Background and activities
My research activities have been focused on the method development and application of Molecular Dynamics techniques to describe and characterize:
- - Rare events (path sampling);
- - Coalescence and thin film breackage;
- - Machine learning
- - Biomolecule adsorption on active porous layers;
- - Mechanical description of solid-soft matter interphase; and
- - Multi-functional surfactant: inter-phase distribution and micelle formation.
Scientific, academic and artistic work
A selection of recent journal publications, artistic productions, books, including book and report excerpts. See all publications in the database
- (2021) Exploring the effects of approach velocity on depletion force and coalescence in oil-in-water emulsions. RSC Advances. vol. 11 (15).
- (2021) Permeation Rates of Oxygen through a Lipid Bilayer Using Replica Exchange Transition Interface Sampling. Journal of Physical Chemistry B. vol. 125 (1).
- (2020) PyVisA: Visualization and Analysis of path sampling trajectories. Journal of Computational Chemistry. vol. 2021 (42).
- (2019) PyRETIS 2: An improbability drive for rare events. Journal of Computational Chemistry. vol. 41 (4).
- (2019) Envisioning data sharing for the biocomputing community. Interface Focus. vol. 9 (3).
- (2019) Calcium ion effects on the water/oil interface in the presence of anionic surfactants. Colloids and Surfaces A: Physicochemical and Engineering Aspects. vol. 573.
- (2019) Predicting the mechanism and rate of H-NS binding to at-rich DNA. PLoS Computational Biology. vol. 15 (3).
- (2018) Multiscale partial charge estimation on graphene for neutral, doped and charged flakes. Physical Chemistry, Chemical Physics - PCCP. vol. 20 (31).
- (2018) Local initiation conditions for water autoionization. Proceedings of the National Academy of Sciences of the United States of America. vol. 115 (20).
- (2017) PyRETIS: A well-done, medium-sized python library for rare events. Journal of Computational Chemistry. vol. 38 (28).
- (2017) Rare event simulations reveal subtle key steps in aqueous silicate condensation. Physical Chemistry, Chemical Physics - PCCP. vol. 19 (20).
- (2017) Fast Decorrelating Monte Carlo Moves for Efficient Path Sampling. The Journal of Physical Chemistry Letters. vol. 8 (18).
- (2016) Analyzing Complex Reaction Mechanisms Using Path Sampling. Journal of Chemical Theory and Computation. vol. 12 (11).
- (2015) Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids. Journal of Physical Chemistry A. vol. 119 (40).
- (2015) Ab Initio Molecular Dynamics Study on the Interactions between Carboxylate Ions and Metal Ions in Water. Journal of Physical Chemistry B. vol. 119 (33).
- (2015) A test on reactive force fields for the study of silica dimerization reactions. Journal of Chemical Physics. vol. 143:184113 (18).
- (2014) Multiscale modeling of mass transfer and adsorption in liquid-liquid dispersions. 1. Molecular dynamics simulations and interfacial tension prediction for a mixed monolayer of mono- and tetracarboxylic acids. Industrial & Engineering Chemistry Research. vol. 53 (29).
- (2014) Multiscale modeling of mass transfer and adsorption in liquid-liquid dispersions. 2. application to calcium naphthenate precipitation in oils containing mono- and tetracarboxylic acids. Industrial & Engineering Chemistry Research. vol. 53 (29).
- (2014) Aggregates of poly-functional amphiphilic molecules in water and oil phases. Colloid Journal of the Russian Academy of Science. vol. 76 (5).
- (2014) Molecular dynamics approach to locally resolve elastic constants in nanocomposites and thin films: Mechanical description of solid-soft matter interphases via Young's modulus, Poisson's ratio and shear modulus. The European Physical Journal E : Soft matter. vol. 37 (103).