Scientific Contributions

Patents

Issued

1. Adam J. Gormley, Matthew Tamasi, Shashank Kosuri, Michael Anthony Webb, Carlos Hernán Borca Paredes, Roshan Anit Patel. Method and Systems for a Machine-Assissted Discovery of Chondroitinase ABC Complexes Towards Sustained Neural Regeneration. US Patent US20240355410A1, filed April 25 of 2024, and issued October 24 of 2024.

Peer-reviewed Articles

Published

1. Martín A. Mosquera, Carlos H. Borca, Mark A. Ratner, and George C. Schatz. Connection Between Hybrid Functionals and Importance of the Local Density Approximation. The Journal of Physical Chemistry A, 2016, 120 (9), pp 1605-1612. DOI: 10.1021/acs.jpca.5b10864


2. Carlos H. Borca and Carlos A. Arango. Molecular Dynamics of a Water-Absorbent Nano-Scale Material Based on Chitosan. The Journal of Physical Chemistry B, 2016, 120 (15), pp 3754-3765. DOI: 10.1021/acs.jpcb.5b11230


3. Fulizi Xiong, Carlos H. Borca, Lyudmila V. Slipchenko, and Paul B. Shepson. Photochemical Degradation of Isoprene-derived 4,1-Nitrooxy Enal. Atmospheric Chemistry and Physics, 2016, 16, pp 5595-5610. DOI: 10.5194/acp-16-5595-2016


4. Laura I. Mosquera-Giraldo, Carlos H. Borca, Xiangtao Meng, Kevin J. Edgar, Lyudmila V. Slipchenko, and Lynne S. Taylor. Mechanistic Design of Chemically Diverse Polymers with Applications in Oral Drug Delivery. Biomacromolecules, 2016, 17 (11), pp 3659-3671. DOI: 10.1021/acs.biomac.6b01156


5. Carlos H. Borca, Lyudmila V. Slipchenko, and Adam Wasserman. Ground-State Charge Transfer: Lithium-Benzene and the Role of Hartree-Fock Exchange. The Journal of Physical Chemistry A, 2016, 120 (41) pp 8190-8198. DOI: 10.1021/acs.jpca.6b09014


6. Na Li, Laura I. Mosquera-Giraldo, Carlos H. Borca, James D. Ormes, Michael Lowinger, John D. Higgins, Lyudmila V. Slipchenko, and Lynne S. Taylor. A Comparison of the Crystallization Inhibition Properties of Bile Salts. Crystal Growth & Design, 2016, 16 (12) pp 7286-7300. DOI: 10.1021/acs.cgd.6b01470


7. Joel D. Rindelaub, Carlos H. Borca, Matt A. Hostetler, Mark A. Lipton, Lyudmila V. Slipchenko, and Paul B. Shepson. The Acid-Catalyzed Hydrolysis of an α-Pinene-Derived Organic Nitrate: Kinetics, Products, Reaction Mechanisms, and Atmospheric Impact. Atmospheric Chemistry and Physics, 2016, 16, pp 15425-15432. DOI: 10.5194/acp-16-15425-2016


8. Sarah F. Tyler, Eileen C. Judkins, Dmitry Morozov, Carlos H. Borca, Lyudmila V. Slipchenko, and David R. McMillin, To Be or Not to Be Symmetric: That is the Question for Potentially Active Vibronic Modes. Journal of Chemical Education, 2017, 94 (9), pp 1232-1237. DOI: 10.1021/acs.jchemed.7b00289


9. Naila A. Mugheirbi, Laura I. Mosquera-Giraldo, Carlos H. Borca, Lyudmila V. Slipchenko, and Lynne S. Taylor, Phase Behavior of Drug-Hydroxypropyl Methylcellulose Blends Produced from Various Solvent Systems: Mechanistic Understanding of the Role of Polymer using Experimental and Theoretical Methods. Molecular Pharmaceutics, 2018, 15 (8), pp 3236-3251. DOI: 10.1021/acs.molpharmaceut.8b00324


