*Underlined names are undergraduate students.
S.C. North, K.R. Jorgensen, J. Pricetolstoy, A.K. Wilson, "Population analysis and the effects of Gaussian basis set quality and quantum mechanical approach: main group through heavy element species" Frontiers Chemistry, Section Theoretical and Computational Chemistry, 2023, April 19; 11:1152500, 1-20.
K.R. Jorgensen, M. Cadena, “Theoretical Study of Bromine Halocarbons: Accurate Enthalpies of Formation”. Computational and Theoretical Chemistry, 2018, October 1; 1141: 66-73
K.R. Jorgensen, V.V. Ramasesh, S. Hannibal, N.J. DeYonker, A.K. Wilson, “Complete basis set limits of local second-order Møller–Plesset perturbation theory”. Molecular Physics, Invited Article, 2013, May 26; 111(9-11): 1178-89
K.R. Jorgensen, T.R. Cundari, and A.K. Wilson, “Interaction Energies of CO2•Amine Complexes: Effects of Amine Substituents”. The Journal of Physical Chemistry A., 2012, Oct 25; 116(42): 10403-11
K.R. Jorgensen, and A.K. Wilson, “Comment on the Paper ‘Extensive Theoretical Studies of a New Energetic Material: Tetrazino-tetrazine-tetraoxide (TTTO)’ by Xinli Song, Jicun Li, Hua Hou, and Baoshan Wang”, Journal of Computational Chemistry, 2012, Sep 15; 33(24): 1967-8
K.R. Jorgensen, and A.K. Wilson, “Enthalpies of formation for organosulfur compounds: Atomization energy and hypohomodesmotic reaction schemes via ab initio composite methods”, Computational and Theoretical Chemistry, 2012, July 1; 991: 1–12.
K.R. Jorgensen, G. Oyedepo, A.K. Wilson, “Highly Energetic Nitrogen Species: Reliable Energetics via the correlation consistent Composite Approach (ccCA)”, Journal of Hazardous Materials, 2011, Feb 15; 186(1): 583-9
T.R. Cundari, A.K. Wilson, M. Drummond, H.M. Gonzalez, K.R. Jorgensen, S. Payne, J. Braunfeld, M. De Jesus, V. Johnson, “CO2-formatics: How do proteins bind carbon dioxide?", Journal of Chemical Information and Modeling, 2009, Aug 25; 49(9): 2111-5
Funded Proposals External
Department of Defense Research and Education Program for Historically Black Colleges and Universities and Minority-Serving Institutions Equipment/Instrumentation, “TAMIU STEM High-End Computational Resource,” PI – Tobin, K.; Co-PI Jorgensen, K.R.; Co-PI Bennett, M.E.; Co-PI Ganta, D; Co-PI Kilburn, J.; Co-PI Mendez, M.; Co-PI Lin, R., $307,795.00, 2019
Extreme Science and Engineering Discovery Environment (XSEDE) Educational Allocation, “Molecular Modeling CHEM4499 TAMIU”, PI – Jorgensen, K. R., (50000SUs on San Diego Supercomputer Center (SDSC) Dell Cluster with Intel Haswell Processors(Comet), ~$932.00) CHE180068, 2018
NSF-EAR Instrumentation and Facilities, “Acquisition of a high performance computational cluster to support climate change research at Texas A&M International University”, PI – Tobin, K., Co-PI – Jorgensen, K. R., ($74,104.00), NSF-EAR1636769, 2017 – 2020
U.S. Department of Education, “Engineering and Science Improvement and Retention Enhancement (MSEIP-ESIRE),” PI – Tashtoush, T.; Co-PI – Jorgensen, K. R.; Co-PI – Tobin, K.; Khasawneh, M.; Co-PI – Hasan, M., ($703,838), Department of Education, 2017-2020.
