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Leonardo Medrano Sandonas

max bergmann center and institute for materials science

17H-index
87Paper Count
939Citation Count
Published Papers 26
Publication Date
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Towards the design of artificial sensing materials via quantum-informed explainable AI
errJournal of Cheminformatics
IF5.7
err2026-05-29
err0
errOAAI
errLi Chen; Leonardo Medrano Sandonas; Shirong Huang; Alexander Croy; Gianaurelio Cuniberti
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Machine-Learned Electrostatic Potentials for Accurate Hydration Free Energy Calculations
errJournal of Chemical Theory and Computation
IF5.5
err2026-04-20
err0
errOAAI
errMathias Hilfiker; Leonardo Medrano Sandonas; Alexandre Tkatchenko; Ola Engkvist; Marco Klähn
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Advancing density functional tight-binding method for large organic molecules through equivariant neural networks
errphys. chem. chem. phys.
IF0
err2026-01-31
err0
errOAAI
errLeonardo Medrano Sandonas; Mirela Puleva; Zekiye Erarslan; Ricardo Parra Payano; Martin Stöhr; Gianaurelio Cuniberti; Alexandre Tkatchenko
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Assessing the performance of quantum-mechanical descriptors in physicochemical and biological property prediction
errDigital Discovery
IF5.6
err2026-01-20
err0
errOAAI
errAlejandra Hinostroza; Artem Kokorin; Alexandre Tkatchenko; Leonardo Medrano Sandonas
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On-the-fly machine learning of interatomic potentials for elastic property modeling in Al–Mg–Zr solid solutions
errActa Materialia
IF9.3
err2025-12-18
err0
errOAAI
errLukas Volkmer; Leonardo Medrano Sandonas; Philip Grimm; Julia Kristin Hufenbach; Gianaurelio Cuniberti
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Recent advances in machine learning and coarse-grained potentials for biomolecular simulations
errBiophysical Journal
IF3.1
err2025-06-20
err0
errOAAI
errAdolfo B. Poma; Alejandra Hinostroza Caldas; Luis F. Cofas-Vargas; Michael S. Jones; Andrew L. Ferguson; Leonardo Medrano Sandonas
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MORE-Q, a dataset for molecular olfactorial receptor engineering by quantum mechanics
errSCIENTIFIC DATA
IF6.9
err2025-02-22
err0
errOAAI
errChen, Li; Sandonas, Leonardo Medrano; Traber, Philipp; Hurevich, Mattan; Yitzchaik, Shlomo; Croy, Alexander; Cuniberti, Gianaurelio
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Mapping the Extended Ground State Reactivity Landscape of a Photoswitchable Molecule at a Single Molecular Level
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2024-12-16
err0
PREAI
errRashid, Umar; Sandonas, Leonardo Medrano; Chatir, Elarbi; Ziani, Zakaria; Sreelakshmi, P. A.; Cobo, Saioa; Gutierrez, Rafael; Cuniberti, Gianaurelio; Kaliginedi, Veerabhadrarao
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Inverse mapping of quantum properties to structures for chemical space of small organic molecules
errNATURE COMMUNICATIONS
IF15.7
err2024-07-18
err3
errOAAI
errFallani, Alessio; Sandonas, Leonardo Medrano; Tkatchenko, Alexandre
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Biomolecular dynamics with machine-learned quantum-mechanical force fields trained on diverse chemical fragments
errSCIENCE ADVANCES
IF12.5
err2024-04-05
err10
errOAAI
errUnke, Oliver T.; Stoehr, Martin; Ganscha, Stefan; Unterthiner, Thomas; Maennel, Hartmut; Kashubin, Sergii; Ahlin, Daniel; Gastegger, Michael; Medrano Sandonas, Leonardo; Berryman, Joshua T.; Tkatchenko, Alexandre; Mueller, Klaus-Robert
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Equivariant Graph Neural Networks for Toxicity Prediction
errCHEMICAL RESEARCH IN TOXICOLOGY
IF3.8
err2023-09-10
err26
errOAAI
