 C. Mera Acosta, O. Babilonia, L. Abdalla, and A. FazzioUnconventional spin texture in a noncentrosymmetric quantum spin Hall insulator PHYSICAL REVIEW B 94, 041302(R) (2016) |
 Aline O. Pereira, Lucas S. Lara and Caetano R. MirandaCombining molecular dynamics and lattice Boltzmann simulations: a hierarchical computational protocol for microfluidics. Microfluid Nanofluid 20: 36 (2016) |
 Lucas S. de Lara, Vagner A. Rigo and Caetano R. MirandaFunctionalized Silica Nanoparticles within Multicomponent Oil/Brine Interfaces: A Study in Molecular Dynamics. J. Phys. Chem. C, 120 (12), pp 6787–6795 (2016) |
 James Moraes de Almeida and Caetano R. MirandaImproved oil recovery in nanopores: NanoIOR. Nature. Scientific Reports 6, Article number: 28128 (2016) |
 Raphael S. Alvim and Caetano R. MirandaNoncontact AFM First-Principles Simulations of Functionalized Silicon Tips on the Montmorillonite (001) Surface. J. Phys. Chem. C, 120 (25), pp 13503–13513 (2016) |
 Raphael S. Alvim and Caetano R. MirandaFirst principles characterization of silicate sites in clay surfaces Phys. Chem. Chem. Phys. 17, 4952-4960 (2015) |
 Lucas Stori de Lara, Thiago Voltatoni, Manuella Caramelo Rodrigues, Caetano R. Miranda and Sergio BrochsztainPotential applications of cyclodextrins in enhanced oil recovery Colloids Surf., A 469, 42−50 (2015) |
 Aline O. Pereira and Caetano R. MirandaFirst-Principles Investigation of Transition Metal Dichalcogenide Nanotubes for Li and Mg Ion Battery Applications Journal of Physical Chemistry C, 119 (8), pp 4302–4311 (2015) |
 Lucas S de Lara, Vagner A Rigo, Mateus F Michelon, Cigdem O Metin, Quoc P Nguyen and Caetano R. MirandaMolecular dynamics studies of aqueous silica nanoparticle dispersions: salt effects on the double layer formation Journal of Physics: Condens. Matter 27 325101 (2015) |
 Yunfeng Liang, Caetano R. Miranda, and Sandro ScandoloAtomistic pathways of the pressure-induced densification of quartz PHYSICAL REVIEW B 92, 134102 (2015) |
 Lucas S. de Lara, Vagner A. Rigo and Caetano R. MirandaThe stability and interfacial properties of functionalized silica nanoparticles dispersed in brine studied by molecular dynamics. Phys. J. B 88: 261 (2015) |
 Vagner A. Rigoa, Lucas S. de Larab and Caetano R. MirandaEnergetics of formation and hydration of functionalized silica nanoparticles: An atomistic computational study. Applied Surface Science, v. 292, p. 742-749 (2014) |
 Verónica M. Sánchez and Caetano R. MirandaModeling Acid Oil Component Interactions with Carbonate Reservoirs: A First-Principles View on Low Salinity Recovery Mechanisms. Journal of Physical Chemistry C 118 (33), pp 19180–19187 (2014) |
 Rochele C. A. Bevilaqua, Vagner A. Rigo, Marcos Veríssimo-Alves and Caetano R. MirandaNMR characterization of hydrocarbon adsorption on calcite surfaces: A first principles study The Journal of Chemical Physics, v. 141, p. 204705, (2014) |
 Aline O. Pereira and Caetano R. MirandaAtomic scale insights into ethanol oxidation on Pt, Pd and Au metallic nanofilms: A DFT with van der Waals interactions Applied Surface Science, v. 288, p. 564-571, (2014) |
 Aline O. Pereira and Caetano R. MirandaFirst-principles calculations of H, O and OH adsorption on metallic layered supported thin films Journal of Physics: Condensed Matter 25, 175002 (2013) |
 Lucas S. de Lara, Mateus F. Michelon, Cigdem O. Metin, Quoc P. Nguyen and Caetano R. MirandaInterface tension of silica hydroxylated nanoparticle with brine: A combined experimental and molecular dynamics study The Journal of Chemical Physics 136, 164702 (2012) |
 Mia Ledyastuti, Yunfeng Liang, Caetano R. Miranda and Toshifumi MatsuokaComparison of thermodynamic stabilities and mechanical properties of CO2, SiO2, and GeO2 polymorphs by first-principles calculations The Journal of Chemical Physics 137, 034703 (2012) |
 Vagner A. Rigo, Cigdem Ö. Metin, Quoc P. Nguyen and Caetano R. MirandaHydrocarbon adsorption on carbonate mineral surfaces: A first principles study with van der Waals interactions Journal of Physical Chemistry C 116, 24538-24548 (2012) |
 Cigdem O. Metin, Roger T. Bonnecaze, Larry W. Lake, Caetano R. Miranda and Quoc P. NguyenAggregation kinetics and shear rheology of aqueous silica suspensions Applied Nanoscience 2, 10.1007/s13204- (2012) |
 Lucas S. de Lara, Mateus F. Michelon and Caetano R. MirandaMolecular dynamics studies of fluid/oil interfaces for improved oil recovery processes The Journal of Physical Chemistry B 116, 14667-14676 (2012) |
