| 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 | 123 | 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 | 101 | 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 | 99 | 2020 |
| Biomolecular dynamics with machine-learned quantum-mechanical force fields trained on diverse chemical fragments OT Unke, M Stöhr, S Ganscha, T Unterthiner, H Maennel, S Kashubin, ... Science Advances 10 (14), eadn4397, 2024 | 62* | 2024 |
| 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 | 43 | 2017 |
| 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 | 40 | 2017 |
| 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 | 38 | 2023 |
| 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 | 36* | 2019 |
| 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 | 28 | 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 | 27 | 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 | 27 | 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 | 25 | 2018 |
| 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 | 24 | 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 | 23 | 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 | 20 | 2015 |
| 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 | 18 | 2017 |
| 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 | 17 | 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 | 17 | 2019 |
| Dithienylethene‐Based Single Molecular Photothermal Linear Actuator U Rashid, E Chatir, L Medrano Sandonas, PA Sreelakshmi, A Dianat, ... Angewandte Chemie 135 (16), e202218767, 2023 | 14 | 2023 |
| 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 | 14 | 2014 |
Rafael GutierrezTU DresdenVerified email at nano.tu-dresden.de