| Phase diagram of silicon from atomistic simulations M Kaczmarski, ON Bedoya-Martinez, ER Hernández Physical review letters 94 (9), 095701, 2005 | 68 | 2005 |
| Computation of the thermal conductivity using methods based on classical and quantum molecular dynamics ON Bedoya-Martínez, JL Barrat, D Rodney Physical Review B 89 (1), 014303, 2014 | 59 | 2014 |
| DFT-Assisted Polymorph Identification from Lattice Raman Fingerprinting NB Martínez, B Schrode, AOF Jones, T Salzillo, C Ruzié, N Demitri, ... J. Phys. Chem. Lett. 8, 3690–3695, 2017 | 46 | 2017 |
| Activation entropies for diffusion in cubic silicon carbide from first principles ON Bedoya-Martínez, G Roma Physical Review B 82 (13), 134115, 2010 | 33 | 2010 |
| Toward a reliable description of the lattice vibrations in organic molecular crystals: the impact of van der Waals interactions N Bedoya-Martínez, A Giunchi, T Salzillo, E Venuti, RG Della Valle, ... Journal of chemical theory and computation 14 (8), 4380-4390, 2018 | 28 | 2018 |
| Structural, spectroscopic, and computational characterization of the concomitant polymorphs of the natural semiconductor indigo T Salzillo, S d’Agostino, A Rivalta, A Giunchi, A Brillante, RG Della Valle, ... The Journal of Physical Chemistry C 122 (32), 18422-18431, 2018 | 25 | 2018 |
| Indexing of grazing-incidence X-ray diffraction patterns: the case of fibre-textured thin films J Simbrunner, C Simbrunner, B Schrode, C Röthel, N Bedoya-Martinez, ... Acta Crystallographica Section A: Foundations and Advances 74 (4), 373-387, 2018 | 25 | 2018 |
| Understanding phonon properties in isoreticular metal-organic frameworks from first principles T Kamencek, N Bedoya-Martínez, E Zojer Physical Review Materials 3 (11), 116003, 2019 | 23 | 2019 |
| Evaluating computational shortcuts in supercell-based phonon calculations of molecular crystals: the instructive case of naphthalene T Kamencek, S Wieser, H Kojima, N Bedoya-Martínez, JP Dürholt, ... Journal of Chemical Theory and Computation 16 (4), 2716-2735, 2020 | 21 | 2020 |
| An alternative strategy to polymorph recognition at work: the emblematic case of coronene T Salzillo, A Giunchi, M Masino, N Bedoya-Martı́nez, RG Della Valle, ... Crystal Growth & Design 18 (9), 4869-4873, 2018 | 20 | 2018 |
| From thermoelectric bulk to nanomaterials: Current progress for Bi2Te3 and CoSb3 N Peranio, O Eibl, S Bäßler, K Nielsch, B Klobes, RP Hermann, M Daniel, ... physica status solidi (a) 213 (3), 739-749, 2016 | 20 | 2016 |
| Solution of an elusive pigment crystal structure from a thin film: a combined X-ray diffraction and computational study AWRR Andrew O. F. Jones, Christian Röthel, Roman Lassnig, O. N. Bedoya ... CrystEngComm 19, 1902-1911, 2017 | 17 | 2017 |
| Melting temperature of fcc metals using empirical potentials ON Bedoya-Martínez, M Kaczmarski, ER Hernández Journal of Physics: Condensed Matter 18 (34), 8049, 2006 | 17 | 2006 |
| Identifying the bottleneck for heat transport in metal–organic frameworks S Wieser, T Kamencek, JP Dürholt, R Schmid, N Bedoya‐Martínez, ... Advanced Theory and Simulations 4 (1), 2000211, 2021 | 16 | 2021 |
| Influence of point defects on the phonon thermal conductivity and phonon density of states of Bi2Te3 ON Bedoya‐Martínez, A Hashibon, C Elsässer physica status solidi (a) 213 (3), 684-693, 2016 | 13 | 2016 |
| Substrate‐Induced Phase of a Benzothiophene Derivative Detected by Mid‐Infrared and Lattice Phonon Raman Spectroscopy B Schrode, AOF Jones, R Resel, N Bedoya, R Schennach, YH Geerts, ... ChemPhysChem 19 (8), 993-1000, 2018 | 11 | 2018 |
| Stoichiometric defects in silicon carbide T Liao, ON Bedoya-Martínez, G Roma The Journal of Physical Chemistry C 114 (51), 22691-22696, 2010 | 11 | 2010 |
| Formation and migration energy of native defects in silicon carbide from first principles: an overview G Roma, F Bruneval, LA Ting, ON Bedoya Martínez, JP Crocombette Defect and Diffusion Forum 323, 11-18, 2012 | 9 | 2012 |
| Surface induced phenytoin polymorph. 1. Full structure solution by combining grazing incidence X-ray diffraction and crystal structure prediction DE Braun, A Rivalta, A Giunchi, N Bedoya-Martinez, B Schrode, E Venuti, ... Crystal growth & design 19 (11), 6058-6066, 2019 | 8 | 2019 |
| Exploring the impact of the linker length on heat transport in metal–organic frameworks S Wieser, T Kamencek, R Schmid, N Bedoya-Martínez, E Zojer Nanomaterials 12 (13), 2142, 2022 | 6 | 2022 |
