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<!DOCTYPE html>
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<title>Carlos H. Borca - Publications</title>
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<li><a href="index.html"/>Main</a></li>
<li><a href="about.html"/>About</a></li>
<li><a href="research.html"/>Research</a></li>
<li><a href="people.html"/>People</a></li>
<li><a href="publications.html"/><b>Publications</b></a></li>
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<li><a href="outreach.html"/>Outreach</a></li>
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<div class="publications" align="justify">
<center><h1>Scientific Contributions</h1></center>
<div class="research-images">
<center>
<img style="border: 1px solid; width: auto; height: 359px;"
title="MD of Hydrogels Featured in the Cover of JPC B"
src="research/JPCB.jpg"
alt="" hspace="5" vspace="5"/>
<img style="border: 1px solid; width: auto; height: 359px;"
title="CrystaLattE: Dual-level Paralelism Aplied to Molecular Crystals Featured in the Cover of the PACE Newsletter"
src="research/PACE.jpeg"
alt="" hspace="6" vspace="5"/>
<img style="border: 1px solid; width: auto; height: 359px;"
title="MD of API and Excipients Featured in the Cover of Biomacromolecules"
src="research/Biomac.jpg"
alt="" hspace="6" vspace="5"/>
</center>
</div>
<h2>Peer-reviewed Articles</h2>
<h3>Under Review</h3>
<ol class="publications">
<br><li><a href="https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6185a5347a0021e16247e9da/original/featurization-strategies-for-polymer-sequence-or-composition-design-by-machine-learning.pdf"/>Roshan A. Patel, <b>Carlos H. Borca</b>, and Michael A. Webb. Featurization Strategies for Polymer Sequence or Composition Design by Machine Learning. <i>Under Review</i>, <b>2022</b>.</a> <a href="https://doi.org/10.26434/chemrxiv-2021-m74c8"/>DOI: https://doi.org/10.26434/chemrxiv-2021-m74c8</a></li>
<br><li><a href=""/>Roghayeh Imani, <b>Carlos H. Borca</b>, and Meysam Pazoki. Excited-state charge polarization and electronic structure of CsxFAPbI3 for solar cell applications: the role of mixed-cation composition. <i>Under Review</i>, <b>2022</b>.</a></li>
<br><li><a href="https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/61ec51594b950092c006d72e/original/machine-learning-on-a-robotic-platform-for-the-design-of-polymer-protein-hybrids.pdf"/>Matthew J. Tamasi*, Roshan A. Patel*, <b>Carlos H. Borca*</b>, 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. <i>Under Review</i>, <b>2022</b>.</a> <a href="https://doi.org/10.26434/chemrxiv-2022-x2qdz"/>DOI: 10.26434/chemrxiv-2022-x2qdz</a></li>
</ol>
<h3>In press</h3>
<ol class="publications">
<br><li><a href=""/>Shashank Kosuri*, <b>Carlos H. Borca*</b>, 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. <i>Advanced Healthcare Materials (In press)</i>, <b>2022</b>.</a> <a href="http://dx.doi.org/10.1002/adhm.202102101"/>DOI: 10.1002/adhm.202102101</a></li>
</ol>
<h3>Published</h3>
<ol class="publications">
<br><li><a href="publications/2016-JPCA-Schatz-CAM-LDA0.pdf"/>Martín A. Mosquera, <b>Carlos H. Borca</b>, Mark A. Ratner, and George C. Schatz. Connection Between Hybrid Functionals and Importance of the Local Density Approximation. <i>The Journal of Physical Chemistry A</i>, <b>2016</b>, 120 (9), pp 1605-1612</a>. <a href="http://dx.doi.org/10.1021/acs.jpca.5b10864"/>DOI: 10.1021/acs.jpca.5b10864</a></li>
