Kameron Jorgensen
- Courses5
- Reviews5
- School: Texas A&M International University
- Campus:
- Department: Chemistry
- Email address: Join to see
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Location:
5201 University Blvd
Laredo, TX - 78041 - Dates at Texas A&M International University: March 2017 - May 2019
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Biography
Texas A&M International University - Chemistry
Experience
University of North Texas
Thesis/Dissertation Fellow
I recently defended my dissertation titled "Thermochemistry investigations via the correlation consistent Composite Approach (ccCA)".
University of North Texas
Research Assistant
Research Assistant
Advisor: Regents Prof. Angela K. Wilson
Physical/computational chemistry research group focused on the application and method development of ab initio computational chemistry methods to investigate structure, bonding and thermodynamics.
Serve as system administrator for computational resources used by a 21-member research group. Responsible for computer maintenance issues and training of new research group members.
Research Agenda
Research in three primary areas:
Development and enhancement of the correlation consistent Composite Approach for the prediction of organic species energetics (NSF-sponsored)
Determination of the optimal geometry optimization technique for use with the composite method developed in our group, the correlation consistent Composite Approach (ccCA).
Reduction of computational cost with the use of Local Møller-Plesset (LMP2). Investigation into the percent correlation energy obtained with the various domains extensions (e.g., strong, close, distant). Complete basis set extrapolation of correlation energies using various domain extensions with local-MP2 to determine recovered correlation energy compared to MP2.
Extending the application of the correlation consistent Composite Approach (ccCA)
Application of ccCA in the determination of nitrogen-containing compound thermochemistry to aid in the prediction of enhanced performance explosive materials.
Utilization of ccCA in the highly accurate calculation of thermochemical properties for organosulfur compounds using various thermochemical pathways (i.e., atomization and hypohomodesmotic reactions).
Carbon dioxide reactivity (DOE-sponsored)
Investigation of the fundamental interactions of carbon dioxide to aid in carbon dioxide capture technologies. Determination of binding modes for carbon capture with modified organic amine compounds.Texas A&M International University
Chemistry Instructor
Kameron worked at Texas A&M International University as a Chemistry Instructor
Texas A&M International University
Pre-Med Advisor
Kameron worked at Texas A&M International University as a Pre-Med Advisor
Texas A&M International University
Associate Professor of Chemistry
Kameron worked at Texas A&M International University as a Associate Professor of Chemistry
Texas A&M International University
Assistant Professor Of Chemistry
Kameron worked at Texas A&M International University as a Assistant Professor Of Chemistry
Michigan State University
Assistant Professor (Summer Research Scientist)
Kameron worked at Michigan State University as a Assistant Professor (Summer Research Scientist)
Education
University of North Texas
Ph.D.
Chemistry - Physical Chemistry
Theoretical and computational chemist.University of North Texas
Thesis/Dissertation Fellow
I recently defended my dissertation titled "Thermochemistry investigations via the correlation consistent Composite Approach (ccCA)".University of North Texas
Research Assistant
Research Assistant Advisor: Regents Prof. Angela K. Wilson Physical/computational chemistry research group focused on the application and method development of ab initio computational chemistry methods to investigate structure, bonding and thermodynamics. Serve as system administrator for computational resources used by a 21-member research group. Responsible for computer maintenance issues and training of new research group members. Research Agenda Research in three primary areas: Development and enhancement of the correlation consistent Composite Approach for the prediction of organic species energetics (NSF-sponsored) Determination of the optimal geometry optimization technique for use with the composite method developed in our group, the correlation consistent Composite Approach (ccCA). Reduction of computational cost with the use of Local Møller-Plesset (LMP2). Investigation into the percent correlation energy obtained with the various domains extensions (e.g., strong, close, distant). Complete basis set extrapolation of correlation energies using various domain extensions with local-MP2 to determine recovered correlation energy compared to MP2. Extending the application of the correlation consistent Composite Approach (ccCA) Application of ccCA in the determination of nitrogen-containing compound thermochemistry to aid in the prediction of enhanced performance explosive materials. Utilization of ccCA in the highly accurate calculation of thermochemical properties for organosulfur compounds using various thermochemical pathways (i.e., atomization and hypohomodesmotic reactions). Carbon dioxide reactivity (DOE-sponsored) Investigation of the fundamental interactions of carbon dioxide to aid in carbon dioxide capture technologies. Determination of binding modes for carbon capture with modified organic amine compounds.Texas A&M University-Corpus Christi
B.S.
