Thomas Cundari
Appearances
DateApril 15, 2021Frustrated Lewis pairs (FLP) are an important advancement in metal-free catalysis. FLPs activate a variety of small molecules, notably dihydrogen. Methane activation, however, has not been reported despite it being an abundant chemical feedstock…Presenter
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SESSION: UNDERGRADUATE RESEARCH POSTERS: COMPUTATIONAL CHEMISTRY:Presenter
Pepperdine University
DateApril 5, 2021SESSION: UNDERGRADUATE RESEARCH AT THE FRONTIERS OF INORGANIC CHEMISTRY:Presenter
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DateApril 12, 2021A DFT study was initiated to map the basicity of 111 metal nitride complexes of 3d and 4d metals: V, Cr, Mn, Mo, Tc and Ru. All complexes were gathered from the Cambridge Structural Database and have a single terminal nitride ligand…Presenter
Student, University of North TexasSpeaker
DateApril 16, 2021A catalytic cycle for C-H amination from an organoazide complex was analyzed using DFT to give insight into how geometric factors may influence enantioselectivity and the thermodynamic profile of the reaction…Presenter
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DateApril 14, 2021There has been discussion as to whether or not π-loading is a real phenomenon, how significant it may be, and if so, is its influence overstated? Π-loading is defined by Wigley as the weakening of transition metal-ligand π-bonds through competition for the M dπ – E pπ molecular orbitals in systems…Presenter
NSF-Graduate Research Fellow, University of North Texas, Denton, TXSpeaker
DateApril 14, 2021A quantum chemical study has been conducted to analyze a-olefin dimerization and trimerization by zirconium catalysts based on boratabenzene ligands, SCHEME 1…Presenter
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DateApril 13, 2021The photophysical properties of some photoactive d8 nickel(II) complexes are modeled…Presenter
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DateApril 13, 2021Methane activation and functionalization still poses a challenge to make this abundant alkane, the primary component of natural gas, into a more useful and economic resource…Presenter
Graduate Student, University of North TexasSpeakers
SESSION: COMP POSTER SESSION:Presenter
Student, Texas Woman's UniversitySpeakers
- DateAugust 22, 2021Biomimetic modeling is a useful tool for studying enzymatic systems by creating synthetic analogues of an enzyme’s active site…
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- DateAugust 23, 2021Having a highly selective and reasonable catalyst for hydrogenating alkynes, especially acetylene, to alkenes would be an asset for hydrocarbon processing and industrial catalysis. In addition, utilizing a 3d metal in place of a more expensive noble metal would be more economical…
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Graduate Student, University of North TexasSpeaker
- DateMarch 20, 2022The state of the art in experimental quantum bits (qubits), the analogue of a classical computational bit, requires extreme conditions, like mK temperatures since quantum decoherence is too fragile to maintain at higher temperatures. We will model a different kind of qubit based on phosphorescence…
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- DateMarch 20, 2022The use of electrocatalytic methods for nitrogen fixation as an improvement over the Haber-Bosch process has garnered great interest over the past few years with a myriad of materials being investigated, under a whole host of conditions (pH, temperature, etc.)…
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- DateMarch 20, 2022Carbon-hydrogen bond activation, especially for light and inert alkanes like methane, is a useful process in catalysis, which can convert these high energy content bonds into more valuable functional groups…
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- DateMarch 20, 2022Having a highly selective and reasonable catalyst for reducing light alkynes, especially acetylene, to the corresponding alkene would be an asset for natural hydrocarbon processing and industrial catalysis…
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Graduate Student, University of North TexasSpeaker
- DateMarch 21, 2022The selective catalytic functionalization of C–H bonds of hydrocarbons remains one of the foremost challenges facing synthetic chemists. Processes that convert C–H bonds of simple hydrocarbons into new C–C bonds are particularly important…
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- DateAugust 23, 2022We will focus on the applications of computational chemistry to further optimize exploring the chemical space of Frustrated Lewis Pairs in methane activation, which has not been experimentally reported…
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- DateAugust 23, 2022The state of the art in experimental quantum bits (qubits), the analogue of a classical computational bit, requires extreme conditions, like mK temperatures since quantum decoherence is too fragile to maintain at higher temperatures. We will model a different kind of qubit based on phosphorescence…
