61 citations · 216 across the 10 of their papers we have counts for
11 papers
Geometric Deep Learning for Molecular Crystal Structure Prediction
Michael Kilgour, Jutta Rogal, Mark Tuckerman
We develop and test new machine learning strategies for accelerating molecular crystal structure ranking and crystal property prediction using tools from geometric deep learning on…
Simulations of Disordered Matter in 3D with the Morphological Autoregressive Protocol (MAP) and Convolutional Neural Networks
Ata Madanchi, Michael Kilgour, Frederik Zysk +2
Disordered molecular systems such as amorphous catalysts, organic thin films, electrolyte solutions, and water are at the cutting edge of computational exploration today. Tradition…
Diversifying Design of Nucleic Acid Aptamers Using Unsupervised Machine Learning
Siba Moussa, Michael Kilgour, Clara Jans +4
Inverse design of short single-stranded RNA and DNA sequences (aptamers) is the task of finding sequences that satisfy a set of desired criteria. Relevant criteria may be, for exam…
Electronic Conduction Through Monolayer Amorphous Carbon Nano-Junctions
Nicolas Gastellu, Michael Kilgour, Lena Simine
In molecular electronic conduction, exotic lattice morphologies often give rise to exotic behaviors. Among 2D systems, graphene is a notable example. Recently, a stable amorphous v…
Path-integral methodology and simulations of quantum thermal transport: Full counting statistics approach
Michael Kilgour, Bijay Kumar Agarwalla, Dvira Segal
We develop and test a computational framework to study heat exchange in interacting, nonequilibrium open quantum systems. Our iterative full counting statistics path integral (iFCS…
Coherence and decoherence in quantum absorption refrigerators
Michael Kilgour, Dvira Segal
Absorption refrigerators transfer thermal energy from a cold reservoir to a hot reservoir using input energy from a third, so-called work reservoir. We examine the operation of qua…
Thermopower of molecular junctions: Tunneling to hopping crossover in DNA
Roman Korol, Michael Kilgour, Dvira Segal
We study the electrical conductance and the thermopower of single-molecule junctions, and reveal signatures of different transport mechanisms: off-resonant tunneling, on-re…
Intermediate coherent-incoherent charge transport: DNA as a case study
Hyehwang Kim, Michael Kilgour, Dvira Segal
We study an intermediate quantum coherent-incoherent charge transport mechanism in metal-molecule-metal junctions using Büttiker's probe technique. This tool allows us to include i…
Inelastic effects in molecular transport junctions: The probe technique at high bias
Michael Kilgour, Dvira Segal
We extend the Landauer-Büttiker probe formalism for conductances to the high bias regime, and study the effects of environmentally-induced elastic and inelastic scattering on charg…
Tunneling diodes under environmental effects
Michael Kilgour, Dvira Segal
We examine the robustness of single-molecule tunneling diodes to thermal-environmental effects. The diode comprises three fragments: two different conjugated chemical groups at the…
Charge transport in molecular junctions: From tunneling to hopping with the probe technique
Michael Kilgour, Dvira Segal
We demonstrate that a simple phenomenological approach can be used to simulate electronic conduction in molecular wires under thermal effects induced by the surrounding environment…