Projects per year
Fingerprint
Dive into the research topics where Computational Chemistry and Nanomaterial 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
-
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
-
Joint Computational and Neutron/X-ray Scattering Studies of High-Temperature Superconductors
Maier, T. (PI) & Dai, P. (CoPI)
09/1/13 → 08/31/17
Project: Research
-
Next Generation Multi-Scale Quantum Simul. Software for Strongly Corr. Materials
Maier, T. (PI)
09/15/06 → 06/30/11
Project: Research
-
Adsorption of hydroxamic acid ligands for improved extraction of rare earth elements from monazite ores
Zhou, M., Gibson, L. D., Stamberga, D., Islam, M. F., Popovs, I., Einkauf, J. D., Thiele, N. A., Sacci, R. L., Doughty, B., Bocharova, V. & Bryantsev, V. S., Jan 15 2026, In: Journal of Colloid and Interface Science. 702, 138887.Research output: Contribution to journal › Article › peer-review
-
Acidities of MgO surface sites: implications for the formation mechanism of Mg(OH)2
Adapa, S., Yuan, K., Evans, B. R., Weber, J., Irle, S., Anovitz, L. M. & Stack, A. G., Aug 20 2025, In: Journal of Materials Chemistry A. 13, 33, p. 27367-27376 10 p.Research output: Contribution to journal › Article › peer-review
Open Access -
A hybrid calorimetry-simulation model of mixing enthalpy for molten salt
Goncharov, V. G., Smith, W., Li, J., Eakin, J. A., Reinhart, E. D., Boncella, J., Gibson, L. D., Bryantsev, V. S., Gong, R., Shang, S. L., Liu, Z. K., Xu, H., Clark, A. & Guo, X., Dec 2025, In: Communications Chemistry. 8, 1, 300.Research output: Contribution to journal › Article › peer-review
Open Access
Datasets
-
ORNL_AISD-Ex: Quantum chemical prediction of UV/Vis absorption spectra for over 10 million organic molecules
Lupo Pasini, M. (Creator), Mehta, K. (Creator), Yoo, P. (Creator) & Irle, S. (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 12 2023
Dataset
-
ORNL_AISD_NiNb
Jung, G. (Creator), Lupo Pasini, M. (Creator) & Irle, S. (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), Oct 11 2022
Dataset
-
AISD HOMO-LUMO
Blanchard, A. E. (Creator), Gounley, J. (Creator), Bhowmik, D. (Creator), Yoo, P. (Creator) & Irle, S. (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 25 2022
DOI: 10.13139/ORNLNCCS/1869409
Dataset