errCremer, Julian; Medrano Sandonas, Leonardo; Tkatchenko, Alexandre; Clevert, Djork-Arne; De Fabritiis, Gianni
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Functionalization-Induced Local Magnetization in Black Phosphorene
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2023-07-05
err0
PREAI
errMendez, Alvaro Rodriguez; Dianat, Arezoo; Sandonas, Leonardo Medrano; Gutierrez, Rafael; Cuniberti, Gianaurelio
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Dithienylethene-Based Single Molecular Photothermal Linear Actuator
errANGEWANDTE CHEMIE-INTERNATIONAL EDITION
IF16.9
err2023-03-06
err11
PREAI
errRashid, Umar; Chatir, Elarbi; Sandonas, Leonardo Medrano; Sreelakshmi, P. A.; Dianat, Arezoo; Gutierrez, Rafael; Cuniberti, Gianaurelio; Cobo, Saioa; Kaliginedi, Veerabhadrarao
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Freedom of design in chemical compound space: towards rational in silico design of molecules with targeted quantum-mechanical properties
errCHEMICAL SCIENCE
IF7.4
err2023-01-01
err5
errOAAI
errSandonas, Leonardo Medrano; Hoja, Johannes; Ernst, Brian G.; Vazquez-Mayagoitia, Alvaro; Distasio, Robert A.; Tkatchenko, Alexandre
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Electronic and thermal signatures of phosphorene grain boundaries under uniaxial strain
errPHYSICAL REVIEW MATERIALS
IF3.4
err2022-11-17
err4
PREAI
errMendez, Alvaro Rodriguez; Sandonas, Leonardo Medrano; Dianat, Arezoo; Gutierrez, Rafael; Cuniberti, Gianaurelio
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An Atomistic Study of the Thermoelectric Signatures of CNT Peapods
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2021-06-18
err5
PREAI
errMendez, Alvaro Rodriguez; Sandonas, Leonardo Medrano; Dianat, Arezoo; Gutierrez, Rafael; Cuniberti, Gianaurelio
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Impact of device geometry on electron and phonon transport in graphene nanorings
errPHYSICAL REVIEW B
IF3.7
err2019-04-26
err7
errOAAI
errSaiz-Bretin, M.; Sandonas, L. Medrano; Gutierrez, R.; Cuniberti, G.; Dominguez-Adame, F.
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Selective Transmission of Phonons in Molecular Junctions with Nanoscopic Thermal Baths
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2019-03-26
err9
PREAI
errSandonas, Leonardo Medrano; Mendez, Alvaro Rodriguez; Gutierrez, Rafael; Ugalde, Jesus M.; Mujica, Vladimir; Cuniberti, Gianaurelio
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Electron Transport through Self-Assembled Monolayers of Tripeptides
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2019-03-20
err15
errOAAI
errMervinetsky, Evgeniy; Alshanski, Israel; Lenfant, Stephane; Guerin, David; Sandonas, Leonardo Medrano; Dianat, Arezoo; Gutierrez, Rafael; Cuniberti, Gianaurelio; Hurevich, Mattan; Yitzchaik, Shlomo; Vuillaume, Dominique
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Polymerization driven monomer passage through monolayer chemical vapour deposition graphene
errNATURE COMMUNICATIONS
IF15.7
err2018-10-03
err22
errOAAI
errZhang, Tao; Liao, Zhongquan; Sandonas, Leonardo Medrano; Dianat, Arezoo; Liu, Xiaoling; Xiao, Peng; Amin, Ihsan; Gutierrez, Rafael; Chen, Tao; Zschech, Ehrenfried; Cuniberti, Gianaurelio; Jordan, Rainer
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Research Directions

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Co-authors
Cooperation Journals
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陈涛 (Tao Chen)
H-index: 107 · Papers: 1.4K
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Gotthard Seifert
H-index: 91 · Papers: 692
A
Alexandre Tkatchenko
H-index: 82 · Papers: 512
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Gianaurelio Cuniberti
H-index: 79 · Papers: 1.3K
L
Li Chen
H-index: 67 · Papers: 758
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