<br><li><a href="publications/2016-JPCB-Arango-Hydrogels.pdf"/><b>Carlos H. Borca</b> and Carlos A. Arango. Molecular Dynamics of a Water-Absorbent Nano-Scale Material Based on Chitosan. <i>The Journal of Physical Chemistry B</i>, <b>2016</b>, 120 (15), pp 3754-3765</a>. <a href="http://dx.doi.org/10.1021/acs.jpcb.5b11230"/>DOI: 10.1021/acs.jpcb.5b11230</a></li>
<br><li><a href="publications/2016-ACP-Shepson-Carbonyl_Nitrate.pdf"/>Fulizi Xiong, <b>Carlos H. Borca</b>, Lyudmila V. Slipchenko, and Paul B. Shepson. Photochemical Degradation of Isoprene-derived 4,1-Nitrooxy Enal. <i>Atmospheric Chemistry and Physics</i>, <b>2016</b>, 16, pp 5595-5610</a>. <a href="http://dx.doi.org/10.5194/acp-16-5595-2016"/>DOI: 10.5194/acp-16-5595-2016</a></li>
<br><li><a href="publications/2016-Biomac-Taylor-Polymers.pdf"/>Laura I. Mosquera-Giraldo, <b>Carlos H. Borca</b>, Xiangtao Meng, Kevin J. Edgar, Lyudmila V. Slipchenko, and Lynne S. Taylor. Mechanistic Design of Chemically Diverse Polymers with Applications in Oral Drug Delivery. <i>Biomacromolecules</i>, <b>2016</b>, 17 (11), pp 3659-3671</a>. <a href="http://dx.doi.org/10.1021/acs.biomac.6b01156"/>DOI: 10.1021/acs.biomac.6b01156</a></li>
<br><li><a href="publications/2016-JPCA-Wasseman-CT_in_KS-DFT.pdf"/><b>Carlos H. Borca</b>, Lyudmila V. Slipchenko, and Adam Wasserman. Ground-State Charge Transfer: Lithium-Benzene and the Role of Hartree-Fock Exchange. <i>The Journal of Physical Chemistry A</i>, <b>2016</b>, 120 (41) pp 8190-8198</a>. <a href="http://dx.doi.org/10.1021/acs.jpca.6b09014"/>DOI: 10.1021/acs.jpca.6b09014</a></li>
<br><li><a href="publications/2016-CGD-Taylor-Bile_Salts.pdf"/>Na Li, Laura I. Mosquera-Giraldo, <b>Carlos H. Borca</b>, 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. <i>Crystal Growth & Design</i>, <b>2016</b>, 16 (12) pp 7286-7300</a>. <a href="http://dx.doi.org/10.1021/acs.cgd.6b01470"/>DOI: 10.1021/acs.cgd.6b01470</a></li>
<br><li><a href="publications/2016-ACP-Shepson-Isobutyl_Nitrate.pdf"/>Joel D. Rindelaub, <b>Carlos H. Borca</b>, 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. <i>Atmospheric Chemistry and Physics</i>, <b>2016</b>, 16, pp 15425-15432</a>. <a href="http://dx.doi.org/10.5194/acp-16-15425-2016"/>DOI: 10.5194/acp-16-15425-2016</a></li>
<br><li><a href="publications/2017-JChemEd-McMillin-Vibronic_Couplings.pdf"/>Sarah F. Tyler, Eileen C. Judkins, Dmitry Morozov, <b>Carlos H. Borca</b>, Lyudmila V. Slipchenko, and David R. McMillin, To Be or Not to Be Symmetric: That is the Question for Potentially Active Vibronic Modes. <i>Journal of Chemical Education</i>, <b>2017</b>, 94 (9), pp 1232-1237</a>. <a href="http://dx.doi.org/10.1021/acs.jchemed.7b00289"/>DOI: 10.1021/acs.jchemed.7b00289</a></li>
<br><li><a href="publications/2018-MolPharmaceutics-Taylor-HPMC.pdf"/>Naila A. Mugheirbi, Laura I. Mosquera-Giraldo, <b>Carlos H. Borca</b>, 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. <i>Molecular Pharmaceutics</i>, <b>2018</b>, 15 (8), pp 3236-3251.</a> <a href="http://dx.doi.org/10.1021/acs.molpharmaceut.8b00324"/>DOI: 10.1021/acs.molpharmaceut.8b00324</a></li>
