Reza Hemmati

Research Interest

  • Quantum chemistry
  • Electronic structure theory
  • Machine learning and deep learning in chemistry
  • Cheminformatics

Current Research

  • Coming now

Talks, Posters and Workshops

  • QCArchive: An Open-Source Ecosystem for Large-Scale Generation, Storage, and Sharing of Quantum Chemistry Data, ACS Fall 2024.
  • Basis set augmentation effects on complete-active-space extended Koopmans’s theorem method, Southeastern Theoretical Chemistry Association (SETCA), Virginia Tech, VA, 2024.
  • Evaluating the Active Site Substrate Interplay Between X-ray Crystal Structure and Molecular Dynamics in Chorismate Mutase, American Chemical Society, Fall 2022.
  • Unraveling chiral-self recognition using Symmetry-Adapted Perturbation Theory (SAPT) and its derivatives, Functional-group SAPT (F-SAPT) and F-SAPT difference analysis at the 10th Triennial Conference on Molecular Quantum Mechanics (MQM 2022), Virginia Tech, VA.
  • Unraveling chirl-self recognition using Functional-group symmetry-adapted perturbation theory (F-SAPT) and F-SAPT difference analysis, NOBCChE’s 49th Annual Meeting, New Orleans, Louisiana, 2022.
  • Chiral discrimination in the propylene oxide dimer and glycidol dimer case studies at the 50th Southeastern Theoretical Chemistry Association, Georgia Tech., GA, 2022.
  • A Case Study of Chorismate Mutase for Evaluating the Active-Site/Substrate Interplay Between X-ray Crystal Structure and Molecular Dynamics, at the Southeast-Southwest regional meeting of the National Organization for the Professional Advancement of Black Chemists and Chemical Engineers (NOBCChE), at Oxford, MS, 2022.
  • Chiral Self-Recognition: Interactions in the Glycidol Dimers, ACS Spring 2021.
  • Parallel Computing in Molecular Sciences Workshop at Stony Brook University, 2019.
  • An accurate benchmark description of chiral recognition in homo-and heterochiral dimers, 46th National Organization for the Professional Advancement of Black Chemists and Chemical Engineers (NOBCChE), at St. Louis, MO, USA, 2019.
  • Chiral discrimination by intermolecular interaction energies and vibrational spectroscopy in propylene oxide dimers, at Southeastern Theoretical Chemistry Association (SETCA), University of Tennessee , TN, USA, 2019.
  • Chiral Self Recognition: Hydrogen Bonds in Propylene Oxide Complexes, at Southeastern Theoretical Chemistry Association (SETCA), Louisiana State University, LA, USA, 2018.
  • An accurate benchmark description of chiral recognition in homo-and heterochiral dimers, Southeastern Theoretical Chemistry Association (SETCA), Florida State University, FL, USA, 2016.
  • 25th International Conference on Photonic, Electronic and Atomic Collisions, Phase controlled of the absorption and the dispersion spectrum via incoherent pumping field, XXV ICPEAC Freiburg, Germany, 2007.
  • 12th Conference of Optics and Photonics Society of Iran, Shiraz, Iran, 2006.