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  • 8 Similar Profiles
Density functional theory Chemical Compounds
embedding Physics & Astronomy
density functional theory Physics & Astronomy
Wave functions Chemical Compounds
Carbon Monoxide Chemical Compounds
Oxidation Engineering & Materials Science
wave functions Physics & Astronomy
Methanol Engineering & Materials Science

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Projects 2012 2021

Research Output 2006 2020

  • 21 Article
  • 1 Conference contribution
  • 1 Short survey

Absolutely Localized Projection-Based Embedding for Excited States

Wen, X., Graham, D. S., Chulhai, D. V. & Goodpaster, J. D., Jan 14 2020, In : Journal of Chemical Theory and Computation. 16, 1, p. 385-398 14 p.

Research output: Contribution to journalArticle

Excited states
Density functional theory
density functional theory

Carbodiimide Synthesis via Ti-Catalyzed Nitrene Transfer from Diazenes to Isocyanides

Beaumier, E. P., McGreal, M. E., Pancoast, A. R., Wilson, R. H., Moore, J. T., Graziano, B. J., Goodpaster, J. D. & Tonks, I. A., Dec 6 2019, In : ACS Catalysis. 9, 12, p. 11753-11762 10 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)

Fully Quantum Embedding with Density Functional Theory for Full Configuration Interaction Quantum Monte Carlo

Petras, H. R., Graham, D. S., Ramadugu, S. K., Goodpaster, J. D. & Shepherd, J. J., Oct 8 2019, In : Journal of Chemical Theory and Computation. 15, 10, p. 5332-5342 11 p.

Research output: Contribution to journalArticle

Discrete Fourier transforms
configuration interaction
Density functional theory

Plasmon-Driven C-N Bond Cleavage across a Series of Viologen Derivatives

Brooks, J. L., Chulhai, D. V., Yu, Z., Goodpaster, J. D. & Frontiera, R. R., Dec 5 2019, In : Journal of Physical Chemistry C. 123, 48, p. 29306-29313 8 p.

Research output: Contribution to journalArticle

Chemical reactions
chemical reactions
1 Citation (Scopus)

Theoretical Chemistry Answers Bimolecular Signaling Debate in [4Fe4S] Proteins

Goodpaster, J. D., Jan 10 2019, In : Chem. 5, 1, p. 12-14 3 p.

Research output: Contribution to journalShort survey

Charge transfer