TUNCUR: Sequential codes for semiempirical quantum chemical calculations of tunneling current
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چکیده
منابع مشابه
Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations
We investigate possible improvements in the accuracy of semiempirical quantum chemistry (SQC) methods through the use of machine learning (ML) models for the parameters. For a given class of compounds, ML techniques require sufficiently large training sets to develop ML models that can be used for adapting SQC parameters to reflect changes in molecular composition and geometry. The ML-SQC appro...
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für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...
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ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 2004
ISSN: 0020-7608,1097-461X
DOI: 10.1002/qua.20126