Projects per year
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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
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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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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
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Next Generation Multi-Scale Quantum Simul. Software for Strongly Corr. Materials
Maier, T. (PI)
09/15/06 → 06/30/11
Project: Research
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Chlorine gas and anion radical reactivity in molten salts and the link to chlorobasicity
Nguyen, H. H., Gibson, L. D., Emerson, M. S., Borah, B., Roy, S., Bryantsev, V. S. & Margulis, C. J., Jan 22 2025, In: Physical Chemistry Chemical Physics. 27, 8, p. 4290-4297 8 p.Research output: Contribution to journal › Article › peer-review
Open Access1 Scopus citations -
Computing chemical potentials with machine-learning-accelerated simulations to accurately predict thermodynamic properties of molten salts
Gibson, L. D., Chahal, R. & Bryantsev, V. S., 2025, (Accepted/In press) In: Chemical Science.Research output: Contribution to journal › Article › peer-review
Open Access -
Crystalline-symmetry-protected Majorana modes in coupled quantum dots
Pandey, B., Alvarez, G., Dagotto, E. & Zhang, R. X., Jan 2025, In: Physical Review Research. 7, 1, L012022.Research output: Contribution to journal › Article › peer-review
Open Access2 Scopus citations
Datasets
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GDB-9-Ex: Quantum chemical prediction of UV/Vis absorption spectra for GDB-9 molecules
Lupo Pasini, M. (Creator), Yoo, P. (Creator), Mehta, K. (Creator) & Irle, S. (Creator), Constellation by Oak Ridge Leadership Computing Facility (OLCF), Nov 22 2022
Dataset
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Novel Boron Nitride MXenes as Promising Energy Storage Materials
Muraleedharan, M. G. (Creator) & Kent, P. (Creator), Constellation by Oak Ridge Leadership Computing Facility (OLCF), Jun 14 2022
DOI: 10.13139/ORNLNCCS/1871170
Dataset
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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), Constellation by Oak Ridge Leadership Computing Facility (OLCF), Jan 12 2023
Dataset