• Cavity Biased Markov Chain Monte Carlo For The Adsorption Of Confined Fluids

    Semi-interactive code for the simulation of confined fluids, under graphene-slit-like walls, in the μVT ensemble according to Mezei’s Cavity-Biased algorithm for the efficient insertion of high-density systems. Code is designed for the calculation of the thermal (i.e. energy per particle, adsorption, density distribution, etc) and structural properties for mixtures of...

  • Cavity Biased Markov Chain Monte Carlo For The Grand Canonical Ensemble

    Semi-interactive code for fluid simulations in the μVT ensemble according to Mezei’s Cavity-Biased algorithm, which improves insertions in high-density systems. The environment consists of a fixed-size simulation box centered in the origin, filled with spherical molecules based on the density of the system. Their interaction is according to either a...

  • Markov Chain Monte Carlo For The Canonical Ensemble

    Semi-interactive code for simulations in the NVT ensemble according to the Metropolis’ acceptance/rejection criteria derived from the detailed balance condition of the ergodic markov chain proposed. The environment consists of a fixed-size simulation box centered in the origin, filled with spherical molecules based on the density of the system. Their...

  • Cubic Spline Interpolation

    Whenever one has a set of discrete data points given by sampling or experimentation, they correspond to the values of a certain function. Since we don't know the complete set of values, one needs to interpolate in order to estimate the value of the function between the known data. For...

  • Tri‐icosahedral Au37 Cluster As A Detector For Anti‐cancer Cisplatin Drug

    Project developed in 2018 by Omar Palacios-Álvarez and Alfredo Tlahuice-Flores. Abstract In this work, DFT studies devoted to the adsorption of anti‐cancer cisplatin drug and one cationic tri‐icosahedral Au37 cluster are addressed, which are aiming to explore the application of thiolate/phosphine protected gold clusters as carriers/detectors for cisplatin molecules. The...

  • Interaction Between Cisplatin And The Au18(sr)14 Gold Cluster

    Project developed in 2017 by Omar Palacios-Álvarez and Alfredo Tlahuice-Flores. [Oct, 2017]: First place in the statal event "V Encuentro de Jóvenes Investigadores del Estado de Nuevo León" in the category "Biology and Chemistry". A second note by the newspaper "El Porvenir" can be found here." [Nov, 2017]: Third place...