Barry E. Moore II, PhD

312 Schenley Place, 4420 Bayard St, Pittsburgh, PA 15213
(412) 383-3426 •


University at Buffalo, The State University of New York
Ph.D. - Chemistry
Molecular Response Properties Summer School
5 Day Workshop
Sustainable Software for Chemistry and Materials: Software Summer School
Intensive 2 Week Program
The State University of New York at Fredonia
Bachelor of Science - Chemistry

Work Experience

Center for Research Computing, University of Pittsburgh
Technical Lead; Research Assistant Professor
University at Buffalo, State University of New York
Research Assistant
University at Buffalo, State University of New York
Teaching Assistant
State University of New York at Fredonia
Analytical Chemist

Conferences & Presentations

Honors & Awards

University at Buffalo, State University of New York
State University of New York at Fredonia


Research & Publications

  1. Gendron, F.; Moore II, B,; Cador, O.; Pointillart, F.; Autschbach, J.; Le Guennic, B. Ab Initio Study of Circular Dichroism and Circularly Polarized Luminescence of Spin-Allowed and Spin-Forbidden Transitions: From Organic Ketones to Lanthanide Complexes. J. Chem. Theory Comput. 2019, 15, 4140-4155.
  2. Kitamura, G.; Chung, C. Y.; Moore II, B. Ankle Fracture Detection Utilizing a Convolutional Neural Network Ensemble Implemented with a Small Sample, De Novo Training, and Multiview Incorporation. J. Digit. Imaging 2019, 32, 672-677
  3. Moore II, B.; Schrader, R.; Kowalski, K.; Autschbach, J. Electronic π-to-π* Excitations of Rhodamine Dyes Exhibit a Time-Dependent Kohn–Sham Theory “Cyanine Problem”. ChemistryOpen 2017, 6, 385-392.
  4. Bensalah-Ledoux, A.; Pitrat, D.; Reynaldo, T.; Srebro-Hooper, M.; Moore II, B.; Autschbach, J,; Crassous, J.; Guy, S.; Guy, L. Large-Scale Synthesis of Helicene-Like Molecules for the Design of Enantiopure Thin Films with Strong Chiroptical Activity. Chem. Eur. J. 2016, 22, 3333-3346.
  5. Srebro, M.; Anger, E.; Moore II, B.; Vanthuyne, N.; Roussel, C.; Réau, R.; Autschbach, J.; Crassous, J. Ruthenium-Grafted Vinylhelicenes: Chiroptical Properties and Redox Switching. Chem. Eur. J. 2015, 21, 17100-17115.
  6. Moore II, B.; Sun, H.; Govind, N.; Kowalski, K.; Autschbach, J. Charge-Transfer vs. Charge-Transfer-Like Excitations Revisited. J. Chem. Theory. Comput. 2015, 11, 3305-3320.
  7. Saleh, N.; Moore II, B.; Srebro, M.; Vanthuyne, N.; Toupet, L.; Williams, J. A. G.; Roussel, C.; Deol, K. K.; Muller, G.; Autschbach, J.; Crassous, J. Acid/Base-Triggered Switching of Circularly Polarized Luminescence and Electronic Circular Dichroism in Organic and Organometallic Helicenes. Chem. Eur. J. 2015, 21, 1673-1681.
  8. Moore II, B.; Charaf-Eddin, A.; Planchat, A.; Adamo, C.; Autschbach, J.; Jacquemin, D. Electronic Band Shapes Calculated with Optimally Tuned Range-Separated Hybrid Functionals. J. Chem. Theory Comput. 2014, 10, 4599-4608.
  9. Jacquemin, D.; Moore II, B.; Planchat, A.; Adamo, C.; Autschbach, J. Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0-0 Electronic Excitation Energies. J. Chem. Theory Comput. 2014, 10, 1677-1685.
  10. Moore II, B.; Autschbach, J. Longest-Wavelength Electronic Excitations of Linear Cyanines: The Role of Electron Delocalization and of Approximations in Time-Dependent Density Functional Theory. J. Chem. Theory Comput. 2013, 9, 4991-5003.
  11. Moore II, B.; Srebro, M.; Autschbach, J. Analysis of Optical Activity in Terms of Bonds and Lone-Pairs: The Exceptionally Large Optical Rotation of Norbornenone. J. Chem. Theory Comput. 2012, 8, 4336-4346.
  12. Pandrala, M.; Li, F.; Wallace, L.; Steel, P. J.; Moore II, B.; Autschbach, J.; Collins, J. G.; Keene, F. R. Iridium (III) Complexes Containing 1,10-Phenanthroline and Derivatives: Synthetic, Stereochemical, and Structural Studies, and Their Antimicrobial Activity. Aust. J. Chem. 2013, 66, 1065-1073.
  13. Moore II, B.; Autschbach, J. Density Functional Study of Tetraphenylporphyrin Long-Range Exciton Coupling. ChemistryOpen 2012, 1, 184-194.