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  • 16 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
Methanol Engineering & Materials Science
wave functions Physics & Astronomy

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Projects 2012 2021

Research Output 2006 2019

  • 17 Article
  • 1 Conference contribution
  • 1 Short survey

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
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
16 Citations (Scopus)

Mechanism of Ti-Catalyzed Oxidative Nitrene Transfer in [2 + 2 + 1] Pyrrole Synthesis from Alkynes and Azobenzene

Davis-Gilbert, Z. W., Wen, X., Goodpaster, J. D. & Tonks, I., Jun 13 2018, In : Journal of the American Chemical Society. 140, 23, p. 7267-7281 15 p.

Research output: Contribution to journalArticle

Pyrroles
Azobenzene
Alkynes
Kinetics
Regioselectivity
14 Citations (Scopus)
Time varying systems
Wave functions
embedding
Density functional theory
projection
8 Citations (Scopus)
Wave functions
embedding
Density functional theory
wave functions
density functional theory