<br><li><a href="publications/2018-Biomac-Taylor-Cellulose.pdf"/>Laura I. Mosquera-Giraldo, <b>Carlos H. Borca</b>, 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. <i>Biomacromolecules</i>, <b>2018</b>, 19 (12), pp 4593-4606.</a> <a href="http://dx.doi.org/10.1021/acs.biomac.8b01280"/>DOI: 10.1021/acs.biomac.8b01280</a></li>
<br><li><a href="publications/2019-JPCA-Ratner-DSDFT.pdf"/>Martín A. Mosquera, Leighton O. Jones, <b>Carlos H. Borca</b>, Mark A. Ratner, and George C. Schatz. Domain Separation in Density Functional Theory. <i>The Journal of Physical Chemistry A</i>, <b>2019</b>, 123 (22) pp 4785-4795.</a> <a href="http://dx.doi.org/10.1021/acs.jpca.9b01173"/>DOI: 10.1021/acs.jpca.9b01173</a></li>
<br><li><a href="publications/2019-ChemMatter-Toney-PMA.pdf"/>Tzu-Yen Huang, Felipe A. Larraín, <b>Carlos H. Borca</b>, 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. <i>Chemistry of Materials</i>, <b>2019</b>, 31 (17) pp 6677-6683.</a> <a href="http://dx.doi.org/10.1021/acs.chemmater.9b01069"/>DOI: 10.1021/acs.chemmater.9b01069</a></li>
<br><li><a href="publications/2019-OCF-Kouznetsov-Quinolines.pdf"/>Carlos A. Echeverry-Gonzalez, Carlos E. Puerto-Galvis, <b>Carlos H. Borca</b>, 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. <i>Organic Chemistry Frontiers</i>, <b>2019</b>, 6 (19) pp 3374-3382.</a> <a href="http://dx.doi.org/10.1039/C9QO00870E"/> DOI: 10.1039/C9QO00870E</a> </li>
<br><li><a href="publications/2019-JCP-Sherrill-CrystaLattE.pdf"/><b>Carlos H. Borca</b>, 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. <i>The Journal of Chemical Physics</i>, <b>2019</b>, 151 (14) 144103.</a> <a href="http://dx.doi.org/10.1063/1.5120520"/> DOI: 10.1063/1.5120520</a></li>
<br><li><a href="http://aip.scitation.org/doi/pdf/10.1063/1.5142502?download=true"/>Nicolas Tancogne-Dejean, Micael J. T. Oliveira, Xavier Andrade, Heiko Appel, <b>Carlos H. Borca</b>, Guillaume Le Breton, et. al. Octopus, a Framework for Exploring Ultrafast Electron Dynamics in Periodic and Isolated Systems. <i>The Journal of Chemical Physics</i>, <b>2020</b>, 152 (12) 124119.</a> <a href="http://dx.doi.org/10.1063/1.5142502"/> DOI: 10.1063/1.5142502</a></li>
<br><li><a href="publications/2020-JPCA-Schatz-Domain.pdf"/>Martín A. Mosquera, Leighton O. Jones, <b>Carlos H. Borca</b>, Mark A. Ratner, and George C. Schatz. Domain Separated Density Functional Theory for the Computation of Energy Barriers and Optical Excitations. <i>The Journal of Physical Chemistry A</i>, <b>2020</b>, 124 (28) 5954−5962.</a> <a href="https://dx.doi.org/10.1021/acs.jpca.0c03596"/> DOI: 10.1021/acs.jpca.0c03596</a></li>
<br><li><a href="publications/2021-MolPharmaceutics-Taylor-Interaction.pdf"/>Venecia R. Wilson, Naila A. Mugheirbi, Laura I. Mosquera-Giraldo, Dana Moseson, Daniel T. Smith, Diana Novo, <b>Carlos H. Borca</b>, Lyudmila V. Slipchenko, Kevin J. Edgar, Lynne S. Taylor. Interaction of Polymers with Enzalutamide Nanodroplets – Impact on Droplet Size and Induction Times. <i>Molecular Pharmaceutics</i>, <b>2021</b>, 18 (3) 836-849.</a> <a href="https://dx.doi.org/10.1021/acs.molpharmaceut.0c00833"/> DOI: 10.1021/acs.molpharmaceut.0c00833</a></li>
