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Theoretical and Computational Chemistry

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Molecular Fragmentation

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3 results in Keywords: Molecular Fragmentation

Theoretical and Computational Chemistry

Linear-Scaling Systematic Molecular Fragmentation Approach for High-Level Coupled-Cluster Methods: Coupled-Cluster Meets Macromolecules

Uğur Bozkaya, Betül Ermiş

Version 2 posted 27 July 2020

579

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Theoretical and Computational Chemistry

Automatic Molecular Fragmentation by Evolutionary Optimisation

Fiona Yu, Jorge Galvez-Vallejo, Giuseppe Maria Junior Barca

Version 1 posted 06 August 2024

158

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Theoretical and Computational Chemistry

Benchmarking the MBE, FMO, and CPF GPU-Accelerated Fragmentation Methods for Accuracy and Parallel Time-to-Solution

Fazeleh Kazemian, Jorge Galvez Vallejo, Andrew Gilbert, Zoe Seeger, Ekaterina Izgorodina, Giuseppe Maria Junior Barca

Version 1 posted 12 October 2023

239

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