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5 results in Keywords: DFT/MRCI

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

129

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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

263

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Theoretical and Computational Chemistry

Using diketopyrrolopyrroles to stabilize double excitation and control internal conversion

Mariana T. do Casal, Josene M. Toldo, Felix Plasser, Mario Barbatti

Version 1 posted 23 May 2022

211

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1

Citations

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

141

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Inorganic Chemistry

Chiral Carbene Zinc(II) Dithiolates: Efficient TADF Emitters Showing Circularly Polarized Luminescence

Mousree Mitra, Ondřej Mrózek, Markus Putscher, Jasper Guhl, Benjamin Hupp, Andrey Belyaev, Christel Marian, Andreas Steffen

Version 1 posted 27 October 2023

417

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