalysis, photovoltaics, photodynamic therapy or bioimaging. Here, we present the…
In green plants, chlorophyll-a and chlorophyll-b are the predominant pigments bound to light-harvesting proteins. While the individual characteristics of these chlorophylls are well understood, the advantages of their coexistence remain…
In stark contrast to the conventional charge density wave (CDW) materials, the one-dimensional CDW on the In/Si(111) surface exhibits immediate damping of the CDW oscillation during the photoinduced phase transition. Here, by successfully…