| Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems N Tancogne-Dejean, MJT Oliveira, X Andrade, H Appel, CH Borca, ... The Journal of chemical physics 152 (12), 2020 | 299 | 2020 |
| Machine learning on a robotic platform for the design of polymer–protein hybrids MJ Tamasi, RA Patel, CH Borca, S Kosuri, H Mugnier, R Upadhya, ... Advanced Materials 34 (30), 2201809, 2022 | 72 | 2022 |
| The acid-catalyzed hydrolysis of an α-pinene-derived organic nitrate: kinetics, products, reaction mechanisms, and atmospheric impact JD Rindelaub, CH Borca, MA Hostetler, JH Slade, MA Lipton, ... Atmospheric Chemistry and Physics 16 (23), 15425-15432, 2016 | 60 | 2016 |
| A Comparison of the Crystallization Inhibition Properties of Bile Salts N Li, LI Mosquera-Giraldo, CH Borca, JD Ormes, M Lowinger, JD Higgins, ... Crystal Growth & Design 16 (12), 7286–7300, 2016 | 57 | 2016 |
| Featurization strategies for polymer sequence or composition design by machine learning RA Patel, CH Borca, MA Webb Molecular Systems Design & Engineering 7 (6), 661-676, 2022 | 56 | 2022 |
| Mechanistic design of chemically diverse polymers with applications in oral drug delivery LI Mosquera-Giraldo, CH Borca, X Meng, KJ Edgar, LV Slipchenko, ... Biomacromolecules 17 (11), 3659-3671, 2016 | 53 | 2016 |
| Machine‐assisted discovery of Chondroitinase ABC complexes toward sustained neural regeneration S Kosuri, CH Borca, H Mugnier, M Tamasi, RA Patel, I Perez, S Kumar, ... Advanced healthcare materials 11 (10), 2102101, 2022 | 34 | 2022 |
| Photochemical degradation of isoprene-derived 4, 1-nitrooxy enal F Xiong, CH Borca, LV Slipchenko, PB Shepson Atmospheric Chemistry and Physics 16 (9), 5595-5610, 2016 | 30 | 2016 |
| Quantum chemistry common driver and databases (QCDB) and quantum chemistry engine (QCEngine): Automation and interoperability among computational chemistry programs DGA Smith, AT Lolinco, ZL Glick, J Lee, A Alenaizan, TA Barnes, ... The Journal of chemical physics 155 (20), 2021 | 26 | 2021 |
| Crystallization inhibition properties of cellulose esters and ethers for a group of chemically diverse drugs: Experimental and computational insight LI Mosquera-Giraldo, CH Borca, AS Parker, Y Dong, KJ Edgar, ... Biomacromolecules 19 (12), 4593-4606, 2018 | 22 | 2018 |
| Phase behavior of drug-hydroxypropyl methylcellulose amorphous solid dispersions produced from various solvent systems: Mechanistic understanding of the role of polymer using … NA Mugheirbi, LI Mosquera-Giraldo, CH Borca, LV Slipchenko, LS Taylor Molecular pharmaceutics 15 (8), 3236-3251, 2018 | 18 | 2018 |
| Connection between hybrid functionals and importance of the local density approximation MA Mosquera, CH Borca, MA Ratner, GC Schatz The Journal of Physical Chemistry A 120 (9), 1605-1612, 2016 | 17 | 2016 |
| Molecular Dynamics of a Water-Absorbent Nanoscale Material Based on Chitosan CH Borca, CA Arango The Journal of Physical Chemistry B 120 (15), 3754–3764, 2016 | 16 | 2016 |
| CrystaLattE: Automated computation of lattice energies of organic crystals exploiting the many-body expansion to achieve dual-level parallelism CH Borca, BW Bakr, LA Burns, CD Sherrill The Journal of Chemical Physics 151 (14), 2019 | 15 | 2019 |
| 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, CH Borca, SC Karunakaran, AK Kendall, G Stubbs, ... Journal of the American Chemical Society 143 (16), 6079-6094, 2021 | 14 | 2021 |
| Interaction of polymers with enzalutamide nanodroplets—impact on droplet properties and induction times VR Wilson, NA Mugheirbi, LI Mosquera-Giraldo, A Deac, DE Moseson, ... Molecular Pharmaceutics 18 (3), 836-849, 2021 | 13 | 2021 |
| Optimization of the synthesis of quinoline-based neutral cyclometalated iridium complexes via microwave irradiation: design of light harvesting and emitting complexes using … CA Echeverry-Gonzalez, CE Puerto-Galvis, CH Borca, MA Mosquera, ... Organic Chemistry Frontiers 6 (19), 3374-3382, 2019 | 13 | 2019 |
| Ground-state charge transfer: Lithium–benzene and the role of Hartree–Fock exchange CH Borca, LV Slipchenko, A Wasserman The Journal of Physical Chemistry A 120 (41), 8190-8198, 2016 | 12 | 2016 |
| Domain separation in density functional theory MA Mosquera, LO Jones, CH Borca, MA Ratner, GC Schatz The Journal of Physical Chemistry A 123 (22), 4785-4795, 2019 | 11 | 2019 |
| Benchmark coupled-cluster lattice energy of crystalline benzene and assessment of multi-level approximations in the many-body expansion CH Borca, ZL Glick, DP Metcalf, LA Burns, CD Sherrill The Journal of Chemical Physics 158 (23), 2023 | 7 | 2023 |
Lyudmila SlipchenkoProfessor of Chemistry, Purdue UniversityVerified email at purdue.edu
