Back Cover: Core-Shell Nanocatalyst Design by Combining High-Throughput Experiments and First-Principles Simulations (ChemCatChem 12/2013)

ChemCatChem ◽  
2013 ◽  
Vol 5 (12) ◽  
pp. 3914-3914
Author(s):  
Nageswara Rao Peela ◽  
Weiqing Zheng ◽  
Ivan C. Lee ◽  
Ayman M. Karim ◽  
Dionisios G. Vlachos
Keyword(s):  
High Throughput ◽  
First Principles ◽  
Core Shell ◽  
Back Cover ◽  
High Throughput Experiments

Core-Shell Nanocatalyst Design by Combining High-Throughput Experiments and First-Principles Simulations

ChemCatChem ◽  
2013 ◽  
Vol 5 (12) ◽  
pp. 3712-3718 ◽  
Author(s):  
Nageswara Rao Peela ◽  
Weiqing Zheng ◽  
Ivan C. Lee ◽  
Ayman M. Karim ◽  
Dionisios G. Vlachos
Keyword(s):  
High Throughput ◽  
First Principles ◽  
Core Shell ◽  
High Throughput Experiments

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>

scholarly journals Discovering collectively informative descriptors from high-throughput experiments

2009 ◽  
Vol 10 (1) ◽  
Author(s):  
Clark D Jeffries ◽  
William O Ward ◽  
Diana O Perkins ◽  
Fred A Wright
Keyword(s):  
High Throughput ◽  
High Throughput Experiments

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...

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