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Nanoscience

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Theoretical and Computational Chemistry

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Potential Energy Curves

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4 results in Keywords: Potential Energy Curves

Theoretical and Computational Chemistry

Evaluation of Thermochemical Machine Learning for Potential Energy Curves and Geometry Optimization

Dakota Folmsbee, David R. Koes, Geoffrey Hutchison

Version 2 posted 10 February 2021

830

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Theoretical and Computational Chemistry

Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces: A Molecular Orbital Perspective

Ishita Bhattacharjee, Debashree Ghosh, Ankan Paul

Version 1 posted 26 December 2019

479

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Theoretical and Computational Chemistry

Enhancing Molecular Energy Predictions with Physically Constrained Modifications to the Neural Network Potential

Weiqiang Fu, Yujie Mo, Yi Xiao, Chang Liu, Feng Zhou, Yang Wang, Jielong Zhou, Yingsheng Zhang

Version 1 posted 20 September 2023

438

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Theoretical and Computational Chemistry

Accuracy of Spin-Component Scaled ADC(2) Excitation Energies and Potential Energy Surfaces

Attila Tajti, Levente Tulipan, Péter Szalay

Version 1 posted 30 October 2019

386

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