[HTML][HTML] Ab initio methods for L-edge x-ray absorption spectroscopy
The theoretical prediction of x-ray absorption spectra (XAS) has become commonplace in
electronic structure theory. The ability to better model and understand L-edge spectra is of …
electronic structure theory. The ability to better model and understand L-edge spectra is of …
Excited state properties of point defects in semiconductors and insulators investigated with time-dependent density functional theory
We present a formulation of spin-conserving and spin-flip hybrid time-dependent density
functional theory (TDDFT), including the calculation of analytical forces, which allows for …
functional theory (TDDFT), including the calculation of analytical forces, which allows for …
Quantum point defects for solid‐state laser refrigeration
X ** of nanodiamond
The development of color centers in diamond as the basis for emerging quantum
technologies has been limited by the need for ion implantation to create the appropriate …
technologies has been limited by the need for ion implantation to create the appropriate …
Evidence of Excited-State Vibrational Mode Governing the Photorelaxation of a Charge-Transfer Complex
F Coppola, P Cimino, A Petrone… - The Journal of Physical …, 2024 - ACS Publications
Modern, nonlinear, time-resolved spectroscopic techniques have opened new doors for
investigating the intriguing but complex world of photoinduced ultrafast out-of-equilibrium …
investigating the intriguing but complex world of photoinduced ultrafast out-of-equilibrium …
Investigating the character of excited states in TiO 2 nanoparticles from topological descriptors: implications for photocatalysis
R Valero, Á Morales-García, F Illas - Physical Chemistry Chemical …, 2020 - pubs.rsc.org
Titanium dioxide (TiO2) nanoclusters (NCs) and nanoparticles (NPs) have been the focus of
intense research in recent years since they play a prominent role in photocatalysis. In …
intense research in recent years since they play a prominent role in photocatalysis. In …
[HTML][HTML] Electronic structures of two-dimensional hydrogenated bilayer diamond films with Si dopant and Si-V center
D Qiu, Q Wang, S Cheng, N Gao, H Li - Results in Physics, 2019 - Elsevier
The structural, electronic and optical properties of two-dimensional hydrogen-terminated
bilayer diamond films (2D-HBDF) with silicon (Si) dopant and silicon-vacancy (Si-V) center …
bilayer diamond films (2D-HBDF) with silicon (Si) dopant and silicon-vacancy (Si-V) center …
Structural and electronic properties of double wall MoSTe nanotubes
Z Lan, TIM Kapunan, T Vegge… - Physical Chemistry …, 2023 - pubs.rsc.org
Janus nanotubes originating from rolling up asymmetric dichalcogenide monolayers have
shown unique properties compared to their 2D and 3D counterparts. Most of the work on …
shown unique properties compared to their 2D and 3D counterparts. Most of the work on …