 Yunfeng Liang, Folorunso O. Ogundare, Caetano R. Miranda, Jamieson K. Christie and Sandro ScandoloStructural properties and phase transitions in a silica clathrate The Journal of Chemical Physics 134, 074506 (2011) |
 Cigdem O. Metin, Larry W. Lake, Caetano R. Miranda and Quoc P. NguyenStability of aqueous silica nanoparticle dispersions Journal of Nanoparticle Research 13, 839-850 (2011) |
 D. Makimura, C. Metin, T. Kabashima, T. Matsuoka, Q. P. Nguyen and Caetano R. MirandaCombined modeling and experimental studies of hydroxylated silica nanoparticles Journal of Materials Science 45, 5084-5088 (2010) |
 Makoto Kunieda, Kennichi Nakaoka, Yunfeng Liang, Caetano R. Miranda, Akira Ueda, Satoru Takahashi, Hiroshi Okabe and Toshifumi MatsuokaSelf-accumulation of aromatics at the oil-water interface through weak hydrogen bonding Journal of the American Chemical Society 132, 18281-18286 (2010) |
 Yasuku Nishimura, Caetano R. Miranda, Yasuhiro Fukunaka, Tetsuo Nishida, Toshiyuki Nohira and Rika HagiwaraIn Situ Raman Spectroscopy studies of the electrolyte-substrate interface during electrodeposition of silicon in a room-temperature ionic liquid ECS Transactions 16, 1 (2009) |
| Gboyega A. Adebayo, Yunfeng Liang, Caetano R. Miranda and Sandro Scandolo Infrared absorption of MgO at high pressures and temperatures: A molecular dynamic study Journal of Chemical Physics 131, 014506 (2009) |
| B. C. Han, Caetano R. Miranda and Gerbrand Ceder Effect of particle size and surface structure on adsorption of O and OH on platinum nanoparticles: A first-principles study Physical Review. B 77, 075410 (2008) |
| Caetano R. Miranda and T. Matsuoka Nanogeoscience: There’s plenty of room at the ground Geochimica et Cosmochimica Acta 72, A634 (2008) |
| Yunfeng Liang, Caetano R. Miranda and Sando Scandolo Temperature-induced densification of compressed SiO2 glass: A molecular dynamics study High Pressure Research 28, 35 (2008) |
| Caetano R. Miranda and Gerbrand Ceder Ab initio investigation of ammonia-borane complexes for hydrogen storage Journal of Chemical Physics 126, 184703 (2007) |
| Yunfeng Liang, Caetano R. Miranda and Sandro Scandolo Tuning Oxygen packing in Silica by nonhydrostatic pressure Physical Review Letters 99, 215504 (2007) |
| Yunfeng Liang, Caetano R. Miranda and Sandro Scandolo Mechanical strength and coordination defects in compressed silica glass: Molecular dynamics simulations Physical Review. B 75, 024205 (2007) |
| Kevin Tibbetts, Caetano R. Miranda, Ying S. Meng and Gerbrand Ceder An Ab initio study of lithium diffusion in titanium disulfide nanotubes Chemistry of Materials 19, 5302 (2007) |
| Yunfeng Liang, Caetano R. Miranda and Sandro Scandolo Infrared and Raman spectra of silica polymorphs from an ab initio parametrized polarizable force field Journal of Chemical Physics 125, 194524 (2006) |
| Caetano R. Miranda and Alex Antonelli Thermodynamics of type-I and type-II Si clathrates at zero pressure: Monte Carlo simulations Physical Review. B 74, 153203 (2006) |
| Caetano R. Miranda, K. Tretiakov and S. Scandolo A computational study of elastic properties of disordered systems with voids Journal of Non-Crystalline Solids 352, 4283 (2006) |
| Caetano R. Miranda and Sandro Scandolo Computational materials science meets geophysics: dislocations and slip planes of MgO Computer Physics Communications 169, 24 (2005) |
| Caetano R. Miranda, A. Antonelli and R. W. Nunes Miranda, Antonelli, and Nunes reply Physical Review Letters 95, 139602 (2005) |
| Caetano R. Miranda Transitions between disordered phases in supercooled liquid silicon Journal of Chemical Physics 120, 11672 (2004) |
| Caetano R. Miranda ; R. W. Nunes and A. Antonelli Stacking-fault based microscopic model for platelets in diamond Physical Review Letters 93, 265502 (2004) |
| Caetano R. Miranda, Alex Antonelli, A. J. R. da Silva and A. Fazzio Vacancy-like defects in a-Si: A first principles study Journal of Non-Crystalline Solids 338-340, 400 (2004) |
| Caetano R. Miranda, R. W. Nunes and Alex Antonelli Temperature effects on dislocation core energies in silicon and germanium Physical Review. B 67, 235201 (2003) |
| Maurice de Koning, Caetano R. Miranda and Alex Antonelli Atomistic prediction of equilibrium vacancy concentrations in Ni3Al Physical Review. B 66, 104110 (2002) |