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6 results in Keywords: linear scaling

Materials Chemistry

On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.

Andrés Henao Aristizábal, Yomna Gohar, René Whilhelm, Thomas D. Kühne

Version 2 posted 01 February 2022

587

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Theoretical and Computational Chemistry

Automated Mechanism Generation Using Linear Scaling Relationships and Sensitivity Analyses Applied to Catalytic Partial Oxidation of Methane

Emily Mazeau, Priyanka Satpute, Katrin Blondal, Franklin Goldsmith, Richard West

Version 2 posted 03 May 2021

713

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Theoretical and Computational Chemistry

Linearly scaling computation of ddPCM solvation energy and forces using the fast multipole method

Aleksandr Mikhalev, Michele Nottoli, Benjamin Stamm

Version 1 posted 20 June 2022

196

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1

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Theoretical and Computational Chemistry

Sparsity of the Electron Repulsion Integral Tensor Using Different Localized Virtual Orbital Representations in Local Second Order Møller-Plesset Theory

Zhenling Wang, Abdulrahman Aldossary, Martin Head-Gordon

Version 1 posted 28 November 2022

280

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Physical Chemistry

Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees

Maximilian Scheurer, Peter Reinholdt, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, Jacob Kongsted

Version 1 posted 05 March 2021

538

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Uncertainty Quantification of Linear Scaling, Machine Learning, and DFT Derived Thermodynamics for the Catalytic Partial Oxidation of Methane on Rhodium

Christopher Blais, Chao Xu, Richard West

Version 2 posted 17 July 2024

126

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