Chemistry
Publications
Theoretical study of bromine halocarbons: Accurate enthalpies of formation
Computational and Theoretical Chemistry
The gas phase enthalpies of formation of sixty-five C1 and C2 bromine compounds have been calculated using G3, G4, the correlation consistent Composite Approach (ccCA) and CCSD(T)/CBS. Several compounds investigated have importance in atmospheric chemistry due to their global warming potentials. Compounds investigated include chlorine and fluorine containing bromine compounds, and bromine hydrocarbons. Computational methods have been compared to experimental and theoretical values when available. All methods investigated calculate enthalpies of formation that are in agreement with available ATcT, each with a greater than 0.999 R2 value and mean absolute deviations (MADs) of 1.2 kcal/mol, 0.6 kcal/mol, 0.7 kcal/mol, and 0.6 kcal/mol for G3, G4, ccCA, and CCSD(T), respectively. The importance of molecular spin-orbit corrections is noted. The molecular spin-orbit correction for tetrabromomethane increased the enthalpy of formation by 2.7 kcal/mol to an enthalpy of formation of 27.5 kcal/mol when using CCSD(T)/CBS.
Theoretical study of bromine halocarbons: Accurate enthalpies of formation
Computational and Theoretical Chemistry
The gas phase enthalpies of formation of sixty-five C1 and C2 bromine compounds have been calculated using G3, G4, the correlation consistent Composite Approach (ccCA) and CCSD(T)/CBS. Several compounds investigated have importance in atmospheric chemistry due to their global warming potentials. Compounds investigated include chlorine and fluorine containing bromine compounds, and bromine hydrocarbons. Computational methods have been compared to experimental and theoretical values when available. All methods investigated calculate enthalpies of formation that are in agreement with available ATcT, each with a greater than 0.999 R2 value and mean absolute deviations (MADs) of 1.2 kcal/mol, 0.6 kcal/mol, 0.7 kcal/mol, and 0.6 kcal/mol for G3, G4, ccCA, and CCSD(T), respectively. The importance of molecular spin-orbit corrections is noted. The molecular spin-orbit correction for tetrabromomethane increased the enthalpy of formation by 2.7 kcal/mol to an enthalpy of formation of 27.5 kcal/mol when using CCSD(T)/CBS.
Complete basis set limits of local second-order Møller–Plesset perturbation theory
Molecular Physics
The performance of local Møller–Plesset second-order perturbation theory (LMP2) and the impact of domain choice upon accuracy for a series of correlation consistent basis sets have been examined. MP2 correlation energies were calculated for 31 molecules ranging from 4 to 26 atoms, and containing up to 10 non-hydrogen atoms. The correlation energies were extrapolated to the complete basis set (CBS) limit using various schemes for comparison. The percent CPU savings for the local MP2 calculations as compared with conventional MP2 calculations are provided.
Theoretical study of bromine halocarbons: Accurate enthalpies of formation
Computational and Theoretical Chemistry
The gas phase enthalpies of formation of sixty-five C1 and C2 bromine compounds have been calculated using G3, G4, the correlation consistent Composite Approach (ccCA) and CCSD(T)/CBS. Several compounds investigated have importance in atmospheric chemistry due to their global warming potentials. Compounds investigated include chlorine and fluorine containing bromine compounds, and bromine hydrocarbons. Computational methods have been compared to experimental and theoretical values when available. All methods investigated calculate enthalpies of formation that are in agreement with available ATcT, each with a greater than 0.999 R2 value and mean absolute deviations (MADs) of 1.2 kcal/mol, 0.6 kcal/mol, 0.7 kcal/mol, and 0.6 kcal/mol for G3, G4, ccCA, and CCSD(T), respectively. The importance of molecular spin-orbit corrections is noted. The molecular spin-orbit correction for tetrabromomethane increased the enthalpy of formation by 2.7 kcal/mol to an enthalpy of formation of 27.5 kcal/mol when using CCSD(T)/CBS.
Complete basis set limits of local second-order Møller–Plesset perturbation theory
Molecular Physics
The performance of local Møller–Plesset second-order perturbation theory (LMP2) and the impact of domain choice upon accuracy for a series of correlation consistent basis sets have been examined. MP2 correlation energies were calculated for 31 molecules ranging from 4 to 26 atoms, and containing up to 10 non-hydrogen atoms. The correlation energies were extrapolated to the complete basis set (CBS) limit using various schemes for comparison. The percent CPU savings for the local MP2 calculations as compared with conventional MP2 calculations are provided.
CO2-formatics: How do proteins bind carbon dioxide?
