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  • 10 Similar Profiles
Density functional theory Chemical Compounds
embedding Physics & Astronomy
Wave functions Chemical Compounds
density functional theory Physics & Astronomy
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

  • 16 Article
  • 1 Conference contribution
  • 1 Short survey
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
9 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
12 Citations (Scopus)
Time varying systems
Wave functions
embedding
Density functional theory
projection
6 Citations (Scopus)
Wave functions
embedding
Density functional theory
wave functions
density functional theory
38 Citations (Scopus)

Mechanistic insights into electrochemical reduction of CO2 over Ag using density functional theory and transport models

Singh, M. R., Goodpaster, J. D., Weber, A. Z., Head-Gordon, M. & Bell, A. T., Oct 17 2017, In : Proceedings of the National Academy of Sciences of the United States of America. 114, 42, p. E8812-E8821

Research output: Contribution to journalArticle

Electrodes
Carbon Monoxide
Physical Phenomena
Partial Pressure
Observation