Projects per year
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Dive into the research topics where Advanced Computing for Chemistry and Mat is active. These topic labels come from the works of this organization's members. Together they form a unique fingerprint.
Researcher collaborations from the last five years
Based on publications and projects (not datasets). Dive into details by clicking on the dots or
Profiles
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Ana Or Ana Maria De Carvalho Vicente Da Cunha
- Advanced Computing for Chemistry and Mat - R&D Associate
Person
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Predictive Simulations in Strongly Correlated Electron Systems and Functional Nanostructures
Cummings, P. P. (CoPI), Schulthess, T. C. (PI), Alverz, G. G. (CoPI), Dagotto, E. (CoPI), Eisenbach, M. (CoPI), Kent, P. (CoPI), Maier, T. (CoPI), Stocks, M. M. (CoPI), Bernholc, J. (CoPI), Jarrell, M. (CoPI) & Landman, U. U. (CoPI)
01/1/07 → …
Project: Research
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High-Fidelity Numerical Simulations of Turbulent Combustion — Fundamental Science Towards Predictive Models
Smith, P. J. (CoPI), Chen, J. H. (PI), Sankaran, R. (CoPI), Hawkes, E. R. (CoPI), Yoo, C. S. (CoPI) & Lignell, D. D. (CoPI)
01/1/07 → …
Project: Research
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Impact of Stellar structure on Core-collapse Supernovae and their Ejecta
Lentz, E. J. (PI), Mezzacappa, A. (CoPI), Hix, W. R. (CoPI) & Messer II, B. (CoPI)
09/1/17 → 08/31/19
Project: Research
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Combined molecular and spin dynamics simulation of BCC iron with vacancy defects
Mudrick, M., Eisenbach, M., Perera, D. & Landau, D. P., Feb 7 2025, In: Journal of Chemical Physics. 162, 5, 054114.Research output: Contribution to journal › Article › peer-review
Open Access -
Computational Electrosynthesis: A Perspective on Mechanistic Questions, Methodological Approaches, and Elucidating the Role of the Electrical Double Layer
Hymel, J. H., Renfro, C. A., Khan, S. N., Pederson, J. P. & McDaniel, J. G., Oct 2 2025, In: Journal of Physical Chemistry C. 129, 39, p. 17380-17406 27 p.Research output: Contribution to journal › Review article › peer-review
Open Access -
Designing Physicochemically-Ordered Interphases for High-Performance Composites
Gupta, S., Sohail, T., Checa, M., Toomey, M. D., Kearney, L. T., Chahal, R., Rohewal, S. S., Kanbargi, N., Ghosh, S., Collins, L., McConnell, D., Ivanov, I. N., Naskar, A. K. & Bowland, C. C., May 9 2025, In: Advanced Functional Materials. 35, 19, 2502972.Research output: Contribution to journal › Article › peer-review
Open Access1 Scopus citations
Datasets
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ORNL_AISD_NiPt_108atoms
Karabin, M. (Creator), Lupo Pasini, M. (Creator) & Eisenbach, M. (Creator), Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States), May 18 2023
Dataset
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ORNL_AISD_NiPt
Karabin, M. (Creator), Lupo Pasini, M. (Creator) & Eisenbach, M. (Creator), Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States), Mar 1 2023
Dataset
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SARS-CoV2 Protein-Ligand Simulation Dataset: Layer 1 (Simulation Initial Conditions and Parameters)
Smith, M. D. (Creator), Rogers, D. (Creator), Vermaas, J. (Creator) & Smith, J. C. (Creator), Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States), Jan 20 2021
Dataset