Xsede Start-up Research Allocation, “Investigations Towards Antibacterial Development: Triclosan Derivatives”, PI – Jorgensen, K. R., (50000 SUs on SDSC Dell Cluster with Intel Haswell Processors(Comet), ~$1,841.00) CHE170069, 2017 – 2018
HRSA/HCOP, “UTMB HCOP 2015: Health Careers Opportunity Program”, PI – Jorgensen, K. R., ($12,000.00), University of Texas Medical Branch – HRSA/HCOP, 2015
Xsede Educational Allocation, “CHEM 4399 “Computational Chemistry””, PI – Jorgensen, K. R., (50000SUs on SDSC Appro with Intel Sandy Bridge Cluster), TG-CHE140017, 2014 – 2015
Xsede Startup Research Allocation, “Theoretical Determinations of the Heats of Formation of Perhalogenated Compounds”, PI – Jorgensen, K. R., (100000SUs on SDSC Appro with Intel Sandy Bridge Cluster), TG-CHE130127, 2013 – 2015
Funded Proposals Internal
University Research Grant, TAMIU, “Thermochemical properties of Chlorofluorocarbons: A quantum mechanics investigation”, PI – Jorgensen, K. R., ($10,000.00) 2018 – 2019
University Research Grant, TAMIU, “Theoretical study on novel energetic nitrogen containing compounds”, PI – Jorgensen, K. R., ($8,000.00), 2017 – 2018
University Research Grant, TAMIU, “Brominated halocarbons: modeling toward accurate thermochemical properties”, PI – Jorgensen, K. R., ($10,000.00), 2016 – 2017
University Travel Grant, “Towards accurate enthalpies of formation: Fluorinated, chlorinated, and brominated halocarbons”, PI – Jorgensen, K. R., $1,750.00, Texas A&M International University, 2015 – 2016
National
“Thermochemistry of C1 and C2 bromo compounds via connectivity-based reaction schemes and ab initio composite methods”, Presentation, National American Chemical Society Meeting, Orlando, FL, Spring 2019
“Deriving partial atomic charge from population analysis schemes: Effects of basis set quality and quantum mechanical approach”, Presentation, National American Chemical Society Meeting, New Orleans, LA, Spring 2018
“Predictions of brominated halocarbon bond dissociation energies via ab initio methods”, Poster, National American Chemical Society Meeting, New Orleans, LA, Spring 2018
“Ab initio study on enthalpies of formation for organofluorine compounds”, Presentation, National American Chemical Society Meeting, San Francisco, CA, Spring 2017
“Bond dissociation enthalpies of halomethanes, haloethanes, and haloacetylene”, Poster, National American Chemical Society Meeting, San Francisco, CA, Spring 2017
“Theoretical study of fluorinated, chlorinated, and brominated halocarbons”, Presentation, Theory and Applications of Computational Chemistry, International Conference, Seattle, WA, Fall 2016
“Ab initio study of halocarbons”, Presentation, 249th ACS National Meeting, Denver, CO, Spring 2015
“Thermochemical properties of greenhouse gases: Perhalocarbons and hydrohalocarbons”, Presentation (Invited), 18th Annual Green Chemistry ACS Conference, N. Bethesda, MD, Summer 2014
“Thermochemical study of perhalocarbons”, Presentation, 247th ACS National Meeting, Dallas, TX, Spring 2014
“Enthalpies of formation for organophosphorus compounds via the correlation consistent composite approach”, Presentation, 245th ACS National Meeting, New Orleans, LA, Spring 2013
“Local second-order Møller-Plesset perturbation theory: Investigation of complete basis set limits and domain choice”, Presentation, 243rd ACS National Meeting, San Diego, CA, Spring 2012
“Ab initio study on interaction energies of CO2 amine complexes: Effects of amine substituents”, Presentation, 243rd ACS National Meeting, San Diego, CA, Spring 2012
“Enthalpies of formation for organosulfur compounds: Atomization energy and hypohomodesmotic reaction schemes”, Poster, 243rd ACS National Meeting, San Diego, CA, Spring 2012
“Reaction pathways for accurate thermochemistry of organosulfur compounds”, Poster, 24th Austin Symposium on Molecular Structure and Dynamics at Dallas, Dallas, TX, Spring 2012
“CO2 binding in proteins: Modeling towards sequestration”, Presentation, 239th ACS National Meeting, San Francisco, CA, Spring 2010
“High energy nitrogen species: Reliable energetics via the correlation consistent Composite Approach (ccCA)”, Poster, 238th ACS National Meeting, Washington, DC, Fall 2009
“Fundamental Chemistry of Carbon Dioxide Interactions: Aid Environmental Chemistry and Sequestering of Greenhouse Gas”, Poster, ACS Summer School, Colorado School of Mines, Golden, CO, Summer 2009
Regional
“Career Pathway to Success”, TexPREP, TAMIU, Laredo, TX, Summer 2019
“Enthalpies of Formation for Perhalocarbons”, Presentation, Southwest Regional Meeting ACS, Ft. Worth, TX, Fall 2014
“Developing a Vision for Your Future in Science”, Presentation, BUILD Symposium, Texas A&M University – Corpus Christi, Corpus Christi, TX, Spring 2014
“Amine scrubbers: Substituent effects on CO2 interactions”, Poster, South Western Theoretical Chemistry Conference (SWTCC), Texas A&M University, Bryan, TX, Fall 2012
“Recovery of correlation energy via local ab initio methods”, Presentation, ACS Meeting in Miniature, University of Dallas, Dallas, TX, Spring 2012
“Exploring Reaction Pathways for Organic Sulfur Compounds via Ab Initio Composite Methods”, Poster, South Western Theoretical Chemistry Conference (SWTCC), Texas Tech University, Lubbock, TX, Fall 2011
“Thermochemical pathways: An organosulfur study via ab initio composite methods”, Presentation, ACS Meeting in Miniature, Tarleton State University, Stephenville, TX, Spring 2011
“Highly energetic nitrogen species: Reliable energetic via the correlation consistent Composite Approach”, Poster, Departmental Research Presentation, University of North Texas, Denton, TX, Spring 2011
“CO2-Formatics: How Do Proteins Bind Carbon Dioxide?”, Poster, Chemistry Centennial Celebration, University of North Texas, Denton, TX, Fall 2010
“Fundamental chemistry of CO2 interactions: Aiding in the sequestration/mitigation of greenhouse gases”, Poster, South Western Theoretical Chemistry Conference (SWTCC), University of North Texas, Denton, TX, Fall 2010
“Investigation of potential CO2 capture agents”, Presentation, ACS Meeting in Miniature, University of Texas (Dallas), Dallas, TX, Spring 2010
“Ab initio strategies for the prediction of thermochemical properties of highly energetic nitrogen species”, Presentation, ACS Meeting in Miniature, University of North Texas, Denton, TX, Spring 2009