Exploring Structural Diversity and Fluxionality of Ptn (n = 10–13) Clusters from First-Principles

2017 ◽  
Vol 121 (20) ◽  
pp. 10796-10802 ◽  
Author(s):  
Victor Fung ◽  
De-en Jiang
Keyword(s):  
First Principles ◽  
Structural Diversity

Adsorption of sulfur mustard on clean and water-saturated ZnO(101¯0): Structural diversity from first-principles calculations

2021 ◽  
Vol 402 ◽  
pp. 123503
Author(s):  
Tobias Klöffel ◽  
Mariana Kozlowska ◽  
Stanislaw Popiel ◽  
Bernd Meyer ◽  
Pawel Rodziewicz
Keyword(s):  
First Principles ◽  
Sulfur Mustard ◽  
Structural Diversity ◽  
First Principles Calculations ◽  
Water Saturated

Construction of a series of zero-dimensional/one-dimensional crystalline Zn–S clusters – effect of the character of bridging organic ligands on structural diversity

2015 ◽  
Vol 2 (2) ◽  
pp. 164-169 ◽  
Author(s):  
Xianghua Zeng ◽  
Xiaojing Yao ◽  
Junyong Zhang ◽  
Qi Zhang ◽  
Wenqian Wu ◽  
...  
Keyword(s):  
First Principles ◽  
Structural Diversity ◽  
Helical Structure ◽  
Organic Ligands ◽  
First Principles Calculations ◽  
One Dimensional

A series of Zn–S clusters have been synthesised and a very rare 1D helical structure was illustrated by first-principles calculations.

scholarly journals Stacked Ensemble Machine Learning for Range-Separation Parameters

2021 ◽  
Author(s):  
Cheng-Wei Ju ◽  
Ethan French ◽  
Nadav Geva ◽  
Alexander Kohn ◽  
Zhou Lin
Keyword(s):  
Machine Learning ◽  
First Principles ◽  
Density Functional ◽  
Computational Cost ◽  
Structural Diversity ◽  
Absolute Error ◽  
Hartree Fock ◽  
Separation Parameter ◽  
Ensemble Machine Learning ◽  
Organic Semiconducting Molecules

High-throughput virtual materials and drug discovery based on density functional theory has achieved tremendous success in recent decades, but its power on organic semiconducting molecules suffered catastrophically from the self-interaction error until the optimally tuned range-separated hybrid (OT-RSH) exchange-correlation functionals were developed. The accurate but expensive �first-principles OT-RSH transitions from a short-range (semi-)local functional to a long-range Hartree-Fock exchange at a distance characterized by the inverse of a molecule-specific, non-empirically-determined range-separation parameter (ω). In the present study, we proposed a promising stacked ensemble machine learning (SEML) model that provides an accelerated alternative of OT-RSH based on system-dependent structural and electronic configurations. We trained ML-ωPBE, the first functional in our series, using a database of 1,970 organic semiconducting molecules with sufficient structural diversity, and assessed its accuracy and efficiency using another 1,956 molecules. Compared with the �first-principles OT-ωPBE, our ML-ωPBE reached a mean absolute error of 0:00504a_0^{-1} for the optimal value of ω, reduced the computational cost for the test set by 2.66 orders of magnitude, and achieved comparable predictive powers in various optical properties.

scholarly journals Carbon Fluoride, CFx: Structural Diversity as Predicted by First Principles

2014 ◽  
Vol 118 (12) ◽  
pp. 6514-6521 ◽  
Author(s):  
C. Goyenola ◽  
S. Stafström ◽  
S. Schmidt ◽  
L. Hultman ◽  
G. K. Gueorguiev
Keyword(s):  
First Principles ◽  
Structural Diversity ◽  
Carbon Fluoride

scholarly journals Structural diversity and electronic properties of Cu2SnX3(X=S, Se): A first-principles investigation

2011 ◽  
Vol 84 (7) ◽  
Author(s):  
Ying-Teng Zhai ◽  
Shiyou Chen ◽  
Ji-Hui Yang ◽  
Hong-Jun Xiang ◽  
Xin-Gao Gong ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Structural Diversity

Transferability of first principles derived torsional potentials for mesogenic molecules and fragments

1998 ◽  
Vol 93 (6) ◽  
pp. 947-954 ◽  
Author(s):  
C.J. ADAM ◽  
S.J. CLARK ◽  
M.R. WILSON ◽  
G.J. ACKLAND ◽  
J. CRAIN
Keyword(s):  
First Principles ◽  
Torsional Potentials

A first-principles Hartree-Fock description of MnO at high pressures

1998 ◽  
Vol 77 (4) ◽  
pp. 1063-1075
Author(s):  
W. C. Mackrodt, E.-A. Williamson, D. W
Keyword(s):  
First Principles ◽  
High Pressures ◽  
Hartree Fock

Review of From First Principles: An Experiment on Ageing.

1997 ◽  
Vol 42 (2) ◽  
pp. 173-174
Author(s):  
Terri Gullickson
Keyword(s):  
First Principles
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