High-Throughput Screening Delafossite CuMO2 (M = IIIA, 3d, 4d, 5d, and RE) Optoelectronic Functional Materials Based on First-Principles Calculations

2019 ◽  
Vol 123 (23) ◽  
pp. 14292-14302 ◽  
Author(s):  
Ting Zhao ◽  
Qing-Lu Liu ◽  
Zong-Yan Zhao
Keyword(s):  
High Throughput ◽  
First Principles ◽  
High Throughput Screening ◽  
Functional Materials ◽  
First Principles Calculations

Accelerated Discovery of High-Refractive-Index Polyimides via First-Principles Molecular Modeling, Virtual High-Throughput Screening, and Data Mining

2019 ◽  
Author(s):  
Mohammad Atif Faiz Afzal ◽  
Mojtaba Haghighatlari ◽  
Sai Prasad Ganesh ◽  
Chong Cheng ◽  
Johannes Hachmann
Keyword(s):  
Data Mining ◽  
Refractive Index ◽  
High Throughput ◽  
First Principles ◽  
High Throughput Screening ◽  
Large Scale ◽  
Computational Study ◽  
High Refractive Index ◽  
Structural Features ◽  
Learning Program

<div>We present a high-throughput computational study to identify novel polyimides (PIs) with exceptional refractive index (RI) values for use as optic or optoelectronic materials. Our study utilizes an RI prediction protocol based on a combination of first-principles and data modeling developed in previous work, which we employ on a large-scale PI candidate library generated with the ChemLG code. We deploy the virtual screening software ChemHTPS to automate the assessment of this extensive pool of PI structures in order to determine the performance potential of each candidate. This rapid and efficient approach yields a number of highly promising leads compounds. Using the data mining and machine learning program package ChemML, we analyze the top candidates with respect to prevalent structural features and feature combinations that distinguish them from less promising ones. In particular, we explore the utility of various strategies that introduce highly polarizable moieties into the PI backbone to increase its RI yield. The derived insights provide a foundation for rational and targeted design that goes beyond traditional trial-and-error searches.</div>

Efficient Modulation of Catalytic Performance of Electrocatalytic Nitrogen Reduction with Transition Metal Anchored N/O-codoped Graphene by Coordination Engineering

2021 ◽  
Author(s):  
Xiaolin Wang ◽  
Li-Ming Yang
Keyword(s):  
Nitrogen Fixation ◽  
Transition Metal ◽  
High Throughput ◽  
First Principles ◽  
High Throughput Screening ◽  
Catalytic Performance ◽  
Nitrogen Reduction ◽  
Highly Efficient ◽  
First Time

We for the first time report the discovery of a series of highly efficient electrocatalysts, i.e., transition metal anchored N/O-codoped graphene, for nitrogen fixation via high-throughput screening combined with first-principles...

scholarly journals Discovery of ABO3 perovskites as thermal barrier coatings through high-throughput first principles calculations

2019 ◽  
Vol 7 (4) ◽  
pp. 145-151 ◽  
Author(s):  
Yuchen Liu ◽  
Valentino R. Cooper ◽  
Banghui Wang ◽  
Huimin Xiang ◽  
Qian Li ◽  
...  
Keyword(s):  
Thermal Barrier Coatings ◽  
High Throughput ◽  
First Principles ◽  
Thermal Barrier ◽  
First Principles Calculations ◽  
Barrier Coatings

scholarly journals Correction: Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening

2016 ◽  
Vol 4 (19) ◽  
pp. 4331-4331 ◽  
Author(s):  
Hong Zhu ◽  
Geoffroy Hautier ◽  
Umut Aydemir ◽  
Zachary M. Gibbs ◽  
Guodong Li ◽  
...  
Keyword(s):  
Experimental Investigation ◽  
High Throughput ◽  
Thermoelectric Materials ◽  
First Principles ◽  
High Throughput Screening

Correction for ‘Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening’ by Hong Zhu et al., J. Mater. Chem. C, 2015, 3, 10554–10565.

High throughput first-principles calculations of bixbyite oxides for TCO applications

2014 ◽  
Vol 16 (33) ◽  
pp. 17724-17733 ◽  
Author(s):  
Nasrin Sarmadian ◽  
Rolando Saniz ◽  
Bart Partoens ◽  
Dirk Lamoen ◽  
Kalpana Volety ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Throughput ◽  
First Principles ◽  
Density Functional ◽  
Transparent Conducting Oxide ◽  
First Principles Calculations ◽  
Functional Theory ◽  
High Throughput Computing ◽  
Transparent Conducting ◽  
Computing Scheme

We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications.

scholarly journals Assessing the stability of Pd-exchanged sites in zeolites with the aid of a high throughput quantum chemistry workflow

2021 ◽  
Author(s):  
Hassan Aljama ◽  
Martin Head-Gordon ◽  
Alexis Bell
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Active Sites ◽  
Density Functional ◽  
Functional Materials ◽  
No Adsorption ◽  
Functional Theory ◽  
Wide Range ◽  
The Stability ◽  
Shed Light

Abstract Cation exchanged-zeolites are functional materials with a wide range of applications from catalysis to sorbents. They present a challenge for computational studies using density functional theory due to the numerous possible active sites. From Al configuration, to placement of extra framework cation(s), to potentially different oxidation states of the cation, accounting for all these possibilities is not trivial. To make the number of calculations more tractable, most studies focus on a few active sites. We attempt to go beyond these limitations by implementing a workflow for a high throughput screening, designed to systematize the problem and exhaustively search for feasible active sites. We use Pd-exchanged CHA and BEA to illustrate the approach. After conducting thousands of individual calculations, we identify the sites most favorable for the Pd cation and discuss the results in detail. The high throughput screening identifies many energetically favorable sites that are non-trivial. Lastly, we employ these results to examine NO adsorption in Pd-exchanged CHA, which is a promising passive NOx adsorbent (PNA) during the cold start of automobiles. The results shed light on critical active sites for NOx capture that were not previously studied.

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