L. Volkmer, L. Medrano Sandonas*, P. Grimm, J. K. Hufenbach, G. Cuniberti. "On-the-Fly Machine Learning of Interatomic Potentials for Elastic Property Modeling in Al-Mg-Zr Solid Solutions". Acta Materialia, 305, 121844
2025
M. Hilfiker, L. Medrano Sandonas, A. Tkatchenko, O. Engkvist, M. Klähn. "Machine-Learned Electrostatic Potentials for Accurate Hydration Free Energy Calculations". ArXiv, arXiv:2512.13579
A. Hinostroza Caldas, A. Kokorin, A. Tkatchenko, L. Medrano Sandonas*. "Assessing the performance of quantum-mechanical descriptors in physicochemical and biological property prediction". ChemRxiv, 10.26434/chemrxiv-2025-hj4dc
L. Medrano Sandonas*, M. Puleva, R. Parra, M. Stoehr, G. Cuniberti, A. Tkatchenko. "Advancing density functional tight-binding for large organic molecules through equivariant neural networks". ChemRxiv, 10.26434/chemrxiv-2025-z3mhh
M. Puleva, L. Medrano Sandonas*, B. D. Lőrincz, J. Charry, D. M. Rogers, P. R. Nagy, A. Tkatchenko. "Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions". Nat. Commun. 16, 8583
A. Kabylda, J. T. Frank, S. S. Dou, A. Khabibrakhmanov, L. Medrano Sandonas, O. T. Unke, S. Chmiela, K.-R. Müller, A. Tkatchenko. "Molecular simulations with a pretrained neural network and universal pairwise force fields". J. Am. Chem. Soc. 147, 37, 33723–33734
A. B. Poma, A. Hinostroza Caldas, L. Cofas-Vargas, M. Jones, A. L. Ferguson, L. Medrano Sandonas*. "Recent advances in machine learning and coarse-grained potentials for biomolecular simulations and their applications". Biophys. J.
F. Ravera, L. Medrano Sandonas, R. Gutierrez, M. Graziano, G. Cuniberti. "Are nonequilibrium effects relevant for chiral molecule discrimination?". J. Chem. Phys. 163, 014702
L. Chen, L. Medrano Sandonas*, P. Traber, A. Dianat, N. Tverdokhleb, M. Hurevich, S. Yitzchaik, R. Gutierrez, A. Croy, G. Cuniberti. "MORE-Q, Dataset for molecular olfactorial receptor engineering by quantum mechanics". Sci. Data 12, 324
2024
U. Rashid, L. Medrano Sandonas, E. Chatir, Z. Ziani, PA Sreelakshmi, S. Cobo, R. Gutierrez, G. Cuniberti, V. Kaliginedi. "Mapping the extended ground state reactivity landscape of a photo switchable molecule at a single molecular level". J. Am. Chem. Soc. 147, 830-840
L. Medrano Sandonas*, D.V. Rompaey, A. Fallani, M. Hilfiker, D. Hahn, L. Perez-Benito, J. Verhoeven, G. Tresadern, J.K. Wegner, H. Ceulemans, A. Tkatchenko. "Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules". Sci. Data 11, 742
A. Fallani, L. Medrano Sandonas*, A. Tkatchenko. "Inverse mapping of quantum properties to structures for chemical space of small organic molecules". Nat. Commun. 15, 6061
O. Unke, M. Stöhr, S. Ganscha, T. Unterthiner, H. Maennel, S. Kashubin, D. Ahlin, M. Gastegger, L. Medrano Sandonas, J.T. Berryman, A. Tkatchenko, K.-R. Müller. "Biomolecular dynamics with machine-learned quantum-mechanical force fields trained on diverse chemical fragments". Sci. Adv. 10, eadn4397
2023
M. Ditte, M. Barborini, L. Medrano Sandonas, A. Tkatchenko. "Molecules in environments: towards systematic quantum embedding of electrons and Drude oscillations". Phys. Rev. Lett. 131, 228001
J. Cremer, L. Medrano Sandonas*, A. Tkatchenko, D.-A. Clevert, G. de Fabritiis. "Equivariant graph neural networks for toxicity predictions". Chem. Res. Toxicol. 36, 10
L. Medrano Sandonas*, J. Hoja, B. G. Ernst, A. Vazquez-Mayagoitia, R. A. DiStasio Jr., A. Tkatchenko. "Freedom of design in chemical compound space: towards rational in silico design of molecules with targeted quantum-mechanical properties". Chem. Sci. 14, 39
