Electronic and optical properties of strained graphene and other strained 2D materials: a review
This review presents the state of the art in strain and ripple-induced effects on the electronic
and optical properties of graphene. It starts by providing the crystallographic description of …
and optical properties of graphene. It starts by providing the crystallographic description of …
First-principles calculation of NMR parameters using the gauge including projector augmented wave method: a chemist's point of view
C Bonhomme, C Gervais, F Babonneau… - Chemical …, 2012 - ACS Publications
First-principles calculations of NMR parameters in solids (including the chemical shift, the
quadrupolar interaction for nuclei with spin quantum number I> 1/2, and the indirect J …
quadrupolar interaction for nuclei with spin quantum number I> 1/2, and the indirect J …
The Rational Design of Low‐Barrier Fluorinated Aluminum Substrates for Anode‑Free Sodium Metal Battery
Anode‐free Na metal batteries are acclaimed for their high energy densities achieved
through current collectors in situ plated with Na metal in the absence of active negative …
through current collectors in situ plated with Na metal in the absence of active negative …
An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm
A structure prediction method for layered materials based on two-dimensional (2D) particle
swarm optimization algorithm is developed. The relaxation of atoms in the perpendicular …
swarm optimization algorithm is developed. The relaxation of atoms in the perpendicular …
NiO Nanodots on Graphene for Efficient Electrochemical N2 Reduction to NH3
Current artificial NH3 synthesis relies heavily on the Haber–Bosch process that involves
enormous energy consumption and huge CO2 emission. The electrochemical N2 reduction …
enormous energy consumption and huge CO2 emission. The electrochemical N2 reduction …
Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory
L Maschio, B Kirtman, M Rérat, R Orlando… - The Journal of …, 2013 - pubs.aip.org
Ab initio analytical Raman intensities for periodic systems through a coupled perturbed
Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory | The Journal of Chemical …
Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory | The Journal of Chemical …
LiVTeO 5: a mid-infrared nonlinear optical vanadium tellurate crystal exhibiting enhanced second harmonic generation activities and notable birefringence
Y She, J Jiao, Z Wang, J Chai, S Jie, N Ye… - Inorganic Chemistry …, 2023 - pubs.rsc.org
Mid-infrared (IR) nonlinear optical (NLO) crystals are of great interest for applications in laser
science and technology. Nevertheless, the pursuit of mid-IR NLO crystals displaying …
science and technology. Nevertheless, the pursuit of mid-IR NLO crystals displaying …
Probing the bonding and electronic structure of single atom dopants in graphene with electron energy loss spectroscopy
A combination of scanning transmission electron microscopy, electron energy loss
spectroscopy, and ab initio calculations reveal striking electronic structure differences …
spectroscopy, and ab initio calculations reveal striking electronic structure differences …
Defect diamond-like tellurides as infrared nonlinear optical materials with giant second-harmonic generation tensor
M Sun, C Li, J Shi, MH Lee, J Yao - Materials Today Physics, 2023 - Elsevier
As promising candidate for mid-and far-infrared (MFIR) nonlinear optical (NLO) materials,
diamond-like (DL) chalcogenides have been extensively studied because of their …
diamond-like (DL) chalcogenides have been extensively studied because of their …
Searching for silicate nonlinear optical materials by combining calculation and experiment
J Zhang, R Wei, D Yang, Y Wang… - Inorganic Chemistry …, 2023 - pubs.rsc.org
Nonlinear optical (NLO) materials have been applied in many high technology fields. In this
work, the first-principles high-throughput screening pipeline (FHSP) has been used for …
work, the first-principles high-throughput screening pipeline (FHSP) has been used for …