10. Laura I. Mosquera-Giraldo, Carlos H. Borca, Andrew S. Parker, Yifan Dong, Kevin J. Edgar, Stephen P. Beaudoin, Lyudmila V. Slipchenko, and Lynne S. Taylor, Crystallization Inhibition Properties of Cellulose Esters and Ethers for a Group of Chemically Diverse Drugs - Experimental and Computational Insight. Biomacromolecules, 2018, 19 (12), pp 4593-4606. DOI: 10.1021/acs.biomac.8b01280


11. Martín A. Mosquera, Leighton O. Jones, Carlos H. Borca, Mark A. Ratner, and George C. Schatz. Domain Separation in Density Functional Theory. The Journal of Physical Chemistry A, 2019, 123 (22) pp 4785-4795. DOI: 10.1021/acs.jpca.9b01173


12. Tzu-Yen Huang, Felipe A. Larraín, Carlos H. Borca, Canek Fuentes-Hernández, Hongping Yan, Sebastian Alexander Schneider, Wen-Fang Chou, Víctor A. Rodríguez-Toro, Hans-Georg Steinrueck, Chuntian Cao, Bernard J. Kippelen, C. David Sherrill, and Michael F. Toney. Morphology of Organic Semiconductors Electrically Doped from Solution Using Phosphomolybdic Acid. Chemistry of Materials, 2019, 31 (17) pp 6677-6683. DOI: 10.1021/acs.chemmater.9b01069


13. Carlos A. Echeverry-Gonzalez, Carlos E. Puerto-Galvis, Carlos H. Borca, Martín A. Mosquera, Andrés F. Luis-Robles, and Vladimir V. Kouznetsov. Optimization of the Synthesis of Quinoline-based Neutral Cyclometalated Iridium Complexes via Microwave Irradiation: Design of Light-harvesting and Emitting Complexes using Bulky Quinolines. Organic Chemistry Frontiers, 2019, 6 (19) pp 3374-3382. DOI: 10.1039/C9QO00870E


14. Carlos H. Borca, Brandon W. Bakr, Lori A. Burns, and C. David Sherrill. CrystaLattE: Automated Computation of Lattice Energies of Organic Crystals Exploiting the Many-body Expansion to Achieve Dual-level Parallelism. The Journal of Chemical Physics, 2019, 151 (14) 144103. DOI: 10.1063/1.5120520


15. Nicolas Tancogne-Dejean, Micael J. T. Oliveira, Xavier Andrade, Heiko Appel, Carlos H. Borca, Guillaume Le Breton, et. al. Octopus, a Framework for Exploring Ultrafast Electron Dynamics in Periodic and Isolated Systems. The Journal of Chemical Physics, 2020, 152 (12) 124119. DOI: 10.1063/1.5142502


16. Martín A. Mosquera, Leighton O. Jones, Carlos H. Borca, Mark A. Ratner, and George C. Schatz. Domain Separated Density Functional Theory for the Computation of Energy Barriers and Optical Excitations. The Journal of Physical Chemistry A, 2020, 124 (28) 5954−5962. DOI: 10.1021/acs.jpca.0c03596


17. Venecia R. Wilson, Naila A. Mugheirbi, Laura I. Mosquera-Giraldo, Dana Moseson, Daniel T. Smith, Diana Novo, Carlos H. Borca, Lyudmila V. Slipchenko, Kevin J. Edgar, Lynne S. Taylor. Interaction of Polymers with Enzalutamide Nanodroplets – Impact on Droplet Size and Induction Times. Molecular Pharmaceutics, 2021, 18 (3) 836-849. DOI: 10.1021/acs.molpharmaceut.0c00833


18. Asem Alenaizan, Carlos H. Borca, Suneesh Karunakaran, Amy K. Kendall, Gerald J. Stubbs, Gary B. Schuster, C. David Sherrill, and Nicholas V. Hud. X-ray Fiber Diffraction and Computational Analyses of Stacked Hexads in Supramolecular Polymers: Insight into Self-Assembly in Water by Prospective Prebiotic Nucleobases. Journal of the American Chemical Society, 2021, 143 (16), pp 6079-6094. DOI: 10.1021/jacs.0c12010


