Emerging chalcohalide materials for energy applications
Semiconductors with multiple anions currently provide a new materials platform from which
improved functionality emerges, posing new challenges and opportunities in material …
improved functionality emerges, posing new challenges and opportunities in material …
Structure prediction drives materials discovery
Progress in the discovery of new materials has been accelerated by the development of
reliable quantum-mechanical approaches to crystal structure prediction. The properties of a …
reliable quantum-mechanical approaches to crystal structure prediction. The properties of a …
A mobile robotic chemist
Technologies such as batteries, biomaterials and heterogeneous catalysts have functions
that are defined by mixtures of molecular and mesoscale components. As yet, this multi …
that are defined by mixtures of molecular and mesoscale components. As yet, this multi …
Inverse design of solid-state materials via a continuous representation
The non-serendipitous discovery of materials with targeted properties is the ultimate goal of
materials research, but to date, materials design lacks the incorporation of all available …
materials research, but to date, materials design lacks the incorporation of all available …
Toward the rational design of mid‐infrared nonlinear optical materials with targeted properties via a multi‐level data‐driven approach
W Cai, A Abudurusuli, C Xie, E Tikhonov… - Advanced Functional …, 2022 - Wiley Online Library
Abstract Design and exploratory synthesis of new mid‐infrared (mid‐IR) nonlinear optical
(NLO) materials are urgently needed for modern laser science and technology because the …
(NLO) materials are urgently needed for modern laser science and technology because the …
Crystal structure prediction via deep learning
We demonstrate the application of deep neural networks as a machine-learning tool for the
analysis of a large collection of crystallographic data contained in the crystal structure …
analysis of a large collection of crystallographic data contained in the crystal structure …
An interlinked prediction-experiment paradigm discovering deep-ultraviolet fluorooxoborates with desired optical nonlinearity and birefringence
J Zhang, C Wu, H Shi, C Xie, Z Yang, S Pan - Matter, 2023 - cell.com
Exploring new materials that meet urgent needs via advanced paradigms is still a challenge.
Herein, aiming at deep-ultraviolet optical functional materials with targeted properties …
Herein, aiming at deep-ultraviolet optical functional materials with targeted properties …
The physical significance of imaginary phonon modes in crystals
The lattice vibrations (phonon modes) of crystals underpin a large number of material
properties. The harmonic phonon spectrum of a solid is the simplest description of its …
properties. The harmonic phonon spectrum of a solid is the simplest description of its …
From Monofluorophosphates A2PO3F to Difluorophosphates APO2F2 (A = alkali metal): Design of a Potential Deep-Ultraviolet Nonlinear Optical Materials System …
W Jin, C Xie, X Hou, M Cheng, E Tikhonov… - Chemistry of …, 2023 - ACS Publications
Exploring new nonlinear optical (NLO) crystals for the output of deep-ultraviolet (DUV) lasers
via the frequency conversion technique is of great interest. Monofluorophosphate is a new …
via the frequency conversion technique is of great interest. Monofluorophosphate is a new …
Design and exploration of semiconductors from first principles: A review of recent advances
Recent first-principles approaches to semiconductors are reviewed, with an emphasis on
theoretical insight into emerging materials and in silico exploration of as-yet-unreported …
theoretical insight into emerging materials and in silico exploration of as-yet-unreported …