List of works - Caetano R. Miranda

Brine-Oil Interfacial Tension Modeling: Assessment of Machine Learning Techniques Combined with Molecular Dynamics

scientific article published on 19 March 2020

Comparison of thermodynamic stabilities and mechanical properties of CO2, SiO2, and GeO2 polymorphs by first-principles calculations ⬇️

scientific article published on July 21, 2012

Discovery of Low-Modulus Ti-Nb-Zr Alloys Based on Machine Learning and First-Principles Calculations

scientific article published on 09 December 2020

Electronic Structure of Water from Koopmans-Compliant Functionals

scientific article published on 17 June 2021

First-principles calculations of H, O and OH adsorption on metallic layered supported thin films

scientific article published on 20 March 2013

First-principles calculations of carboxylic acid adsorption on carbonate surfaces: Chain size and aqueous interface effects

scientific article published in 2022

Improved oil recovery in nanopores: NanoIOR.

scientific article published on 20 June 2016

Infrared absorption of MgO at high pressures and temperatures: a molecular dynamic study

scientific article published in July 2009

Infrared and Raman spectra of silica polymorphs from an ab initio parametrized polarizable force field

scientific article published on 01 November 2006

Interface tension of silica hydroxylated nanoparticle with brine: a combined experimental and molecular dynamics study

scientific article published on 01 April 2012

Molecular dynamics studies of aqueous silica nanoparticle dispersions: salt effects on the double layer formation.

scientific article published on 21 July 2015

Molecular dynamics studies of fluid/oil interfaces for improved oil recovery processes

scientific article published on 11 December 2012

Multilevel Molecular Modeling Approach for a Rational Design of Ionic Current Sensors for Nanofluidics

scientific article published on 10 May 2018

Multiple pathways in pressure-induced phase transition of coesite

scientific article published on 21 November 2017

NMR characterization of hydrocarbon adsorption on calcite surfaces: a first principles study

scientific article published on 01 November 2014

Retention of contaminants Cd and Hg adsorbed and intercalated in aluminosilicate clays: A first principles study.

scientific article published in November 2017

Self-accumulation of aromatics at the oil-water interface through weak hydrogen bonding.

scientific article

Stacking-fault based microscopic model for platelets in diamond

scientific article published on 21 December 2004

Structural properties and phase transitions in a silica clathrate

scientific article published on 01 February 2011

Transitions between disordered phases in supercooled liquid silicon

scientific article published on 01 June 2004

Tuning oxygen packing in silica by nonhydrostatic pressure.

scientific article published on 21 November 2007

List of works by Caetano R. Miranda