scholarly journals First-Principles Study of Structural Transitions in LiNiO2 and High-Throughput Screening for Long Life Battery

2019 ◽  
Vol 123 (23) ◽  
pp. 14126-14131 ◽  
Author(s):  
Tomohiro Yoshida ◽  
Kenta Hongo ◽  
Ryo Maezono
Keyword(s):  
High Throughput ◽  
First Principles ◽  
High Throughput Screening ◽  
Structural Transitions ◽  
First Principles Study ◽  
Long Life

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 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.

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

2019 ◽  
Vol 123 (23) ◽  
pp. 14610-14618 ◽  
Author(s):  
Mohammad Atif Faiz Afzal ◽  
Mojtaba Haghighatlari ◽  
Sai Prasad Ganesh ◽  
Chong Cheng ◽  
Johannes Hachmann
Keyword(s):  
Data Mining ◽  
Refractive Index ◽  
Molecular Modeling ◽  
High Throughput ◽  
First Principles ◽  
High Throughput Screening ◽  
High Refractive Index

Nitrogen-free TMS4-centers in metal–organic frameworks for ammonia synthesis

2020 ◽  
Vol 8 (38) ◽  
pp. 20047-20053 ◽  
Author(s):  
Xingshuai Lv ◽  
Wei Wei ◽  
Hao Wang ◽  
Fengping Li ◽  
Baibiao Huang ◽  
...  
Keyword(s):  
High Throughput ◽  
First Principles ◽  
High Throughput Screening ◽  
Ammonia Synthesis ◽  
Metal Organic Frameworks ◽  
Active Centers ◽  
Performance Properties ◽  
Metal Organic

MOFs for N2 reduction: performing first-principles high-throughput screening on a series of 2D TM–BHT, we could show that a subtle synergism between TMS4 active centers and the ligands is a prerequisite for a high NRR performance, properties which Mo–BHT seems to fulfill.

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