Nick Marcella, Ph.D.

About me

I use machine learning, simulation, and X-ray Absorption Spectroscopy to understand how complex materials function at the nanoscale, combining computational and experimental approaches to solve challenging research problems. I’m particularly interested in energy-related systems, such as nanocatalysts for efficient and sustainable chemistry, and molten salts for safer nuclear energy production.

Projects

Here are some recent projects that I'm proud of. If you find anything interesting, I would love to discuss, so feel free to reach out!

Molecular-dynamics-free extraction of the bonding dynamics in molten salt nuclear reactor simulants

Neural networks, genetic algorithms, simulations, oh my!

A pipeline for linking machine-learned force field-driven dynamic simulations with simulated and experimental spectroscopy

We integrated machine-learned molecular dynamics simulations with X-ray absorption experiments, achieving quantum-level accuracy and up to six orders of magnitude faster computational experiments for materials modeling.

Neural network surrogate models for accelerated simulation

Page not yet complete - link to Github repo

Holistic approach for finding active nanocatalyst sites

Page not yet complete - link to online article

News

Curriculum Vitae

You can view or download my CV here.

Peer-Reviewed Articles

You can view my Google Scholar profile and citations here.

N. Marcella, S. Lam, V. Bryantsev, S. Roy, A. I. Frenkel
"Neural network based analysis of multimodal bond distributions using their extended X-ray absorption fine structure spectra."
Phys. Rev. B 109, 104201 (2024).
K. Zheng, N. Marcella, A. L. Smith, A. I. Frenkel
"Decoding the pair distribution function of uranium in molten fluoride salts from X-ray absorption spectroscopy data by machine learning."
J. Phys. Chem. C 128, 7635-7642 (2024).
N. Marcella,* J. S. Lim,* A. M. Plonka,* G. Yan,* C. J. Owen, J. E. S. van der Hoven, A. C. Foucher, H. T. Ngan, S. B. Torrisi, N. S. Marinkovic, E. A. Stach, J. F. Weaver, J. Aizenberg, P. Sautet, B. Kozinsky, A. I. Frenkel
"Decoding Reactive Structures in Dilute Alloy Catalysts."
Nature Commun. 13, 832 (2022). Featured in Editor’s Highlight, 2022. (Equal contribution authors).
P. K. Routh,* N. Marcella,* A. I. Frenkel*
"Speciation of nanocatalysts by X-ray absorption spectroscopy assisted by machine learning."
J. Phys. Chem. C 127, 5653-5662 (2023). (Equal contribution authors, Co-corresponding authors).
N. Marcella,* Y. Liu, J. Timoshenko, E. Guan, M. Luneau, T. Shirman, A. M. Plonka, J. E. S. v. der Hoeven, J. Aizenberg, C. M. Friend, A. I. Frenkel*
"Neural network assisted analysis of bimetallic nanocatalysts using X-ray absorption near edge structure spectroscopy."
Phys. Chem. Chem. Phys. 22, 18902-18910 (2020). (Co-corresponding authors).
Y. Liu, N. Marcella, J. Timoshenko, A. Halder, B. Yang, L. Kolipaka, M. J. Pellin, S. Seifert, S. Vajda, P. Liu, A. I. Frenkel
"Mapping XANES spectra on structural descriptors of copper oxide clusters using supervised machine learning."
J. Chem. Phys. 151, 164201 (2019). JCP Editors’ Pick, Oct. 28, 2019, Cover.
P. K. Routh,* Y. Liu,* N. Marcella,* B. Kozinsky, A. I. Frenkel
"Latent representation learning for structural characterization of catalysts."
J. Phys. Chem. Lett. 12, 2086-2094 (2021). (Equal contribution authors).
A. C. Foucher, N. Marcella, J. D. Lee, D. J. Rosen, R. Tappero, C. B. Murray, A. I. Frenkel, E. A. Stach
"Multimodal STEM and XAS characterization of bimetallic nanocatalysts."
Microsc. Microanal. 30 (Suppl. 1), 518-519 (2024).
T. Pechersky-Savich, B. Xu, M. Varenik, J. Li, E. Wachtel, D. Ehre, P. K. Routh, N. Marcella, A. I. Frenkel, Y. Qi, I. Lubomirsky
Chem. Mater. 16, 7665-7675 (2024).
R. Shimogawa, N. Marcella, C. R. O’Connor, T.-S. Kim, C. Reece, I. Lubomirsky, A. I. Frenkel
"Iterative Bragg peak removal on X-ray absorption spectra with automatic intensity correction."
J. Synchrotron Radiat. 31, (2024).
J. D. Lee, J. B. Miller, A. V. Shneidman, L. Sun, J. F. Weaver, J. Aizenberg, J. Biener, J. A. Boscoboinik, A. C. Foucher, A. I. Frenkel, B. Kozinsky, N. Marcella, M M. Montemore, H. T. Ngan, C. R. O’Connor, P. Sautet, D. J. Stacchiola, E. A. Stach, R. J. Madix, C. M. Friend
"Dilute alloys based on Au, Ag or Cu for efficient catalysis: from synthesis to active sites."
Chem. Rev. 122, 8758-8808 (2022).
Y. Liu, M. Xie, N. Marcella, A. C. Foucher, E. A. Stach, M. R. Knecht, A. I. Frenkel
"Z-contrast enhancement in Au-Pt nanocatalysts by correlative X-ray absorption spectroscopy and electron microscopy: Implications for composition determination."
ACS Appl. Nano Mater. 5, 8775-8782 (2022).
S. Xiang, P. Huang, J. Li, Y. Liu, N. Marcella, P. K. Routh, G. Li, A. I. Frenkel
"Solving the structure of 'single-atom' catalysts using machine learning – assisted XANES analysis."
Phys. Chem. Chem. Phys. 24, 5116-5124 (2022).
A. C. Foucher, N. Marcella, J. D. Lee, R. Tappero, C. B. Murray, A. I. Frenkel, E. A. Stach
"Dynamical change of valence states in Ni-Cu nanoparticles during redox cycling."
J. Phys. Chem. C 126, 1991-2002 (2022).
A. C. Foucher, N. Marcella, J. D. Lee, D. Rosen, R. Tappero, C. B. Murray, A. I. Frenkel, E. A. Stach
"Structural and valence state modification of cobalt in CoPt nanocatalysts in redox conditions."
ACS Nano 15, 20619-20632 (2021).
Y. Liu, A. Halder, S. Seifert, N. Marcella, S. Vajda, A. I. Frenkel
"Probing active sites in Cu_xPd_y cluster catalysts by machine–learning–assisted X-ray absorption spectroscopy."
ACS Appl. Mater. Interf. 13, 53363-53374 (2021).
M. Luneau, E. Guan, W. Chen, A. C. Foucher, N. Marcella, T. Shirman, D. M. A. Verbart, J. Aizenberg, M. Aizenberg, E. A. Stach, R. J. Madix, A. I. Frenkel, C. M. Friend
"Enhancing catalytic performance of dilute metal alloy nanomaterials."
Commun. Chem. 3, 46 (2020).
E. Guan, A. C. Foucher, N. Marcella, T. Shirman, M. Luneau, A. R. Head, D. M. A. Verbart, J. Aizenberg, C. M. Friend, D. Stachhiola, E. A. Stach, A. I. Frenkel
"New role of Pd hydride as a sensor of surface Pd distributions in Pd-Au catalysts."
ChemCatChem 12, 717-721 (2020).
S. Lapp, Z. Duan, N. Marcella, L. Luo, A. Genc, J. Ringnalda, A. I. Frenkel, G. Henkelman, R. M. Crooks
"Experimental and theoretical structural investigation of AuPt nanoparticles synthesized using a direct electrochemical method."
J. Am. Chem. Soc. 140, 6249-6259 (2018).
H. Nguyen, N. Xiao, S. Daniels, N. Marcella, J. Timoshenko, A. I. Frenkel, D. Vlachos
"Role of Lewis and Brønsted acidity in metal chloride catalysis in organic media: Reductive etherification of furanics."
ACS Catal. 7, 7363-7370 (2017).

