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Matthias Degroote

boehringer ingelheim

15H-index
64Paper Count
2.5KCitation Count
Published Papers 20
Publication Date
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Improving the Stability and Transferability of Effective ADMET Models by Adding Quantum Mechanical Descriptors
err2026-02-01
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PREAI
errBose, Ashmita; Anselmetti, Gian-Luca R.; Degroote, Matthias; Moll, Nikolaj; Santagati, Raffaele; Streif, Michael; Weskamp, Nils; Tkatchenko, Alexandre
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Improving the Runtime of Quantum Phase Estimation for Chemistry through Basis Set Optimization
err2025-11-01
err0
PREAI
errOllitrault, Pauline J.; Gonthier, Jerome F.; Rocca, Dario; Anselmetti, Gian-Luca; Degroote, Matthias; Moll, Nikolaj; Santagati, Raffaele; Streif, Michael
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Reducing the Runtime of Fault-Tolerant Quantum Simulations in Chemistry through Symmetry-Compressed Double Factorization
err2024-05-24
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errOAAI
errRocca, Dario; Cortes, Cristian L.; Gonthier, JeromeF.; Ollitrault, Pauline J.; Parrish, Robert M.; Anselmetti, Gian-Luca; Degroote, Matthias; Moll, Nikolaj; Santagati, Raffaele; Streif, Michael
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Estimation of Electrostatic Interaction Energies on a Trapped-Ion Quantum Computer
err2024-03-26
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errOAAI
errOllitrault, Pauline J.; Loipersberger, Matthias; Parrish, Robert M.; Erhard, Alexander; Maier, Christine; Sommer, Christian; Ulmanis, Juris; Monz, Thomas; Gogolin, Christian; Tautermann, Christofer S.; Anselmetti, Gian-Luca R.; Degroote, Matthias; Moll, Nikolaj; Santagati, Raffaele; Streif, Michael
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Improved Precision Scaling for Simulating Coupled Quantum-Classical Dynamics
err2024-03-12
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errOAAI
errSimon, Sophia; Santagati, Raffaele; Degroote, Matthias; Moll, Nikolaj; Streif, Michael; Wiebe, Nathan
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Fault-Tolerant Quantum Algorithm for Symmetry-Adapted Perturbation Theory
err2024-03-04
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errOAAI
errCortes, Cristian L.; Loipersberger, Matthias; Parrish, Robert M.; Morley-Short, Sam; Pol, William; Sim, Sukin; Steudtner, Mark; Tautermann, Christofer S.; Degroote, Matthias; Moll, Nikolaj; Santagati, Raffaele; Streif, Michael
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Drug design on quantum computers
err2024-03-04
err18
PREAI
errSantagati, Raffaele; Aspuru-Guzik, Alan; Babbush, Ryan; Degroote, Matthias; Gonzalez, Leticia; Kyoseva, Elica; Moll, Nikolaj; Oppel, Markus; Parrish, Robert M.; Rubin, Nicholas C.; Streif, Michael; Tautermann, Christofer S.; Weiss, Horst; Wiebe, Nathan; Utschig-Utschig, Clemens
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Classical and quantum trial wave functions in auxiliary-field quantum Monte Carlo applied to oxygen allotropes and a CuBr2 model system
err2023-07-31
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PREAI
errAmsler, Maximilian; Deglmann, Peter; Degroote, Matthias; Kaicher, Michael P.; Kiser, Matthew; Kuehn, Michael; Kumar, Chandan; Maier, Andreas; Samsonidze, Georgy; Schroeder, Anna; Streif, Michael; Vodola, Davide; Wever, Christopher
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Accurate non-covalent interaction energies on noisy intermediate-scale quantum computers via second-order symmetry-adapted perturbation theory
err2023-01-01
err7
errOAAI
errLoipersberger, Matthias; Malone, Fionn D.; Welden, Alicia R.; Parrish, Robert M.; Fox, Thomas; Degroote, Matthias; Kyoseva, Elica; Moll, Nikolaj; Santagati, Raffaele; Streif, Michael
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Efficient quantum computation of molecular forces and other energy gradients
err2022-12-26
err25
errOAAI
errO'Brien, Thomas E.; Streif, Michael; Rubin, Nicholas C.; Santagati, Raffaele; Su, Yuan; Huggins, William J.; Goings, Joshua J.; Moll, Nikolaj; Kyoseva, Elica; Degroote, Matthias; Tautermann, Christofer S.; Lee, Joonho; Berry, Dominic W.; Wiebe, Nathan; Babbush, Ryan
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Reliably assessing the electronic structure of cytochrome P450 on today's classical computers and tomorrow's quantum computers
err2022-09-12
err42
errOAAI
errGoings, Joshua J.; White, Alec; Lee, Joonho; Tautermann, Christofer S.; Degroote, Matthias; Gidney, Craig; Shiozaki, Toru; Babbush, Ryan; Rubin, Nicholas C.
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Towards the simulation of large scale protein-ligand interactions on NISQ-era quantum computers
err2022-01-01
err18
errOAAI
errMalone, Fionn D.; Parrish, Robert M.; Welden, Alicia R.; Fox, Thomas; Degroote, Matthias; Kyoseva, Elica; Moll, Nikolaj; Santagati, Raffaele; Streif, Michael
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Mutual information-assisted adaptive variational quantum eigensolver
err2021-08-02
err34
errOAAI
errZhang, Zi-Jian; Kyaw, Thi Ha; Kottmann, Jakob S.; Degroote, Matthias; Aspuru-Guzik, Alan
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An artificial spiking quantum neuron
err2021-04-12
err18
errOAAI
errKristensen, Lasse Bjorn; Degroote, Matthias; Wittek, Peter; Aspuru-Guzik, Alan; Zinner, Nikolaj T.
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A molecular computing approach to solving optimization problems via programmable microdroplet arrays
errMATTER
IF17.5
err2021-04-01
err11
errOAAI
errGuo, Si Yue; Friederich, Pascal; Cao, Yudong; Wu, Tony C.; Forman, Christopher J.; Mendoza, Douglas; Degroote, Matthias; Cavell, Andrew; Krasecki, Veronica; Hickman, Riley J.; Sharma, Abhishek; Cronin, Leroy; Gianneschi, Nathan; Goldsmith, Randall H.; Aspuru-Guzik, Alan
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TEQUILA: a platform for rapid development of quantum algorithms
err2021-03-09
err53
errOAAI
errKottmann, Jakob S.; Alperin-Lea, Sumner; Tamayo-Mendoza, Teresa; Cervera-Lierta, Alba; Lavigne, Cyrille; Yen, Tzu-Ching; Verteletskyi, Vladyslav; Schleich, Philipp; Anand, Abhinav; Degroote, Matthias; Chaney, Skylar; Kesibi, Maha; Curnow, Naomi Grace; Solo, Brandon; Tsilimigkounakis, Georgios; Zendejas-Morales, Claudia; Izmaylov, Artur F.; Aspuru-Guzik, Alan
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Merging symmetry projection methods with coupled cluster theory: Lessons from the Lipkin model Hamiltonian
err2017-02-07
err35
errOAAI
errWahlen-Strothman, Jacob M.; Henderson, Thomas M.; Hermes, Matthew R.; Degroote, Matthias; Qiu, Yiheng; Zhao, Jinmo; Dukelsky, Jorge; Scuseria, Gustavo E.
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Faddeev Random Phase Approximation for molecules
err2011-09-01
err1
errOAAI
errDegroote, Matthias; Van Neck, Dimitri; Barbieri, Carlo
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