Rémi Maurice moves back to Nancy, France.
He received a permanent positon as Researcher at CNRS France. Congratulations Rémi and good luck!
News
Stay up to date with the happenings of the Gagliardi group!
Found 367 Results
David Semrouni’s paper on Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe(II) appears on the Journal of Chemical Theory and Computations.
Laura gave a talk at the Gordon Conference on Electron Distribution and Chemical Bonding, Les Diablerets, Switzerland, June 2-7.
Josh Borycz and Remi Maurice attended the 2013 Midwest Theoretical Chemistry Conference
Josh Borycz and Remi Maurice attended the 2013 Midwest Theoretical Chemistry Conference May 29-31, 2013 at Urbana, Illinois. Remi gave a talk, and Josh presented a poster.
Research on the reactivity potential of metal-organic frameworks published in the Journal of the American Chemical Society
Research from the Nanoporous Materials Genome Center focused on the reactivity potential of metal-organic frameworks has been published in the Journal of the American Chemical Society.
Giovanni Li Manni successfully defended his PhD.
Giovanni Li Manni successfully defended his PhD on New Methods to Treat Strongly Correlated Systems. Congratulations!
Laura, Prof. Connie Lu, graduate student Paul “Alex” Rudd, undergraduate Shengsi “Mike” Liu, postdoc Nora Planas, and Eckhard Bill, Ph.D., from the Max Planck Institute of Chemical Energy Conversion, have teamed up to understand how different first-row transition metals can bond to one another in a recent publication entitled, “Multiple Metal Bonds in Iron-Chromium Complexes.”
Laura Gagliardi has been been invited to join the JACS Editorial Advisory Board for a three year term starting on January 1, 2013.
Members of the Gagliardi group recently publised an article in Nature Chemistry entitled, “Ab initio carbon capture in open-site metal-organic frameworks.”
During the formation of metal-organic frameworks (MOFs), metal centres can coordinate with the intended organic linkers, but also with solvent molecules. In this case, subsequent activation by removal of the solvent molecules creates unsaturated ‘open’ metal sites known to have a strong affinity for CO2 molecules, but their interactions are still poorly understood. Common force fields typically underestimate by as much as two orders of magnitude the adsorption of CO2 in open-site Mg-MOF-74, which has emerged as a promising MOF for CO2 capture. Here we present a systematic procedure to generate force fields using high-level quantum chemical calculations. Monte Carlo simulations based on an ab initio force field generated for CO2 in Mg-MOF-74 shed some light on the interpretation of thermodynamic data from flue gas in this material. The force field describes accurately the chemistry of the open metal sites, and is transferable to other structures. This approach may serve in molecular simulations in general and in the study of fluid-solid interactions.