S. Góger, L. Medrano Sandonas, C. Müller, A. Tkatchenko. "Data-driven tailoring of molecular dipole polarizability and frontier orbital energies in chemical compound space". Phys. Chem. Chem. Phys. 25, 22211
A. Rodríguez Méndez, A. Dianat, L. Medrano Sandonas, R. Gutierrez, G. Cuniberti. "Tuning the electronic and magnetic properties of phosphorene by vacancies and adatoms". J. Phys. Chem. C 127, 13157
U. Rashid, E. Chatir, L. Medrano Sandonas, P.A. Sreelakshmi, A. Dianat, R. Gutierrez, G. Cuniberti, S. Cobo, V. Kaliginedi. "Dithienylethene-based single molecular photothermal linear actuator". Angew. Chem. Int. Edit. 62, e202218767
2022
A. Rodríguez Méndez, L. Medrano Sandonas, A. Dianat, R. Gutierrez, G. Cuniberti. "Electronic and thermal signatures of phosphorene grain boundaries under uniaxial strain". Phys. Rev. Mater. 6, 114003
2021
A. Rodríguez Méndez, L. Medrano Sandonas, A. Dianat, R. Gutierrez, G. Cuniberti. "An atomistic study of thermoelectrics signatures of CNT peapods". J. Phys. Chem. C 125, 13721
L. Medrano Sandonas*, A. Rodríguez Méndez, R. Gutierrez, V. Mujica, G. Cuniberti. "Nanoscale phononic analog of the Ranque-Hilsch vortex tube". Phys. Rev. Appl. 15, 034008
J. Hoja, L. Medrano Sandonas, B. G. Ernst, A. Vazquez-Mayagoitia, R. A. DiStasio Jr., A. Tkatchenko. "QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules". Sci. Data 8, 1
2020
M. Stöhr, L. Medrano Sandonas, A. Tkatchenko. "Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural Networks". J. Phys. Chem. Lett. 11, 6835
2019
L. Medrano Sandonas, R. Gutierrez, A. Pecchia, A. Croy, G. Cuniberti. "Quantum Phonon Transport in Nanomaterials: Combining Atomistic with Non-Equilibrium Green’s Function Techniques" Entropy 21, 735
A. Santana-Bonilla, L. Medrano Sandonas, R. Gutierrez, G. Cuniberti. "Exploring the write-in process in molecular quantum cellular automata: a combined modelingand first-principle approach". J. Phys.: Condens. Matter 31, 405502
H. Sevinçli, S. Roche, G. Cuniberti, M. Brandbyge, R. Gutierrez, L. Medrano Sandonas. "Green function, quasi-classical Langevin and Kubo–Greenwood methods in quantum thermal transport". J. Phys.: Condens. Matter 31, 273003
M. Saiz-Bretín, L. Medrano Sandonas, R. Gutierrez, G. Cuniberti, F. Domínguez-Adame. "Green function, quasi-classical Langevin and Kubo-Greenwood methods in quantum thermal transport". Phys. Rev. B 99, 165428
L. Medrano Sandonas, A. Rodríguez Méndez, R. Gutierrez, J. M. Ugalde, V. Mujica, G. Cuniberti. "Selective transmission of phonons in molecular junctions with nanoscopic thermal baths". J. Phys. Chem. C 123, 9680
E. Mervinetsky, I. Alshanski, S. Lenfant, D. Guerin, L. Medrano Sandonas, A. Dianat, R. Gutierrez, G. Cuniberti, M. Hurevich, S. Yitzchaik, D. Vuillaume. "Electron transport through self-assembled monolayers of tripeptides". J. Phys. Chem. C 123, 9600
D. Martinez Gutierrez, A. Di Pierro, A. Pecchia, L. Medrano Sandonas, R. Gutierrez, M. Bernal, B. Mortazavi, G. Cuniberti, G. Saracco, A. Fina. "Thermal bridging of graphene nanosheets via covalent molecular junctions: A non-equilibrium Green’s functions-density functional tight-binding study". Nano Research 12, 791
L. Medrano Sandonas*, G. Cuba-Supanta, R. Gutierrez, C. V. Landauro, J. Rojas-Tapia, G. Cuniberti. "Dopping engineering of thermoelectric transport in BNC heteronanotubes". Phys. Chem. Chem. Phys. 21, 1904
