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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SI2-SSE: A Software Element for Neutrino Radiation Hydrodynamics in GenASiS
Budiardja, R. (PI) & Mezz@tennesseeedu, A. M. (CoPI)
09/1/15 → 08/31/19
Project: Research
Research output
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Neural operator accelerated atomistic to continuum concurrent multiscale simulations of viscoelasticity
Sohail, T., Liu, B. & Ghosh, S., Jan 1 2027, In: Computer Methods in Applied Mechanics and Engineering. 463, 119433.Research output: Contribution to journal › Article › peer-review
Open Access -
Actinium–DOTA coordination in water from hybrid ML/MM: Structure, free energies, and water-exchange pathways
Vant, J., Khan, S., Ngo, V., Bykov, D. & Bhowmik, D., Jun 2026, In: Artificial Intelligence Chemistry. 4, 1, 100125.Research output: Contribution to journal › Article › peer-review
Open Access -
A data-efficient machine-learning approach for modeling the photodynamics of all-trans hexatriene based on multireference configuration interaction calculations
dos Santos, L. G. F., Chagas, J. C. V., Martyka, M., Dral, P. O., Barbatti, M., Machado, F. B. C., Messerly, R. A. & Lischka, H., 2026, (Accepted/In press) In: Faraday Discussions.Research output: Contribution to journal › Article › peer-review
Open Access1 Scopus citations
Datasets
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NbTaV_BCC_SolidSolution_128atoms_VASP6
Lupo Pasini, M. (Creator), Samolyuk, G. (Creator), Eisenbach, M. (Creator), Choi, J. Y. (Creator) & Yang, Y. (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), Nov 30 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
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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