Leonardo Medrano Sandonas
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QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules
J Hoja, LM Sandonas, BG Ernst, A Vazquez-Mayagoitia, RA DiStasio Jr, ...
Scientific Data 8 (1), 1-11, 2021
Anisotropic Thermoelectric Response in Two-Dimensional Puckered Structures
L Medrano Sandonas, D Teich, R Gutierrez, T Lorenz, A Pecchia, ...
The Journal of Physical Chemistry C 120 (33), 18841-18849, 2016
Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural Networks
M Stöhr, L Medrano Sandonas, A Tkatchenko
The Journal of Physical Chemistry Letters 11 (16), 6835-6843, 2020
Enhancement of thermal transport properties of asymmetric Graphene/hBN nanoribbon heterojunctions by substrate engineering
LM Sandonas, G Cuba-Supanta, R Gutierrez, A Dianat, CV Landauro, ...
Carbon 124, 642-650, 2017
In-situ stretching patterned graphene nanoribbons in the transmission electron microscope
Z Liao, L Medrano Sandonas, T Zhang, M Gall, A Dianat, R Gutierrez, ...
Scientific reports 7 (1), 211, 2017
Thermal bridging of graphene nanosheets via covalent molecular junctions: A non-equilibrium Green’s functions–density functional tight-binding study
DM Gutierrez, A Di Pierro, A Pecchia, LM Sandonas, R Gutierrez, ...
Nano Research, 1-9, 2019
Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations
OT Unke, M Stöhr, S Ganscha, T Unterthiner, H Maennel, S Kashubin, ...
arXiv preprint arXiv:2205.08306, 2022
First‐Principle‐Based Phonon Transport Properties of Nanoscale Graphene Grain Boundaries
LM Sandonas, H Sevinçli, R Gutierrez, G Cuniberti
Advanced Science 5 (2), 1700365, 2018
Tuning quantum electron and phonon transport in two-dimensional materials by strain engineering: a Green's function based study
LM Sandonas, R Gutierrez, A Pecchia, G Seifert, G Cuniberti
Physical Chemistry Chemical Physics 19 (2), 1487-1495, 2017
Engineering thermal rectification in MoS 2 nanoribbons: a non-equilibrium molecular dynamics study
LM Sandonas, R Gutierrez, A Dianat, G Cuniberti
RSC Advances 5 (67), 54345-54351, 2015
Polymerization driven monomer passage through monolayer chemical vapour deposition graphene
T Zhang, Z Liao, LM Sandonas, A Dianat, X Liu, P Xiao, I Amin, ...
Nature communications 9 (1), 4051, 2018
Equivariant Graph Neural Networks for Toxicity Prediction
J Cremer, L Medrano Sandonas, A Tkatchenko, DA Clevert, G De Fabritiis
Chemical Research in Toxicology 36 (10), 1561-1573, 2023
Copper induced conformational changes of tripeptide monolayer based impedimetric biosensor
E Mervinetsky, I Alshanski, Y Hamo, LM Sandonas, A Dianat, J Buchwald, ...
Scientific Reports 7 (1), 9498, 2017
Green function, quasi-classical Langevin and Kubo–Greenwood methods in quantum thermal transport
H Sevinçli, S Roche, G Cuniberti, M Brandbyge, R Gutiérrez, ...
Journal of Physics: Condensed Matter 31 (27), 273003, 2019
Thermoelectric Properties of Functionalized Graphene Grain Boundaries
LM Sandonas, R Gutierrez, A Pecchia, A Dianat, G Cuniberti
Journal of Self-Assembly and Molecular Electronics 3, 1-20, 2015
Quantum Phonon Transport in Nanomaterials: Combining Atomistic with Non-Equilibrium Green’s Function Techniques
L Medrano Sandonas, R Gutierrez, A Pecchia, A Croy, G Cuniberti
Entropy 21 (8), 735, 2019
Electron transport through self-assembled monolayers of tripeptides
E Mervinetsky, I Alshanski, S Lenfant, D Guerin, L Medrano Sandonas, ...
The Journal of Physical Chemistry C 123 (14), 9600-9608, 2019
Molecular and Ionic Dipole Effects on the Electronic Properties of Si-/SiO2-Grafted Alkylamine Monolayers
A Gankin, R Sfez, E Mervinetsky, J Buchwald, A Dianat, ...
ACS applied materials & interfaces 9 (51), 44873-44879, 2017
Determination of the threshold of nanoparticle behavior: structural and electronic properties study of nano-sized copper
JJ Torres-Vega, LR Medrano, CV Landauro, J Rojas-Tapia
Physica B: Condensed Matter 436, 74-79, 2014
Doping engineering of thermoelectric transport in BNC heteronanotubes
LM Sandonas, G Cuba-Supanta, R Gutierrez, CV Landauro, ...
Physical Chemistry Chemical Physics 21 (4), 1904-1911, 2019
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