41 citations · 70 across the 6 of their papers we have counts for
6 papers
Scaling active spaces in simulations of surface reactions through sample-based quantum diagonalization
Marco Antonio Barroca, Tanvi Gujarati, Vidushi Sharma +6
Quantum-chemical simulations are essential for predicting energies of chemical reactions. Accurately solving the many-body Schrödinger equation for reagent and product states of mo…
Simulating carbon mineralization at pore scale in capillary networks of digital rock
David A. Lazo Vasquez, Jaione Tirapu Azpiroz, Rodrigo Neumann Barros Ferreira +4
Predicting the geometrical evolution of the pore space in geological formations due to fluid-solid interactions has applications in reservoir engineering, oil recovery, and geologi…
pyMSER -- An open-source library for automatic equilibration detection in molecular simulations
Felipe Lopes Oliveira, Binquan Luan, Pierre Mothé Esteves +2
Automated molecular simulations are used extensively for predicting material properties. Typically, these simulations exhibit two regimes: a dynamic equilibration part, followed by…
Optimizing carbon dioxide trapping for geological storage
Jaione Tirapu Azpiroz, Ronaldo Giro, Rodrigo Neumann Barros Ferreira +8
Carbon dioxide (CO2) trapping in capillary networks of reservoir rocks is a pathway to long-term geological storage. At pore scale, the CO2 trapping potential depends on injection…
Full scale, microscopically resolved tomographies of sandstone and carbonate rocks augmented by experimental porosity and permeability values
Matheus Esteves Ferreira, Mariana Del Grande, Rodrigo Neumann Barros Ferreira +9
We report a dataset containing full-scale, 3D images of rock plugs augmented by petrophysical lab characterization data for application in digital rock and capillary network analys…
CRAFTED -- An exploratory database of simulated adsorption isotherms of metal-organic frameworks
Felipe Lopes Oliveira, Conor Cleeton, Rodrigo Neumann Barros Ferreira +4
Grand Canonical Monte Carlo is an important method for performing molecular-level simulations and assisting the study and development of nanoporous materials for gas capture applic…