The rise of infrared nonlinear optical pnictides: Advances and outlooks
HD Yang, MY Ran, WB Wei, XT Wu… - Chemistry–An Asian …, 2021 - Wiley Online Library
Infrared (IR) nonlinear optical (NLO) materials are the core devices to realize IR laser output,
which are of vital importance in civilian and military fields. Non‐centrosymmetric …
which are of vital importance in civilian and military fields. Non‐centrosymmetric …
Probing of the noninnocent role of P in transition-metal phosphide hydrogen evolution reaction electrocatalysts via replacement with electropositive Si
Transition-metal phosphides (TM P) have been identified as promising electrocatalysts for
the hydrogen evolution reaction (HER). Despite recent computational investigations …
the hydrogen evolution reaction (HER). Despite recent computational investigations …
Predictive synthesis
K Kovnir - Chemistry of Materials, 2021 - ACS Publications
Current solid state synthesis intrinsically involves a multidimensional space which is
challenging to parametrize and predict. The diversity of extended structures comes from the …
challenging to parametrize and predict. The diversity of extended structures comes from the …
[HTML][HTML] Prediction of Van Hove singularity systems in ternary borides
A computational search for stable structures among both α and β phases of ternary ATB4
borides (A= Mg, Ca, Sr, Ba, Al, Ga, and Zn, T is 3d or 4d transition elements) has been …
borides (A= Mg, Ca, Sr, Ba, Al, Ga, and Zn, T is 3d or 4d transition elements) has been …
[HTML][HTML] Synthesis of chiral high-entropy sulfides for non-linear optical applications
NW Hewage, G Viswanathan, P Yox, K Wu… - Inorganic Chemistry …, 2023 - pubs.rsc.org
Non-centrosymmetric semiconductors may exhibit non-linear optical (NLO) properties. For
application-relevant materials, a careful balance of high second-harmonic generation (SHG) …
application-relevant materials, a careful balance of high second-harmonic generation (SHG) …
[HTML][HTML] Synthesis-enabled exploration of chiral and polar multivalent quaternary sulfides
An innovative method of synthesis is reported for the large and diverse (RE) 6 (TM) x (Tt)
2S14 (RE= rare-earth, TM= transition metals, Tt= Si, Ge, and Sn) family of compounds (∼ …
2S14 (RE= rare-earth, TM= transition metals, Tt= Si, Ge, and Sn) family of compounds (∼ …
A Heterogeneous Palladium Catalyst for the Polymerization of Olefins Prepared by Halide Abstraction Using Surface R3Si+ Species
The silylium‐like surface species [iPr3Si][(RFO) 3Al− OSi≡)] activates (N^ N) Pd (CH3) Cl
(N^ N= Ar− N= CMeMeC= N− Ar, Ar= 2, 6‐bis (diphenylmethyl)‐4‐methylbenzene) by …
(N^ N= Ar− N= CMeMeC= N− Ar, Ar= 2, 6‐bis (diphenylmethyl)‐4‐methylbenzene) by …
[HTML][HTML] Accelerating materials discovery using integrated deep machine learning approaches
W Xia, L Tang, H Sun, C Zhang, KM Ho… - Journal of Materials …, 2023 - pubs.rsc.org
We present an integrated deep machine learning (ML) approach that combines crystal
graph convolutional neural networks (CGCNN) for predicting formation energies and …
graph convolutional neural networks (CGCNN) for predicting formation energies and …
Enhancing Properties with Distortion: A Comparative Study of Two Iron Phosphide Fe2P Polymorphs
Iron phosphide (Fe2P) crystallizes in its own hexagonal crystal structure type (h-Fe2P). As
found in meteorites, orthorhombic polymorph (o-Fe2P) was originally reported as a high …
found in meteorites, orthorhombic polymorph (o-Fe2P) was originally reported as a high …
Structural diversity of the Zintl pnictides with rare-earth metals
Zintl phases have been purely a laboratory curiosity for decades, recently becoming a
familiar subject in many research topics of practical importance, such as thermoelectrics for …
familiar subject in many research topics of practical importance, such as thermoelectrics for …