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6 results in Authors: Massimiliano Lupo Pasini

Chemical Engineering and Industrial Chemistry

Computational Workflow for Accelerated Molecular Design Using Quantum Chemical Simulations and Deep Learning Models

Andrew Blanchard, Pei Zhang, Debsindhu Bhowmik, Kshitij Mehta, John Gounley, Samuel Temple Reeve, Stephan Irle, Massimiliano Lupo Pasini

Version 2 posted 17 August 2022

450

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Materials Science

Graph neural networks predict energetic and mechanical properties for models of solid solution metal alloy phases

Massimiliano Lupo Pasini, GS Jung, Stephan Irle

Version 2 posted 25 October 2022

302

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Organic Chemistry

Two excited-state datasets for quantum chemical UV-vis spectra of organic molecules

Massimiliano Lupo Pasini, Kshitij Mehta, Pilsun Yoo, Stephan Irle

Version 3 posted 25 July 2023

479

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Materials Science

Transferable prediction of formation energy across lattices of increasing size

Massimiliano Lupo Pasini, Mariia Karabin, Markus Eisenbach

Version 3 posted 12 April 2024

155

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Materials Science

DFT calculations for solid solution niobium-tantalum-vanadium alloys with body-centered-cubic structures

Massimiliano Lupo Pasini, German Samolyuk, Markus Eisenbach, Jong Youl Choi, Junqi Yin, Ying Yang

Version 1 posted 07 February 2024

78

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Theoretical and Computational Chemistry

Invariant Features for Accurate Predictions of Quantum Chemical UV-vis Spectra of Organic Molecules

Justin Baker, Massimiliano Lupo Pasini, Cory Hauck

Version 1 posted 09 November 2023

145

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