Article Preprints

C. J. Owen,* N. Marcella,* Y. Xie, J. Vandermause, A. I. Frenkel, R. G. Nuzzo, B. Kozinsky
"Unraveling the catalytic effect of hydrogen adsorption on Pt nanoparticle shape-change."
arXiv:2306.00901 [cond-mat.mtrl-sci] (2023). *Equal contribution authors.
Chen H., Gulbinski J., Jain S., Tabassum T., Lee C., Dorneles de Mello M., N. Marcella et al.
"The Dynamic Catalytic Activity of Phosphorus-containing Catalysts."
ChemRxiv (2023); doi:10.26434/chemrxiv-2023-g8cb5-v2.
C. J. Owen,* N. Marcella,* C. R. O’Connor,* T.-S. Kim, R. Shimogawa, C. Y. Xie, R. G. Nuzzo, A. I. Frenkel, C. Reece, B. Kozinsky
"Surface roughening in nanoparticle catalysts."
arXiv preprint arXiv:2407.13643 (2024). *Equal contribution authors.
C. J. Owen, L. Russotto, C. R. O'Connor, N. Marcella, A. Johansson, A. Musaelian, B. Kozinsky
"Atomistic evolution of active sites in multi-component heterogeneous catalysts."
arXiv preprint arXiv:2407.13607 (2024).

Articles in Review

C. J. Owen,* N. Marcella,* Y. Xie, J. Vandermause, A. I. Frenkel, R. G. Nuzzo, B. Kozinsky
"Unraveling the catalytic effect of hydrogen adsorption on Pt nanoparticle shape-change."
(in review). *Equal contribution authors, Co-corresponding authors.
C. J. Owen,* N. Marcella,* C. R. O’Connor,* T.-S. Kim, R. Shimogawa, C. Y. Xie, R. G. Nuzzo, A. I. Frenkel, C. Reece, B. Kozinsky
"Surface roughening in nanoparticle catalysts."
(in review). *Equal contribution authors.