scholarly journals Equation of State of Fluid Methane from First Principles with Machine Learning Potentials

2019 ◽  
Vol 15 (4) ◽  
pp. 2574-2586 ◽  
Author(s):  
Max Veit ◽  
Sandeep Kumar Jain ◽  
Satyanarayana Bonakala ◽  
Indranil Rudra ◽  
Detlef Hohl ◽  
...  
Keyword(s):  
Machine Learning ◽  
Equation Of State ◽  
First Principles

Machine-Learning-Assisted First-Principles Calculations of Strained InAs1−xSbx Alloys for Curved Focal-Plane Arrays

2021 ◽  
Vol 15 (6) ◽  
Author(s):  
Alexandros Kyrtsos ◽  
John Glennon ◽  
Andreu Glasmann ◽  
Mark R. O’Masta ◽  
Binh-Minh Nguyen ◽  
...  
Keyword(s):  
Machine Learning ◽  
First Principles ◽  
Focal Plane ◽  
Focal Plane Arrays ◽  
First Principles Calculations

First principles and machine learning based superior catalytic activities and selectivities for N2 reduction in MBenes, defective 2D materials and 2D π-conjugated polymer-supported single atom catalysts

2021 ◽  
Author(s):  
Mohammad Zafari ◽  
Arun S. Nissimagoudar ◽  
Muhammad Umer ◽  
Geunsik Lee ◽  
Kwang S. Kim
Keyword(s):  
Machine Learning ◽  
Nitrogen Fixation ◽  
First Principles ◽  
Conjugated Polymer ◽  
2D Materials ◽  
Single Atom ◽  
Vacancy Defects ◽  
Catalytic Activities ◽  
Polymer Supported ◽  
New Machine

The catalytic activity and selectivity can be improved for nitrogen fixation by using hollow sites and vacancy defects in 2D materials, while a new machine learning descriptor accelerates screening of efficient electrocatalysts.

First-principles equation of state and phase stability of niobium pentoxide

2014 ◽  
Vol 81 ◽  
pp. 133-140 ◽  
Author(s):  
C. Valencia-Balvín ◽  
S. Pérez-Walton ◽  
G.M. Dalpian ◽  
J.M. Osorio-Guillén
Keyword(s):  
Equation Of State ◽  
Phase Stability ◽  
First Principles ◽  
Niobium Pentoxide

Fast and scalable prediction of local energy at grain boundaries: machine-learning based modeling of first-principles calculations

2017 ◽  
Vol 25 (7) ◽  
pp. 075003 ◽  
Author(s):  
Tomoyuki Tamura ◽  
Masayuki Karasuyama ◽  
Ryo Kobayashi ◽  
Ryuichi Arakawa ◽  
Yoshinori Shiihara ◽  
...  
Keyword(s):  
Machine Learning ◽  
Grain Boundaries ◽  
First Principles ◽  
Local Energy ◽  
First Principles Calculations
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