Publications

• Guo, Q.; Pouvreau, M.; Rosso, K. M.; Clark, A. E. (2023). Mechanisms of Dissolution from Gibbsite Step Edges Elucidated by Ab Initio Molecular Dynamics with Enhanced Sampling. Geochimica et Cosmochimica Acta. Vol. 366, 201-209. Published, 10/01/2023.
  https://doi.org/10.1016/j.gca.2023.11.007
• Liu L, Legg BA, Smith W, Anovitz LM, Zhang X, Harper R, Pearce CI & Rosso KM (2023). Predicting Outcomes of Nanoparticle Attachment by Connecting Atomistic, Interfacial, Particle, and Aggregate Scales. ACS nano. Vol. 17, 155561556715556-15567. Published, 08/01/2023.
• Pouvreau M, Guo Q & Wang HW (2023). An Efficient Reactive Force Field without Explicit Coordination Dependence for Studying Caustic Aluminum Chemistry. The journal of physical chemistry letters. Vol. 14, 674367486743-6748. Published, 08/01/2023.
• Kumar N (2023). Adsorbate Organization Characterized by Sublevelset Persistent Homology. Journal of chemical theory and computation. Vol. 19, 330333123303-3312. Published, 06/01/2023.
• Story B & Sadhu B (2023). Additive energy functions have predictable landscape topologies. The Journal of chemical physics. Vol. 158. Published, 04/01/2023.
• Graham TR, Pouvreau M, Gorniak R, Wang HW, Nienhuis ET & Miller QRS (2023). Disordered interfaces of alkaline aluminate salt hydrates provide glimpses of Al3+ coordination changes. Journal of colloid and interface science. Vol. 637, 326339326-339. Published, 02/01/2023.
• Graham, T. R & Pouvreau, M.; Gorniak, R.; Wang, H.-W.; Nienhuis, E.; Miller, Q. R. S.; Prange, M.; Schenter, G.; Pearce, C. I. ; Rosso, K. M.; Clark, A. E. (2023). Aluminum Coordination Changes During Phase Transitions Proceed Through a Disordered Interface in Concentrated Caustics. Journal of Colloid and Interfacial Science. Vol. 237, 326 – 339. Published, 01/02/2023.
  https://doi.org/10.1016/j.jcis.2023.01.003
• Zarayeneh N & Kumar N (2022). Dynamic Community Detection Decouples Multiple Time Scale Behavior of Complex Chemical Systems. Journal of chemical theory and computation. Vol. 18, 704370517043-7051. Published, 12/01/2022.
• Sadhu B (2022). Modulating Aggregation in Microemulsions: The Dispersion by Competitive Intermolecular Interaction Model. The journal of physical chemistry letters. Vol. 13, 109811098710981-10987. Published, 12/01/2022.
• Wang, H. -W & Nienhuis, E. T.; Pouvreau, M.+; Graham, T. R.; Prange, M. P.; Page, K.; Loring, J. S.; Stack, A. G.; Clark, A. E.; Schenter, G. K.; Rosso, K. M.; Pearce, C. (2022). Structure and Reactivity of Sodium Aluminate Complexes in Alkaline Solutions. Journal of Molecular Liquids. Vol. 367, 120379. Published, 10/01/2022.
  https://doi.org/10.1016/j.molliq.2022.120379

Presentations

• National Meeting of the Materials Research Society, Boston, MA. Invited Talk/Keynote, Presented, 12/01/2023.
• Department of Chemistry, Johns Hopkins University. Invited Talk/Keynote, Presented, 11/28/2023.
• National Meeting of the American Vacuum Society, Portland, OR. Invited Talk/Keynote, Presented, 11/07/2023.
• Department of Chemistry, Cal Poly San Luis Obispo. Invited Talk/Keynote, Presented, 11/03/2023.
• Kavli Institute of Theoretical Physics, Conference on Interfaces and Mixing in Fluids, Plasmas and Materials, UC Santa Barbara . Invited Talk/Keynote, Presented, 10/24/2023.
• Department of Chemistry, Boise State University. Invited Talk/Keynote, Presented, 10/06/2023.
• Department of Computer Science, Boise State University. Invited Talk/Keynote, Presented, 10/05/2023.
• Goldschmidt Conference, Lyon France (virtual). Invited Talk/Keynote, Presented, 07/12/2023.
• Webinar, Center for Enhanced Nanofluidic Transport EFRC. Invited Talk/Keynote, Presented, 06/09/2023.
• Webinar, Center for Enhanced Nanofluidic Transport EFRC. Invited Talk/Keynote, Presented, 06/09/2023.
• Institute for Pure and Applied Mathematics, Complex Scientific Workflows at Extreme Conditions, UCLA . Invited Talk/Keynote, Presented, 05/03/2023.
• At the Tipping Point: A Future of Fused Chemical and Data Science, 8th Centenary Year Celebration Series Lecutre of Department of Chemistry, University of Delhi. Invited Talk/Keynote, Presented, 09/26/2022.
• Solution Chemistry in the Nuclear Fuel Cycle – Challenges and Progress in Modeling, Simulation and Data Science, Current Trends in Theoretical Chemistry, DAE Convention Center, Mumbai India. Invited Talk/Keynote, Presented, 09/22/2022.
• Bayesian Markov State Model Reveals Conformational Dependent Solvation Alters Amphiphile Self-Assembly, National Meeting of the American Chemical Society, CATL, Open Source Software in Catalysis. Invited Talk/Keynote, Presented, 08/24/2022.
• Predicting Complex Energy Landscape Topologies from Additive Potentials , National Meeting of the American Chemical Society, COMP, Symposium in Honor of Berny Schlegel. Invited Talk/Keynote, Presented, 08/23/2022.
• Persistent Homology and Optimal Transport to Characterize Chemical Reactivity in Dynamic Systems, Trienniel Congress of the World Association of Theoretical and Computational Chemists. Invited Talk/Keynote, Presented, 07/06/2022.

Research Groups

• Hemanth Haridas, Postdoc. Chemistry. 01/15/2024 - present.
• Abdullah Ozkanlar, Research Professor. Chemistry. 10/01/2023 - present.
• Simantini Paul, Graduate Student. Chemistry. 01/01/2023 - present.
• Joshua Bilsky, Graduate Student. Chemistry. 01/01/2023 - present.
• Jackson Elowitt, Graduate Student. Chemistry. 01/01/2023 - present.
• Swarup Banerjee, Postdoc. Chemistry. 12/15/2022 - present.
• Leonardo Liet, Postdoc. Chemistry. 08/15/2022 - present.
• Qing Guo, Postdoc. Chemistry. 08/01/2022 - 10/01/2023.
• Catherine Moulder, Postdoc. 08/01/2022 - 06/01/2023.
• Yihui Wei, Graduate Student. Chemistry. 08/01/2022 - present.

Software Titles

• Dynamic Community Detection. accompanying software for: .1021/acs.jctc.2c00454. Release Date: 10/01/2022. Inventors: Zarayeneh, N.#; Kumar, N.#; Kalyanaraman, A.; Clark, A. E. Distribution List: bitbucket: https://bitbucket.org/nzarayeneh/dynamic_community_detection/src/master/.