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5 results in Keywords: model hamiltonian

Theoretical and Computational Chemistry

Active Learning Assisted MCCI to Target Spin States

Koushik Seth, Debashree Ghosh

Version 2 posted 13 September 2022

179

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1

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Physical Chemistry

Extracting Design Principles for Efficient Thermally Activated Delayed Fluorescence (TADF) from a Simple Four-State Model

Piotr de Silva, Changhae Andrew Kim, Tianyu Zhu, Troy Van Voorhis

Version 1 posted 18 March 2019

609

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Physical Chemistry

Photoactivation of Cryptochromes Invokes Competing Inter- and Intramolecular Electron Transfer

Ruslan N. Tazhigulov, Justin Provazza, David Coker, Ksenia B. Bravaya

Version 1 posted 07 July 2020

588

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Theoretical and Computational Chemistry

Replacing Chemical Intuition by Machine Learning: a Mixed Design of Experiments - Reinforcement Learning Approach to the Construction of Training Sets for Model Hamiltonians

Ruben Staub, Stephan Steinmann

Version 1 posted 18 November 2021

342

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Inorganic Chemistry

A Combined Spin-Flip and IP/EA Approach for Handling Spin and Spatial Degeneracies: Application to Double Exchange Systems

Shannon Houck, Nicholas Mayhall

Version 1 posted 11 December 2018

871

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