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Laura participated to the 5th Solvay Conference on Chemistry – Computational Modeling: From Chemistry to Materials to Biology.
She gave a statement on “Modeling functional materials with electronic structure theories.
Dragan Conić visits Gagliardi group!
Dragan Conić, a Ph.D. student at the Department of Chemistry at KU Leuven in Belgium, joins the group as a visiting scholar during Fall 2019 to collaborate with Gagliardi Group members on a computational study of metal-organic frameworks (MOFs).Welcome, Dragan!
Laura has received the American Chemical Society’s 2020 Peter Debye Award in Physical Chemistry.
She is honored for her leadership in developing and applying quantum mechanical electronic structure methods to multi-configurational problems in bonding, catalysis, and inorganometallic chemistry.
Gagliardi group publishes multiple papers!
Three papers were accepted in the first week of August:
- Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis
- Spin State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method
- Hydrogen Atom or Proton Coupled Electron Transfer? C-H Bond Activation by Transition Metal Oxides
Laura has been elected as a member to the International Academy of Quantum Molecular Science (IAQMS).
The IAQMS is an international scientific society, covering applications of quantum theory, including chemistry and chemical physics. IAQMS members are chosen because of their distinguished scientific work, and their leadership in the application of quantum mechanics to the study of molecules and macromolecules.
Gagliardi group presents at 7th Annual OpenMolcas Developers’ Workshop!
The 7th Annual OpenMolcas Developers’ Workshop took place on June 12-14, 2019 at the University of Minnesota. The workshop consisted of a mixture of technical and scientific reports from Molcas developers, scientific perspectives from Molcas users, and discussion sessions. Many Gagliardi group members presented, including Carlo Alberto Gaggioli, Matthew Hermes, Riddhish Pandharkar, Thais Scott, and Prachi Sharma. The workshop was sponsored by Molcas and by the Inorganometallic Catalyst Design Center. It was hosted by the Minnesota Supercomputing Institute.
Sam Stoneburner successfully defended his doctoral thesis!
On June 11, graduate student, Sam Stoneburner successfully defended his doctoral thesis, “Accurate quantum mechanical study of singlet-triplet gaps in organic radicals and of metal catecholates for air separation in metal organic frameworks.”Dr. Stoneburner will head next to a faculty position at Messiah College in Pennsylvania. Congratulations, Sam!
Eight undergraduate students are participating in the 2019 Summer Theoretical Chemistry Research Fellowship program,
Eight undergraduate students are participating in the 2019 Summer Theoretical Chemistry Research Fellowship program, hosted by the Chemical Theory Center (CTC), including 4 in the Gagliardi Group – Janey Lin (Mount Holyoke College), Erica Mitchell (Taylor University), Samuel Powell (Ohio Northern University), and Claire Shugart (Carlton College).
Gagliardi group hosts a summer high school student.
High School student, Maddy Oakes has joined the group this summer and will primarily work on understanding noncovalent interactions in supramolecular systems.Welcome, Maddy!