2018
T. Zhang, Z. Liao, L. Medrano Sandonas, A. Dianat, X. Liu, P. Xiao, I. Amin, R. Gutierrez, T. Chen, E. Zschech, G. Cuniberti, R. Jordan. "Polymerization driven monomer passage through monolayer chemical vapour deposition graphene". Nat. Commun. 9, 4051
L. Medrano Sandonas, A. Croy, R. Gutierrez, G. Cuniberti. "Atomistic framework for time-dependent thermal transport". J. Phys. Chem. C 122, 21062
L. Medrano Sandonas, H. Sevinçli, R. Gutierrez, G. Cuniberti. "First‐principle‐based phonon transport properties of nanoscale graphene grain boundaries". Adv. Sci. 5, 1700365
2017
A. Gankin, R. Sfez, E. Mervinetsky, J. Buchwald, A. Dianat, L. Medrano Sandonas, R. Gutierrez, G. Cuniberti, S. Yitzchaik. "Molecular and ionic dipole effects on the electronic properties of Si-/SiO2-grafted alkylamine monolayers". ACS Appl. Mater. Interfaces 9, 44873
L. Medrano Sandonas*, G. Cuba-Supanta, R. Gutierrez, A. Dianat, C. V. Landauro, G. Cuniberti. "Enhancement of thermal transport properties of asymmetric graphene/hBN nanoribbon heterojunctions by substrate engineering". Carbon 124, 642
E. Mervinetsky, I. Alshanski, Y. Hamo, L. Medrano Sandonas, A. Dianat, J. Buchwald, R. Gutierrez, G. Cuniberti, M. Hurevich, S. Yitzchaik. "Copper induced conformational changes of tripeptide monolayer based impedimetric biosensor". Sci. Rep. 7, 9498
L. Medrano Sandonas*, C. V. Landauro. "Disorder-induced metal-insulator transition in cooled silver and copper nanoparticles: A statistical study". Chem. Phys. Lett. 681, 22
Z. Liao, L. Medrano Sandonas, T. Zhang, M. Gall, A. Dianat, R. Gutierrez, U. Mühle, J. Gluch, R. Jordan, G. Cuniberti, E. Zschech. "In-situ stretching patterned graphene nanoribbons in the transmission electron microscope". Sci. Rep. 7, 211
L. Medrano Sandonas, R. Gutierrez, A. Pecchia, G. Seifert, G. Cuniberti. "Tuning quantum electron and phonon transport in two-dimensional materials by strain engineering: a Green's function based study". Phys. Chem. Chem. Phys. 19, 1487
2016
L. Medrano Sandonas, D. Teich, R. Gutierrez, T. Lorenz, A. Pecchia, G. Seifert, G. Cuniberti. "Anisotropic thermoelectric response in two-dimensional puckered structures". J. Phys. Chem. C 120, 18841
2015
L. Medrano Sandonas, R. Gutierrez, A. Dianat, G. Cuniberti. "Engineering thermal rectification in MoS2 nanoribbons: a non-equilibrium molecular dynamics study". RSC Advances 5, 54345
L. Medrano Sandonas, R. Gutierrez, A. Pecchia, A. Dianat, G. Cuniberti. "Thermoelectric properties of functionalized graphene grain boundaries". J. Self-Ass. Mol. Electron. (SAME), 3, 1
2014
L. Medrano Sandonas*, C.V. Landauro, J. Rojas-Tapia. "Implementation of an alternative method to determine the critical cooling rate: Application in silver and copper nanoparticles". Chem. Phys. Lett. 612, 273
A.S. Bonilla, R. Gutierrez, L. Medrano Sandonas, D. Nozaki, A.P. Bramanti, G. Cuniberti. "Structural distortions in molecular-based quantum cellular automata: a minimal model based study". Phys. Chem. Chem. Phys. 16, 17777
J. Torres, L. Medrano Sandonas*, C.V. Landauro, J. Rojas. "Determination of the threshold of nanoparticle behavior: structural and electronic properties study of nano-sized copper". Physica B 436, 74
2013
L. Medrano Sandonas*, C.V. Landauro. "Influence of chemical disorder on the electronic level spacing distribution of the Ag5083 nanoparticle: A tight-binding study". Physica B 412, 122