29 citations · 39 across the 8 of their papers we have counts for
8 papers
Acrylamide Conformers: A Revision of Published Density Functional Theory Studies
William Scott, Estela Blaisten-Barojas
Acrylamide, with PubChem identifier CID=6579 is broadcasted to have four stable conformers contrasting with several journal publications characterizing only two or three. In this r…
Workflow for investigating thermodynamic, structural and energy properties of condensed polymer systems from Molecular Dynamics
James P. Andrews, Estela Blaisten-Barojas
Soft matter materials and polymers are widely used in the controlled delivery of drugs. Simulation and modeling provide insight at the atomic scale enabling a level of control unav…
Molecular Dynamics of Polymer-lipids in Solution from Supervised Machine Learning
James Andrews, Olga Gkountouna, Estela Blaisten-Barojas
Machine learning techniques including neural networks are popular tools for materials and chemical scientists with applications that may provide viable alternative methods in the a…
Monte Carlo Study of the Crystalline and Amorphous NaK Alloy
Doug Reitz, Estela Blaisten-Barojas
Metropolis Monte Carlo simulations of the eutectic NaK alloy are performed using the Second Moment Approximation (SMA) model potential across a wide range of temperatures at consta…
Failure of Logarithmic Oscillators to Thermostat Small Atomic Clusters
Daniel Sponseller, Estela Blaisten-Barojas
A logarithmic oscillator has the outstanding property that the expectation value of its kinetic energy is constant for all stationary states [1]. Recently the ansatz that this prop…
Density functional theory study of the structure and energetics of negatively charged pyrrole oligomers
Yafei Dai, Sugata Chowdhury, Estela Blaisten-Barojas
First-principles calculations are used to investigate the electronic properties of neutral and negatively charged n-pyrrole oligomers with n= 2-18. Chains of neutral oligomers are…