Presenter
- DateAugust 23, 2022Simulating photophysical properties of inorganic and organic complexes have been made easier by the quantum chemistry package known as ORCA (especially in the latest versions from 5.0 and on)…
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- DateAugust 23, 2022The ammonia decomposition reaction is considered as a candidate for the basis of a promising future fuel technology, with ammonia – widely available from fertilizer synthesis – acting as a dihydrogen source/carrier…
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Student, University of North TexasSpeaker
Computational study of cobalt oxynitride electrocatalyst for ammonia production | Poster Board #2369
DateAugust 21, 2022One of the most important methods for the reduction of dinitrogen to ammonia is the Haber-Bosch process and this reaction is vital to agriculture and currently consumes ~2% of global energy…Presenter
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- DateAugust 21, 2022Methane is a highly stable molecule, with strong C–H bonds, and hence difficult to activate. Currently, methane conversion occurs via a two-step, indirect process that is energy intensive, expensive, and environmentally unfavorable…
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- The electrocatalytic nitrogen reduction reaction (NRR) is of significant interest as an environmentally friendly method for NH3 production for agricultural and clean energy applications…
- Application of several tetradentate chelates to first row transition metals has led to diverse chemistry. Diamide-diimide chelates (dadin-, Medadin-, pdidan-) and hemilabile diamides (bidan-) have shown a varied array of reactivity with small molecules and oxidants…
- The electrocatalytic nitrogen reduction reaction (NRR) is of significant interest as an environmentally friendly method for NH3 production for agricultural and clean energy applications…
- : [CATL] Division of Catalysis Science & Technology
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Associate Professor, University of MaineYale UniversityAssociate Professor, Johns Hopkins UniversityGraduate Students, Johns Hopkins UniversityJohns Hopkins UniversitySr Research Advisor, Eli Lilly & Company - : [CATL] Division of Catalysis Science & Technology
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Associate Professor, University of MaineUniversity of Maryland at College ParkSeton Hall UniversityHong Kong University of Science and TechnologyProfessor, Technical University of DenmarkDanmarks Tekniske UniversitetWashington University in St. LouisUniversity of South DakotaUniv of VirginiaSenior Scientific Advisor, Enamine Ltd.Senior Scientific Advisor, EnamineLong Island UniversityChemical Engineer, Pacific Northwest National LaboratoryPacific Northwest National LaboratoryResearch Associate, Brookhaven National LaboratoryJose A. Rodriguez, PhDSenior Scientist, Chemistry DepartmentPostdoctoral Research Associate, Pacific Northwest National LaboratoryArgonne National LaboratoryNorthwestern UniversityArgonne National LaboratoryUniversity of Central Florida - The electrocatalytic nitrogen reduction reaction (NRR) is of significant interest as an environmentally friendly method for NH3 production for agricultural and clean energy applications…
- : [CATL] Division of Catalysis Science & Technology
Speakers
Associate Professor, University of MaineYale UniversityAssociate Professor, Johns Hopkins UniversityGraduate Students, Johns Hopkins UniversityJohns Hopkins UniversitySr Research Advisor, Eli Lilly & Company - : [CATL] Division of Catalysis Science & Technology
Speakers
Associate Professor, University of MaineUniversity of Maryland at College ParkSeton Hall UniversityHong Kong University of Science and TechnologyProfessor, Technical University of DenmarkDanmarks Tekniske UniversitetWashington University in St. LouisUniversity of South DakotaUniv of VirginiaSenior Scientific Advisor, Enamine Ltd.Senior Scientific Advisor, EnamineLong Island UniversityChemical Engineer, Pacific Northwest National LaboratoryPacific Northwest National LaboratoryResearch Associate, Brookhaven National LaboratoryJose A. Rodriguez, PhDSenior Scientist, Chemistry DepartmentPostdoctoral Research Associate, Pacific Northwest National LaboratoryArgonne National LaboratoryNorthwestern UniversityArgonne National LaboratoryUniversity of Central Florida - : [CHED] Division of Chemical Education
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Professor, University of KansasLouisiana Tech UniversityGraduate Student, Louisiana Tech UniversityBrigham Young UniversityAssistant Professor of Chemistry, University of Massachusetts BostonAssociate Professor, Ohio Northern UniversityN Carolina State UniversityProfessor and Welch Chair in Chemistry, University of North TexasProfessor, University of St ThomasUniversity of North TexasUniversity of North TexasBryan Nell, Ph.D.Assistant Professor of Chemistry, Ripon CollegeUndergraduate Researcher - The electrocatalytic nitrogen reduction reaction (NRR) is of significant interest as an environmentally friendly method for NH3 production for agricultural and clean energy applications…
