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Multiscale simulations

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2 results in Keywords: Multiscale simulations

Theoretical and Computational Chemistry

Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations

Bharath Raghavan, Mirko Paulikat, Katya Ahmad, Lara Callea, Andrea Rizzi, Emiliano Ippoliti, Davide Mandelli, Laura Bonati, Marco De Vivo, Paolo Carloni

Version 1 posted 29 March 2023

307

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Physical Chemistry

Triplet-to-Singlet Exciton Transfer in Hyperfluorescent OLED materials

Leonardo Evaristo de Sousa, Larissa dos Santos Born, Pedro Henrique de Oliveira Neto, Piotr de Silva

Version 1 posted 23 August 2021

891

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