Marilia T. C. Martins‐Costa

A coupled density functional-molecular mechanics Monte Carlo simulation method: The water molecule in liquid water

I�aki Tu��n, Marilia T. C. Martins‐Costa, Claude Millot et al. · Journal of Computational Chemistry · 1996 · 124 citations

Engineering, Computational Chemistry, Chemistry +18

Electrostatics and Chemical Reactivity at the Air–Water Interface

Marilia T. C. Martins‐Costa, Manuel F. Ruiz‐López · Journal of the American Chemical Society · 2023 · 110 citations

Molecular dynamics simulations of elementary chemical processes in liquid water using combined density functional and molecular mechanics potentials. I. Proton transfer in strongly H-bonded complexes

Iñaki Tuñón, Marilia T. C. Martins‐Costa, Claude Millot et al. · The Journal of Chemical Physics · 1997 · 93 citations · Full text

Engineering, Proton-coupled Electron Transfer, Computational Chemistry +19

Reactivity of Atmospherically Relevant Small Radicals at the Air–Water Interface

Marilia T. C. Martins‐Costa, Josep M. Anglada, Joseph S. Francisco et al. · Angewandte Chemie International Edition · 2012 · 88 citations · Full text

Cloud Chemistry, Chemical Engineering, Environmental Chemistry +11

Molecular dynamics of hydrogen peroxide in liquid water using a combined quantum/classical force field

Marilia T. C. Martins‐Costa, Manuel F. Ruiz‐López · Chemical Physics · 2007 · 80 citations

Molecular Kinetics, Engineering, Simple Liquid +12