If you made any changes in Pure, your changes will be visible here soon.

Fingerprint The Fingerprint is created by mining the titles and abstracts of the person's research outputs and projects/funding awards to create an index of weighted terms from discipline-specific thesauri.

  • 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

Network Recent external collaboration on country level. Dive into details by clicking on the dots.

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
embedding
Density functional theory
projection
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

Carbodiimides
Cyanides
Ligands
Azobenzene
Azides
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

initiators
Discrete Fourier transforms
embedding
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

Viologens
cleavage
Derivatives
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

DNA
Proteins
Oxidation-Reduction
protein
Charge transfer