C. Mera AcostaO. BabiloniaL. Abdalla, and A. Fazzio
Unconventional 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. Miranda
Combining 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. Miranda
Functionalized 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. Miranda
Improved oil recovery in nanopores: NanoIOR.
Nature. Scientific Reports 6, Article number: 28128 (2016)
Raphael S. Alvim and Caetano R. Miranda
Noncontact 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. Miranda
First 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 Brochsztain
Potential applications of cyclodextrins in enhanced oil recovery
Colloids Surf., A 469, 42−50 (2015)
Aline O. Pereira and  Caetano R. Miranda
First-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. Miranda
Molecular 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 Scandolo
Atomistic pathways of the pressure-induced densification of quartz
PHYSICAL REVIEW B 92, 134102 (2015)
Lucas S. de Lara, Vagner A. Rigo and Caetano R. Miranda
The 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. Miranda
Energetics 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. Miranda
Modeling 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. Miranda
NMR 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. Miranda
Atomic 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. Miranda
First-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. Miranda
Interface 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 Matsuoka
Comparison 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. Miranda
Hydrocarbon 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. Nguyen
Aggregation 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. Miranda
Molecular 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 Scandolo
Structural 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. Nguyen
Stability 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. Miranda
Combined 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 Matsuoka
Self-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 Hagiwara
In 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)