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Giuseppe Maria Junior Barca

5 results in Authors: Giuseppe Maria Junior Barca

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

127

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Theoretical and Computational Chemistry

High-performance multi-GPU analytic RI-MP2 energy gradients

Ryan Stocks, Elise Palethorpe, Giuseppe Maria Junior Barca

Version 1 posted 19 February 2024

272

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Theoretical and Computational Chemistry

CONQUEST: Conformer-generator via Quantum Electronic Structure Torsions

Jack Miller, Jorge Galvez Vallejo, Giuseppe Maria Junior Barca

Version 2 posted 17 October 2023

264

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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

213

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Theoretical and Computational Chemistry

An Efficient RI-MP2 Algorithm for Distributed Many-GPU Architectures

Calum Snowdon, Giuseppe Maria Junior Barca

Version 2 posted 19 September 2024

85

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