# Research

A final draft of my Ph.D. thesis can be downloaded here: (11 Mb PDF):

*Understanding the Dielectric Properties of Water*

For publications, see also Google Scholar

## Peer reviewed journal articles

**D. C. Elton**, Z. Boukouvalas, M. D. Fuge, and P. W. Chung, “Deep learning for molecular design - a review of the state of the art” *Molecular Systems Design & Engineering*, **4** (2019) [full pdf]

G. Kumar, F. G. VanGessel, **D. C. Elton**, and P. W. Chung. “Phonon Lifetimes in the Molecular Crystal α-RDX” (under review) (2019) [arXiv]

**D. C. Elton**, Z. Boukouvalas, M. S. Butrico, M. D. Fuge, and P. W. Chung, “Applying machine learning techniques to predict the properties of energetic materials”, *Scientific Reports*, **8**, 9059 (2018).

**D. C. Elton**, M. Fritz, and M.-V Fernández-Serra. “Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab-initio water at near-zero added cost”, *Phys. Chem. Chem. Phys.*, **21**, 409 (2019) [arXiv]

**D.C. Elton** “The microscopic origin of the Debye relaxation in liquid water and fitting the high frequency excess response”, *Phys. Chem. Chem. Phys.*, **19**, 18739 (2017) [arXiv]

**D.C. Elton** and M.-V Fernández-Serra. “The hydrogen bond network of water supports propagating optical phonon-like modes”, *Nat. Comm.* **7**, 10913 (2016)

**D.C. Elton** and M.-V Fernández-Serra. “Polar nanoregions in water – a study of the dielectric properties of TIP4P/2005,TIP4P/2005f and TTM3F”, *J. Chem. Phys.*, **140**, 124504 (2014) [arXiv]

J. J. Podesta, M. A. Forman, C. W. Smith, **D. C. Elton**, and Y. Malecot, “Accurate Estimation of Third-Order Moments from Turbulence Measurements“, *Nonlin. Proc. Geophys.,* **16,** 99 (2009) [arXiv]

## Peer reviewed conference proceedings

**D. C. Elton**, D. Turakhia, N. Reddy, Z. Boukouvalas, R. M. Doherty, M. D. Fuge, and P. W. Chung. “Using natural language processing techniques to extract information on the properties and functionalities of energetic materials from large text corpora”. *Proceedings of the 22nd International Seminar on New Trends in Research of Energetic Materials*, 2019 [arXiv] (won the 3rd best presentation award at the 2019 NTREM conference)

Z. Boukouvalas, **D. C. Elton**, M. D. Fuge, and P. W. Chung. “Independent Vector Analysis for Data Fusion Prior to Molecular Property Prediction with Machine Learning”. Proceedings of the 2018 Neural Information Processing Systems (NeurIPS) workshop on Machine Learning for Molecules and Materials. [arXiv]

B. C. Barnes, **D. C. Elton**, Z. Boukouvalas, D. E. Taylor, W. D. Mattson, M. D. Fuge, and P.W. Chung, “Machine Learning of Energetic Material Properties”, Proceedings of the 16th International Detonation Symposium, Cambridge MD, USA, July 2018, [arXiv]

F. G. VanGessel, G. Kumar, **D. C. Elton**, and P. W. Chung, “A Phonon Boltzmann Study of Microscale Thermal Transport in α-RDX Cook-Off”, Proceedings of the 16th International Detonation Symposium, Cambridge MD, USA, July 2018. [arXiv]

M. A. Forman, C. W. Smith, B. J. Vasquez, B. T. MacBride, J. E. Stawarz, J. J. Podesta, **D. C. Elton**, U. Y. Malecot, and Y. Gagne. “Using Third‐Order Moments of Fluctuations in V and B to Determine Turbulent Heating Rates in the Solar Wind”, *AIP Conference Proceedings* **1216**, 12th International Solar Wind Conference, 176 (2010)

## Science notes

feedback on these is always appreciated.

- Notes on GAN objective functions (2018)
- Relation of crystal shape & structure to LO-TO splitting (2015)
- Elementary theory of solvation (2015)
- Energy Barriers and Rates – Transition State Theory for Physicists (2013)
- Stretched Exponential Relaxation (2013)
- Foundations of Quantum Mechanics & Quantum Computing (2012)
- Hydrogen bond network analysis for TIP4P water (2012)
- Maxwell’s equations in different conventions (2011)
- Some errata for
*Geometry, Topology, & Physics*by M. Nakahara (2011) - Equations for the Physics GRE (2010)