- : [CATL] Division of Catalysis Science & Technology
Speakers
Associate Professor, University of MaineYale UniversityAssociate Professor, Johns Hopkins UniversityGraduate Students, Johns Hopkins UniversityJohns Hopkins UniversitySr Research Advisor, Eli Lilly & Company - : [CATL] Division of Catalysis Science & Technology
Speakers
Associate Professor, University of MaineUniversity of Maryland at College ParkSeton Hall UniversityHong Kong University of Science and TechnologyProfessor, Technical University of DenmarkDanmarks Tekniske UniversitetWashington University in St. LouisUniversity of South DakotaUniv of VirginiaSenior Scientific Advisor, Enamine Ltd.Senior Scientific Advisor, EnamineLong Island UniversityChemical Engineer, Pacific Northwest National LaboratoryPacific Northwest National LaboratoryResearch Associate, Brookhaven National LaboratoryJose A. Rodriguez, PhDSenior Scientist, Chemistry DepartmentPostdoctoral Research Associate, Pacific Northwest National LaboratoryArgonne National LaboratoryNorthwestern UniversityArgonne National LaboratoryUniversity of Central Florida - : [CHED] Division of Chemical Education
Speakers
Professor, University of KansasLouisiana Tech UniversityGraduate Student, Louisiana Tech UniversityBrigham Young UniversityAssistant Professor of Chemistry, University of Massachusetts BostonAssociate Professor, Ohio Northern UniversityN Carolina State UniversityProfessor and Welch Chair in Chemistry, University of North TexasProfessor, University of St ThomasUniversity of North TexasUniversity of North TexasBryan Nell, Ph.D.Assistant Professor of Chemistry, Ripon CollegeUndergraduate Researcher - The electrocatalytic nitrogen reduction reaction (NRR) is of significant interest as an environmentally friendly method for NH3 production for agricultural and clean energy applications…
- : [CATL] Division of Catalysis Science & Technology
Speakers
Associate Professor, University of MaineYale UniversityAssociate Professor, Johns Hopkins UniversityGraduate Students, Johns Hopkins UniversityJohns Hopkins UniversitySr Research Advisor, Eli Lilly & Company - : [CATL] Division of Catalysis Science & Technology
Speakers
Associate Professor, University of MaineUniversity of Maryland at College ParkSeton Hall UniversityHong Kong University of Science and TechnologyProfessor, Technical University of DenmarkDanmarks Tekniske UniversitetWashington University in St. LouisUniversity of South DakotaUniv of VirginiaSenior Scientific Advisor, Enamine Ltd.Senior Scientific Advisor, EnamineLong Island UniversityChemical Engineer, Pacific Northwest National LaboratoryPacific Northwest National LaboratoryResearch Associate, Brookhaven National LaboratoryJose A. Rodriguez, PhDSenior Scientist, Chemistry DepartmentPostdoctoral Research Associate, Pacific Northwest National LaboratoryArgonne National LaboratoryNorthwestern UniversityArgonne National LaboratoryUniversity of Central Florida - : [CHED] Division of Chemical Education
Speakers
Professor, University of KansasLouisiana Tech UniversityGraduate Student, Louisiana Tech UniversityBrigham Young UniversityAssistant Professor of Chemistry, University of Massachusetts BostonAssociate Professor, Ohio Northern UniversityN Carolina State UniversityProfessor and Welch Chair in Chemistry, University of North TexasProfessor, University of St ThomasUniversity of North TexasUniversity of North TexasBryan Nell, Ph.D.Assistant Professor of Chemistry, Ripon CollegeUndergraduate Researcher - DateMarch 29, 2023The electrocatalytic nitrogen reduction reaction (NRR) is of significant interest as an environmentally friendly method for NH3 production for agricultural and clean energy applications…
- DateMarch 28, 2023Currently, NH3 is mainly produced using the Haber-Bosh method. This method is energetically costly given the large quantities of fossil fuels needed to run systems at high temperatures and pressures…
- DateMarch 27, 2023The dicopper(II) dioxygen (Cu2O2) motif is ubiquitous in both enzymatic and abiological oxidation of C-H bonds. Critical to their catalytic role is the interconversion between the m-h2:h2-peroxo (P) and the _bis_-m-oxo (O) isomers…
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University of North TexasUniversity of North Texas - DateMarch 26, 2023Application of several tetradentate chelates to first row transition metals has led to diverse chemistry. Diamide-diimide chelates (dadin-, Medadin-, pdidan-) and hemilabile diamides (bidan-) have shown a varied array of reactivity with small molecules and oxidants…
- DateAugust 13, 2023The electrochemical nitrogen reduction reaction (NRR) is an environmentally and energy-friendly alternative to the Haber-Bosch process for the production of NH3, which currently accounts for ~ 2% of the world’s energy usage…
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