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6 results in Authors: Michael Neville

Intermolecular 2+2 Imine-Olefin Photocycloadditions Enabled by Cu(I)-Alkene MLCT

Daniel Flores, Michael Neville, Valerie Schmidt

Version 1 posted 28 June 2021

711

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1

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Theoretical and Computational Chemistry

A DFT/MRCI Hamiltonian Parameterized Using Only Ab Initio Data: I. Valence Excited States

Teagan Costain, Victoria Ogden, Simon Neville, Michael Schuurman

Version 1 posted 29 March 2024

295

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Physical Chemistry

Minimum Energy Conical Intersection Optimization Using DFT/MRCI(2)

Tzu Yu Wang, Simon P. Neville, Michael S. Schuurman

Version 2 posted 11 November 2024

208

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Theoretical and Computational Chemistry

Machine Learning Seams of Conical Intersection: A Characteristic Polynomial Approach

Tzu Yu Wang, Simon Neville, Michael Schuurman

Version 1 posted 20 June 2023

137

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Theoretical and Computational Chemistry

A DFT/MRCI Hamiltonian Parameterized Using Only Ab Initio Data: II. Core-Excited States

Teagan Costain, Jibrael Rolston, Simon Neville, Michael Schuurman

Version 1 posted 10 July 2024

163

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Theoretical and Computational Chemistry

Calculation of quasi-diabatic states within the DFT/MRCI(2) framework: the QD-DFT/MRCI(2) method

Simon Neville, Michael Schuurman

Version 1 posted 09 April 2024

177

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