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Carlos H. Borca
Group Position: Postdoctoral Fellow
Postdoc, Princeton
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

``Octopus, a Computational Framework for Exploring Light-driven Phenomena and Quantum Dynamics in Extended and Finite Systems,'' N. Tancogne-Dejean, M. J. T. Oliveira, X. Andrade, H. Appel, C. H. Borca, Breton. G. Le, F. Buchholz, A. Castro, S. Corni, A. A. Correa, Giovannini. U. De, A. Delgado, F. G. Bich, J. Flick, G. Gil, A. Gomez, N. Helbig, H. Hübener, R. Jestädt, J. Jornet-Somoza, A. H. Larsen, I. Lebedeva, M. Lüders, M. A. L. Marques, S. T. Ohlmann, S. Pipolo, M. Rampp, C. A. Rozzi, D. A. Strubbe, S. A. Sato, C. Schäfer, I. Theophilou, A. Welden, and A. Rubio, J. Chem. Phys. 152, 124119 (2020) (doi: 10.1063/1.5142502)

``Molecular Dynamics of a Water-Absorbent Nanoscale Material Based On Chitosan,'' C. H. Borca and C. A. Arango, J. Phys. Chem. B 120, 3754-3764 (2016) (doi: 10.1021/acs.jpcb.5b11230)

``Domain Separation in Density Functional Theory,'' M. A. Mosquera, L. O. Jones, C. H. Borca, M. A. Ratner, and G. C. Schatz, J. Phys. Chem. A 123, 4785-4795 (2019) (doi: 10.1021/acs.jpca.9b01173)

``Ground-State Charge Transfer: Lithium-Benzene and the Role of Hartree-Fock Exchange,'' C. H. Borca, L. V. Slipchenko, and A. Wasserman, J. Phys. Chem. A 120, 8190-8198 (2016) (doi: 10.1021/acs.jpca.6b09014)

``Connection Between Hybrid Functionals and Importance of the Local Density Approximation,'' M. A. Mosquera, C. H. Borca, M. A. Ratner, and G. C. Schatz, J. Phys. Chem. A 120, 1605-1612 (2016) (doi: 10.1021/acs.jpca.5b10864)

``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)

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