<br><li><a href="publications/2021-JACS-Hud-X.pdf"/>Asem Alenaizan, <b>Carlos H. Borca</b>, 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. <i>Journal of the American Chemical Society</i>, <b>2021</b>, 143 (16), pp 6079-6094.</a><a href="https://dx.doi.org/10.1021/jacs.0c12010"/> DOI: 10.1021/jacs.0c12010</a></li>
<br><li><a href="publications/2021-JCP-Burns-QCDB.pdf"/>Daniel G. A. Smith, Annabelle T. Lolinco, Zachary L. Glick, Jiyoung Lee, Asem Alenaizan, Taylor A. Barnes, <b>Carlos H. Borca</b>, et. al. Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs. <i>The Journal of Chemical Physics</i>, <b>2021</b>, 155 (20) 204801.</a> <a href="http://dx.doi.org/10.1063/5.0059356"/> DOI: 10.1063/5.0059356</a></li>
</ol>
<h3>In Preparation</h3>
<ul class="publications">
<li><a href=""/><b>Carlos H. Borca</b> and C. David Sherrill. Multiscale Methods for Benchmark-level Lattice Energies of Molecular Crystals with CrystaLattE. <i>Manuscript in Preparation</i>, <b>2022</b>.</a></li><br>
<li><a href=""/><b>Carlos H. Borca</b> and Lyudmila V. Slipchenko. Exploiting the Timescale Separation between Energy Contributions to Accelerate Molecular Dynamics in the Effective Fragment Potential. <i>Manuscript in Preparation</i>, <b>2022</b>.</a></li><br>
</ul>
<h2>Non-scholarly Articles</h2>
<h3>Newsletters and Journals</h3>
<ul>
<li><a href="publications/2020-PACE-Sarajlic-CrystaLattE.pdf"/>Semir Sarajlic. Software Speedily Finds Lattice Energies <i>Partnership for an Advanced Computing Environment (PACE) Newsletter</i>, February 7th of <b>2020</b>, pp. 9.</a></li><br>
<li><a href="https://www.purdue.edu/colombia/newsletters/july2017/newsletter_july17_studentprofile_carlosborca.html"/>Clara Vásquez-Mejía. Profile interview with Carlos Hernán Borca Paredes, <i>Colombia Purdue Partnership</i>, July of <b>2017</b>.</a></li><br>
<li><a href="https://www.llnl.gov/news/students-shine-summer-poster-symposium"/>Carrie L. Martin. Students shine at summer poster symposium. <i>Lawrence Livermore National Laboratory News Feed</i>, August 11th of <b>2015</b>.</a></li><br>
<li><a href="publications/2014-LaRepublicaEmprendedores-Ramirez-CerebrosFugados.pdf"/>Juliana Ramírez Prado. Cerebros fugados: Estudiosos que brillan en el exterior. <i>La República (Emprendedores)</i>, April 28th of <b>2014</b>, pp. 8.</a></li><br>
<li><a href="https://www.sciencedaily.com/releases/2013/08/130827203925.htm"/>Biomaterial, pharmacy researchers develop polymer to help oral medications reach bloodstream. <i>Science Daily</i>, August 27th of <b>2013</b>.</a></li><br>
</ul>
<h2>Dissertations</h2>
<h3>Doctoral Thesis</h3>
<ul>
<li><a href="publications/2017-Purdue-Borca-PhD_Thesis.pdf"/><b>Carlos H. Borca</b>, <i>Challenges in Molecular Modeling Engaged from Two Distinct Theoretical Perspectives</i> (Ph. D. Thesis). Purdue University, West Lafayette, Indiana, United States, <b>2017</b>.</a></li>
</ul>
<h3>Undergraduate Thesis</h3>
<ul>
<li><a href="publications/2009-Univalle-Borca-Undergrad_Thesis.pdf"/><b>Carlos H. Borca</b>, <i>Computational Study of Interactions between Carbon Nanotube/DNA Hybrids and Simple Molecules Relevant for Chemical Sensing</i> (Undergraduate Thesis). Universidad del Valle, Cali, Valle del Cauca, Colombia, <b>2009</b>.</a></li>
</ul>
<p>
* Denotes first co-autorship
</p>
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