Scientific Contributions

This page is out of date. Please refer to my Google Scholar profile for a more recent version.

Peer-reviewed Articles

Under Review


  1. Roshan A. Patel, Carlos H. Borca, and Michael A. Webb. Featurization Strategies for Polymer Sequence or Composition Design by Machine Learning. Under Review, 2022. DOI: https://doi.org/10.26434/chemrxiv-2021-m74c8

  2. Roghayeh Imani, Carlos H. Borca, and Meysam Pazoki. Excited-state charge polarization and electronic structure of CsxFAPbI3 for solar cell applications: the role of mixed-cation composition. Under Review, 2022.

  3. 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. Under Review, 2022. DOI: 10.26434/chemrxiv-2022-x2qdz

In press


  1. 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 (In press), 2022. DOI: 10.1002/adhm.202102101

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

In Preparation

Non-scholarly Articles

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Doctoral Thesis

Undergraduate Thesis