Journal of Chemical Information and Modeling
The rising atmospheric concentration of CO2 has motivated researchers to seek routes for improved utilization, increased mitigation, and enhanced sequestration of this greenhouse gas. Through a combination of bioinformatics, molecular modeling, and first-principles quantum mechanics the binding of carbon dioxide to proteins is analyzed. It is concluded that acid/base interactions are the principal chemical force by which CO2 is bound inside proteins. With respect to regular secondary structural elements, β-sheets show a marked preference for CO2 binding compared to α-helices. The data also support the inference that while either or both oxygens of CO2 are generally tightly bound in the protein environment, the carbon is much less “sequestered.” First principles and more approximate modeling techniques are assessed for quantifying CO2 binding thermodynamics.
Theoretical study of bromine halocarbons: Accurate enthalpies of formation
Computational and Theoretical Chemistry
The gas phase enthalpies of formation of sixty-five C1 and C2 bromine compounds have been calculated using G3, G4, the correlation consistent Composite Approach (ccCA) and CCSD(T)/CBS. Several compounds investigated have importance in atmospheric chemistry due to their global warming potentials. Compounds investigated include chlorine and fluorine containing bromine compounds, and bromine hydrocarbons. Computational methods have been compared to experimental and theoretical values when available. All methods investigated calculate enthalpies of formation that are in agreement with available ATcT, each with a greater than 0.999 R2 value and mean absolute deviations (MADs) of 1.2 kcal/mol, 0.6 kcal/mol, 0.7 kcal/mol, and 0.6 kcal/mol for G3, G4, ccCA, and CCSD(T), respectively. The importance of molecular spin-orbit corrections is noted. The molecular spin-orbit correction for tetrabromomethane increased the enthalpy of formation by 2.7 kcal/mol to an enthalpy of formation of 27.5 kcal/mol when using CCSD(T)/CBS.
Complete basis set limits of local second-order Møller–Plesset perturbation theory
Molecular Physics
The performance of local Møller–Plesset second-order perturbation theory (LMP2) and the impact of domain choice upon accuracy for a series of correlation consistent basis sets have been examined. MP2 correlation energies were calculated for 31 molecules ranging from 4 to 26 atoms, and containing up to 10 non-hydrogen atoms. The correlation energies were extrapolated to the complete basis set (CBS) limit using various schemes for comparison. The percent CPU savings for the local MP2 calculations as compared with conventional MP2 calculations are provided.
CO2-formatics: How do proteins bind carbon dioxide?
Journal of Chemical Information and Modeling
The rising atmospheric concentration of CO2 has motivated researchers to seek routes for improved utilization, increased mitigation, and enhanced sequestration of this greenhouse gas. Through a combination of bioinformatics, molecular modeling, and first-principles quantum mechanics the binding of carbon dioxide to proteins is analyzed. It is concluded that acid/base interactions are the principal chemical force by which CO2 is bound inside proteins. With respect to regular secondary structural elements, β-sheets show a marked preference for CO2 binding compared to α-helices. The data also support the inference that while either or both oxygens of CO2 are generally tightly bound in the protein environment, the carbon is much less “sequestered.” First principles and more approximate modeling techniques are assessed for quantifying CO2 binding thermodynamics.
Interaction energies of CO2•amine complexes: Effects of amine substituents
The Journal of Physical Chemistry A.
To focus on the identification of potential alternative amine carbon capture compounds, CO2 with methyl, silyl, and trifluoromethyl, monosubstituted and disubstituted amine compounds were studied. Interaction energies of these CO2·amine complexes were determined via two methods: (a) an ab initio composite method, the correlation consistent composite approach (ccCA), to determine interaction energies and (b) density functional theories, B3LYP/aug-cc-pVTZ and B97D/aug-cc-pVTZ. Substituent effects on the interaction energies were examined by interchanging electron donating and electron withdrawing substituents on the amine compounds. The calculations suggested two different binding modes, hydrogen bonding and acid–base interactions, which arise from the modification of the amine substituents, echoing previous work by our group on modeling protein·CO2 interactions. Recommendations have been noted for the development of improved amine scrubber complexes.
