Current technologies for post-combustion carbon capture involve liquid amine absorption systems capable of binding CO2 from the gas stream, but the significant energy amount required to regenerate these amine-based solvents may be cost-prohibitive for many applications…
Dinitrogen functionalization under ambient conditions remains a challenge in the field of catalytic chemistry. Structures baring transitional metal center(s) have displayed interesting reactivities and have been suggested for the catalytic conversion of dinitrogen to ammonia…
Catalytic aziridination via the C2+N1 pathway with iron-tetracarbene have seen major improvements in the synthesis of aziridines. The C2+N1 pathway provides a mean to synthesizing aziridines with minimal carbon biproducts…
Dinitrogen functionalization under ambient conditions remains a challenge in the field of catalytic chemistry. Structures baring transitional metal center(s) have displayed interesting reactivities and have been suggested for the catalytic conversion of dinitrogen to ammonia…
Electrocatalytic proton reduction to form dihydrogen (H2) is an effective way to store energy in the form of chemical bonds. Many proton reduction catalysts utilize transition metals as active sites…
The data-driven computational methodology developed by our group combines quantum chemistry with machine learning (ML) to surpass size limitations of accurate but computationally demanding methods such as coupled-cluster (CC)…
Separation of CO2 from CH4 is an important step in the purification of raw natural gas; a separation that is in high demand as natural gas production and utilization continues to grow…
Carbon dioxide (CO2) comprises ~84% of greenhouse emissions each year in the U.S. To decrease these emissions, polymeric membranes are targeted as efficient means by which CO2 may be separated from other non-greenhouse gases; however, significant advances in membrane performance must be realized…
Post-Hartree-Fock methods, such as coupled-cluster singles and doubles (CCSD), provide accurate electronic energies for atoms and molecules, but scale as _N_6, where _N_ is the number of spin orbitals…
Separation of CO2 from CH4 is an important step in the purification of raw natural gas; a separation that is in high demand as natural gas production and utilization continues to grow…
Carbon dioxide (CO2) comprises ~84% of greenhouse emissions each year in the U.S. To decrease these emissions, polymeric membranes are targeted as efficient means by which CO2 may be separated from other non-greenhouse gases; however, significant advances in membrane performance must be realized…
High-valent metal-oxo species have attracted considerable interest due to their catalytic role in oxygenation reactions as active intermediates for C-H functionalization…
N-Heterocyclic Carbenes (NHCs) are strong donor ligands that can stabilizeatypical high oxidation states of first row transition metals. Previous examples of thesecomplexes include iron(IV) terminal imides and nitrides…
Coupled-cluster singles and doubles (CCSD) is a coupled-cluster formalism, truncated to include only the single (T1) and double (T2) electron excitations…
The field of chemical sciences has undergone a significant transformation in recent years with the emergence and proliferation of machine learning (ML). The application of ML has brought sweeping changes across multiple chemical domains, including drug discovery and material design…