Sherrill Group Logo
Search the Sherrill Group

menu line

Return to Members
Carlos H. Borca
Group Position: Postdoctoral Fellow
Educational Background
  • Ph.D. in Chemistry (Purdue University - 2017 - West Lafayette, Indiana)
  • B.S. in Chemistry (Universidad del Valle - 2009 - Cali, Colombia)
PhD. Thesis

     Challenges in Molecular Modeling Engaged from Two Distinct Theoretical Perspectives

  • 2015 Outstanding Accomplishment Award: LLNL Students Symposium
  • 2014 Ely Lily Scholar
  • 2011 Colciencias Young Scientists and Innovators Fellow
Research Interests
  • Fragmentation Methods
  • Classical Molecular Dynamics
  • Density Functional Development
  • Excited-States Phenomena
Representative Publications

``Benchmark Coupled-Cluster Lattice Energy of Crystalline Benzene and Assessment of Multi-Level Approximations in the Many-Body Expansion,'' C. H. Borca, Z. L. Glick, D. P. Metcalf, L. A. Burns, and C. D. Sherrill, J. Chem. Phys. 158, 234102 (2023) (doi: 10.1063/5.0159410)

``Benchmarking Two-Body Contributions to Crystal Lattice Energies and a Range-Dependent Assessment of Approximate Methods,'' C. T. Sargent, D. P. Metcalf, Z. L. Glick, C. H. Borca, and C. D. Sherrill, J. Chem. Phys. 158, 054112 (2023) (doi: 10.1063/5.0141872)

``Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and Interoperability Among Computational Chemistry Programs,'' D. G. A. Smith, A. T. Lolinco, Z. L. Glick, J. Lee, A. Alenaizan, T. A. Barnes, C. H. Borca, R. Di Remigio, D. L. Dotson, S. Ehlert, A. G. Heide, M. F. Herbst, J. Hermann, C. B. Hicks, J. T. Horton, A. G. Hurtado, P. Kraus, H. Kruse, S. J. R. Lee, J. P. Misiewicz, L. N. Naden, F. Ramezanghorbani, M. Scheurer, J. B. Schriber, A. C. Simmonett, J. Steinmetzer, J. R. Wagner, L. Ward, M. Welborn, D. Atlarawy, J. Anwar, J. D. Chodera, A. Dreuw, H. T. Kulik, F. Liu, T. J. Martínez, D. A. Matthews, H. F. Schaefer, J. Šponer, J. T. Turney, L.-P. Wang, N. De Silva, R. A. King, J. F. Stanton, M. S. Gordon, T. L. Windus, C. D. Sherrill, and L. A. Burns, J. Chem. Phys. 155, 204801 (2021) (doi: 10.1063/5.0059356)

``X-ray Fiber Diffraction and Computational Analyses of Stacked Hexads in Supramolecular Polymers: Insight Into Self-Assembly in Water by Prospective Prebiotic Nucleobases,'' A. Alenaizan, C. H. Borca, S. C. Karunakaran, A. K. Kendall, Stubbs. G. , G. B. Schuster, C. D. Sherrill, and N. V. Hud, J. Am. Chem. Soc. 143, 6079-6094 (2021) (doi: 10.1002/chem.202004390)

``CrystaLattE: Automated Computation of Lattice Energies of Organic Crystals Exploiting the Many-Body Expansion to Achieve Dual-Level Parallelism,'' C. H. Borca, B. W. Bakr, L. A. Burns, and C. D. Sherrill, J. Chem. Phys. 151, 144103 (2019) (doi: 10.1063/1.5120520)

``Morphology of Organic Semiconductors Electrically Doped From Solution Using Phosphomolybdic Acid,'' T.-Y. Huang, F. A. Larrain, C. H. Borca, C. Fuentes-Hernandez, H. Yan, S. A. Schneider, W.-F. Chou, V. A. Rodriguez-Toro, H.-G. Steinrück, C. Cao, C. D. Sherrill, B. Kippelen, and M. F. Toney, Chem. Mater. 31, 6677-6683 (2019) (doi: 10.1021/acs.chemmater.9b01069)

© The Sherrill Group
Georgia Institute of Technology
Generated: 3-1-2024