Theoretical study of bromine halocarbons: Accurate enthalpies of formation
Computational and Theoretical Chemistry
The gas phase enthalpies of formation of sixty-five C1 and C2 bromine compounds have been calculated using G3, G4, the correlation consistent Composite Approach (ccCA) and CCSD(T)/CBS. Several compounds investigated have importance in atmospheric chemistry due to their global warming potentials. Compounds investigated include chlorine and fluorine containing bromine compounds, and bromine hydrocarbons. Computational methods have been compared to experimental and theoretical values when available. All methods investigated calculate enthalpies of formation that are in agreement with available ATcT, each with a greater than 0.999 R2 value and mean absolute deviations (MADs) of 1.2 kcal/mol, 0.6 kcal/mol, 0.7 kcal/mol, and 0.6 kcal/mol for G3, G4, ccCA, and CCSD(T), respectively. The importance of molecular spin-orbit corrections is noted. The molecular spin-orbit correction for tetrabromomethane increased the enthalpy of formation by 2.7 kcal/mol to an enthalpy of formation of 27.5 kcal/mol when using CCSD(T)/CBS.
Complete basis set limits of local second-order Møller–Plesset perturbation theory
Molecular Physics
The performance of local Møller–Plesset second-order perturbation theory (LMP2) and the impact of domain choice upon accuracy for a series of correlation consistent basis sets have been examined. MP2 correlation energies were calculated for 31 molecules ranging from 4 to 26 atoms, and containing up to 10 non-hydrogen atoms. The correlation energies were extrapolated to the complete basis set (CBS) limit using various schemes for comparison. The percent CPU savings for the local MP2 calculations as compared with conventional MP2 calculations are provided.
CO2-formatics: How do proteins bind carbon dioxide?
Journal of Chemical Information and Modeling
The rising atmospheric concentration of CO2 has motivated researchers to seek routes for improved utilization, increased mitigation, and enhanced sequestration of this greenhouse gas. Through a combination of bioinformatics, molecular modeling, and first-principles quantum mechanics the binding of carbon dioxide to proteins is analyzed. It is concluded that acid/base interactions are the principal chemical force by which CO2 is bound inside proteins. With respect to regular secondary structural elements, β-sheets show a marked preference for CO2 binding compared to α-helices. The data also support the inference that while either or both oxygens of CO2 are generally tightly bound in the protein environment, the carbon is much less “sequestered.” First principles and more approximate modeling techniques are assessed for quantifying CO2 binding thermodynamics.
Interaction energies of CO2•amine complexes: Effects of amine substituents
The Journal of Physical Chemistry A.
To focus on the identification of potential alternative amine carbon capture compounds, CO2 with methyl, silyl, and trifluoromethyl, monosubstituted and disubstituted amine compounds were studied. Interaction energies of these CO2·amine complexes were determined via two methods: (a) an ab initio composite method, the correlation consistent composite approach (ccCA), to determine interaction energies and (b) density functional theories, B3LYP/aug-cc-pVTZ and B97D/aug-cc-pVTZ. Substituent effects on the interaction energies were examined by interchanging electron donating and electron withdrawing substituents on the amine compounds. The calculations suggested two different binding modes, hydrogen bonding and acid–base interactions, which arise from the modification of the amine substituents, echoing previous work by our group on modeling protein·CO2 interactions. Recommendations have been noted for the development of improved amine scrubber complexes.
Enthalpies of formation for organosulfur compounds: Atomization energy and hypohomodesmotic reaction schemes via ab initio composite methods
Computational and Theoretical Chemistry
Hypohomodesmotic reaction schemes, as described by Wheeler et al. [J. Am. Chem. Soc. 131 (2009) 2547] for the determination of enthalpies of formation (ΔHf,298) for hydrocarbons, have been extended to include sulfur. The impact of hypohomodesmotic schemes, in comparison to the atomization energy approach, upon the determination of enthalpies of formation for organosulfur compounds has been assessed. The gas phase ΔHf,298 of 43 organosulfur compounds have been calculated using the correlation consistent Composite Approach (ccCA), Gaussian-3 (G3), and Gaussian-4 (G4) methodologies using proposed hypohomodesmotic reaction mechanisms and an atomization energy approach. Effects of method and basis set combinations for these schemes have also been assessed.
Theoretical study of bromine halocarbons: Accurate enthalpies of formation
Computational and Theoretical Chemistry
The gas phase enthalpies of formation of sixty-five C1 and C2 bromine compounds have been calculated using G3, G4, the correlation consistent Composite Approach (ccCA) and CCSD(T)/CBS. Several compounds investigated have importance in atmospheric chemistry due to their global warming potentials. Compounds investigated include chlorine and fluorine containing bromine compounds, and bromine hydrocarbons. Computational methods have been compared to experimental and theoretical values when available. All methods investigated calculate enthalpies of formation that are in agreement with available ATcT, each with a greater than 0.999 R2 value and mean absolute deviations (MADs) of 1.2 kcal/mol, 0.6 kcal/mol, 0.7 kcal/mol, and 0.6 kcal/mol for G3, G4, ccCA, and CCSD(T), respectively. The importance of molecular spin-orbit corrections is noted. The molecular spin-orbit correction for tetrabromomethane increased the enthalpy of formation by 2.7 kcal/mol to an enthalpy of formation of 27.5 kcal/mol when using CCSD(T)/CBS.