19. Daniel G. A. Smith, Annabelle T. Lolinco, Zachary L. Glick, Jiyoung Lee, Asem Alenaizan, Taylor A. Barnes, Carlos H. Borca, et. al. Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs. The Journal of Chemical Physics, 2021, 155 (20) 204801. DOI: 10.1063/5.0059356


20. Shashank Kosuri*, Carlos H. Borca*, Heloise Mugnier*, Matthew Tamasi, Roshan A. Patel, Isabel Perez, Zachary Finkel, Rene Schloss, Li Cai, Martin L. Yarmush, Michael A. Webb, Adam J. Gormley. Machine-Assisted Discovery of Chondroitinase ABC Complexes Towards Sustained Neural Regeneration. Advanced Healthcare Materials, 2022, 11 (10) 2102101. DOI: 10.1002/adhm.202102101


21. Roshan A. Patel, Carlos H. Borca, and Michael A. Webb. Featurization Strategies for Polymer Sequence or Composition Design by Machine Learning. Molecular Systems Design & Engineering, 2022, 7 (6) 661-676. DOI: 10.1039/D1ME00160D


22. Matthew J. Tamasi*, Roshan A. Patel*, Carlos H. Borca*, Shashank Kosuri*, Heloise Mugnier, Rahul Upadhya, N. Sanjeeva Murthy, Michael A. Webb, and Adam J. Gormley Machine Learning on a Robotic Platform for the Design of Polymer–Protein Hybrids. Advanced Materials, 2022, 34 (30) 2201809. DOI: 10.1002/adma.202201809


23. Roghayeh Imani, Carlos H. Borca, Meysam Pazoki, and Tomas Edvinsson. Excited-state Charge Polarization and Electronic Structure of Mixed-cation Halide Perovskites: the Role of Mixed Inorganic–organic Cations in CsFAPbI3. RSC Advances, 2022, 12 (39) 25415-25423. DOI: 10.1039/D2RA04513C


24. Caroline T. Sargent, Derek P. Metcalf, Zachary L. Glick, Carlos H. Borca, C. David Sherrill. Benchmarking Two-body Contributions to Crystal Lattice Energies and a Range-dependent Assessment of Approximate Methods. The Journal of Chemical Physics, 2023, 158 (5) 054112. DOI: 10.1063/5.0141872


25. Carlos H. Borca, Derek P. Metcalf, Zachary L. Glick, Lori A. Burns, and C. David Sherrill. Benchmark Coupled-cluster Lattice Energy of Crystalline Benzene, and Assessment of Multi-level Approximations in the Many-body Expansion. The Journal of Chemical Physics, 2023, 158 (23), 234102. DOI: 10.1063/5.0159410

* Denotes first co-authorship.

Non-scholarly Articles

Newsletters and Journals

• Elizabeth Millard. Breakthrough Spinal Injury Therapy With Help From AI and Robotics Medscape, April 29th of 2022


• Semir Sarajlic. Software Speedily Finds Lattice Energies Partnership for an Advanced Computing Environment (PACE) Newsletter, February 7th of 2020, pp. 9.


• Clara Vásquez-Mejía. Profile interview with Carlos Hernán Borca Paredes, Colombia Purdue Partnership, July of 2017.


• Carrie L. Martin. Students shine at summer poster symposium. Lawrence Livermore National Laboratory News Feed, August 11th of 2015.


• Juliana Ramírez Prado. Cerebros fugados: Estudiosos que brillan en el exterior. La República (Emprendedores), April 28th of 2014, pp. 8.


• Biomaterial, pharmacy researchers develop polymer to help oral medications reach bloodstream. Science Daily, August 27th of 2013.

Dissertations

Doctoral Thesis

• Carlos H. Borca, Challenges in Molecular Modeling Engaged from Two Distinct Theoretical Perspectives (Ph. D. Thesis). Purdue University, West Lafayette, Indiana, United States, 2017.

Undergraduate Thesis

• Carlos H. Borca, Computational Study of Interactions between Carbon Nanotube/DNA Hybrids and Simple Molecules Relevant for Chemical Sensing (Undergraduate Thesis). Universidad del Valle, Cali, Valle del Cauca, Colombia, 2009.