scholarly journals Incorporating Electronic Information into Machine Learning Potential Energy Surfaces via Approaching the Ground-State Electronic Energy as a Function of Atom-Based Electronic Populations

2020 ◽  
Vol 16 (7) ◽  
pp. 4256-4270 ◽  
Author(s):  
Xiaowei Xie ◽  
Kristin A. Persson ◽  
David W. Small
Keyword(s):  
Machine Learning ◽  
Potential Energy ◽  
Ground State ◽  
Potential Energy Surfaces ◽  
Electronic Energy ◽  
Learning Potential ◽  
Electronic Information ◽  
Energy Surfaces

scholarly journals Choosing the right molecular machine learning potential

2021 ◽  
Author(s):  
Max Pinheiro Jr ◽  
Fuchun Ge ◽  
Nicolas Ferré ◽  
Pavlo O. Dral ◽  
Mario Barbatti
Keyword(s):  
Machine Learning ◽  
Potential Energy ◽  
Quantum Chemistry ◽  
Potential Energy Surfaces ◽  
Reaction Rates ◽  
Learning Potential ◽  
Physicochemical Processes ◽  
The Right ◽  
Energy Surfaces ◽  
Insight Into

Quantum-chemistry simulations based on potential energy surfaces of molecules provide invaluable insight into the physicochemical processes at the atomistic level and yield such important observables as reaction rates and spectra....

scholarly journals Global potential energy surfaces for the H3+ system. Analytical representation of the adiabatic ground-state 1 1A′ potential

2000 ◽  
Vol 112 (3) ◽  
pp. 1240-1254 ◽  
Author(s):  
Alfredo Aguado ◽  
Octavio Roncero ◽  
César Tablero ◽  
Cristina Sanz ◽  
Miguel Paniagua
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Potential Energy Surfaces ◽  
Analytical Representation ◽  
Energy Surfaces ◽  
State 1

Triplet and ground state potential energy surfaces of 1,4-diphenyl-1,3-butadiene: theory and experiment

2008 ◽  
Vol 7 (5) ◽  
pp. 566 ◽  
Author(s):  
J. Saltiel ◽  
O. Dmitrenko ◽  
Z. S. Pillai ◽  
R. Klima ◽  
S. Wang ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Potential Energy Surfaces ◽  
State Potential ◽  
Energy Surfaces ◽  
Theory And Experiment
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