Complete basis set limits of local second-order Møller–Plesset perturbation theory
Molecular Physics
The performance of local Møller–Plesset second-order perturbation theory (LMP2) and the impact of domain choice upon accuracy for a series of correlation consistent basis sets have been examined. MP2 correlation energies were calculated for 31 molecules ranging from 4 to 26 atoms, and containing up to 10 non-hydrogen atoms. The correlation energies were extrapolated to the complete basis set (CBS) limit using various schemes for comparison. The percent CPU savings for the local MP2 calculations as compared with conventional MP2 calculations are provided.
CO2-formatics: How do proteins bind carbon dioxide?
Journal of Chemical Information and Modeling
The rising atmospheric concentration of CO2 has motivated researchers to seek routes for improved utilization, increased mitigation, and enhanced sequestration of this greenhouse gas. Through a combination of bioinformatics, molecular modeling, and first-principles quantum mechanics the binding of carbon dioxide to proteins is analyzed. It is concluded that acid/base interactions are the principal chemical force by which CO2 is bound inside proteins. With respect to regular secondary structural elements, β-sheets show a marked preference for CO2 binding compared to α-helices. The data also support the inference that while either or both oxygens of CO2 are generally tightly bound in the protein environment, the carbon is much less “sequestered.” First principles and more approximate modeling techniques are assessed for quantifying CO2 binding thermodynamics.
Interaction energies of CO2•amine complexes: Effects of amine substituents
The Journal of Physical Chemistry A.
To focus on the identification of potential alternative amine carbon capture compounds, CO2 with methyl, silyl, and trifluoromethyl, monosubstituted and disubstituted amine compounds were studied. Interaction energies of these CO2·amine complexes were determined via two methods: (a) an ab initio composite method, the correlation consistent composite approach (ccCA), to determine interaction energies and (b) density functional theories, B3LYP/aug-cc-pVTZ and B97D/aug-cc-pVTZ. Substituent effects on the interaction energies were examined by interchanging electron donating and electron withdrawing substituents on the amine compounds. The calculations suggested two different binding modes, hydrogen bonding and acid–base interactions, which arise from the modification of the amine substituents, echoing previous work by our group on modeling protein·CO2 interactions. Recommendations have been noted for the development of improved amine scrubber complexes.
Enthalpies of formation for organosulfur compounds: Atomization energy and hypohomodesmotic reaction schemes via ab initio composite methods
Computational and Theoretical Chemistry
Hypohomodesmotic reaction schemes, as described by Wheeler et al. [J. Am. Chem. Soc. 131 (2009) 2547] for the determination of enthalpies of formation (ΔHf,298) for hydrocarbons, have been extended to include sulfur. The impact of hypohomodesmotic schemes, in comparison to the atomization energy approach, upon the determination of enthalpies of formation for organosulfur compounds has been assessed. The gas phase ΔHf,298 of 43 organosulfur compounds have been calculated using the correlation consistent Composite Approach (ccCA), Gaussian-3 (G3), and Gaussian-4 (G4) methodologies using proposed hypohomodesmotic reaction mechanisms and an atomization energy approach. Effects of method and basis set combinations for these schemes have also been assessed.
Highly Energetic Nitrogen Species: Reliable Energetics via the correlation consistent Composite Approach (ccCA)
Journal of Hazarous Materials
Gas-phase enthalpies of formation (ΔHf(g)°) have been determined for 40 nitrogen-containing compounds at 298 K. Three ab initio composite methods have been compared in their abilities to quantitatively determine ΔHf(g)°; the G3, G3(MP2), and correlation consistent Composite Approach (ccCA) methodologies. The ccCA method resulted in a mean absolute deviation (MAD) of 1.1 kcal mol−1 when compared to available experimental values. The comparable G3(MP2) method resulted in a MAD of 1.8 kcal mol−1, while the G3 method resulted in a MAD of 1.2 kcal mol−1. As a result of their comparable accuracies, the ccCA and G3 methods have been utilized to predict the ΔHf(g)° of five energetic but highly endothermic tetrazine-containing compounds with potential applications as insensitive high explosives.
