Publications

For the most up-to-date information please see Google Scholar Profile or ORCID. You can also find the code for most of our method development efforts on our GitHub.

* denotes corresponding author, ^ denotes equal contributions.

[Submitted] Xu, Z.; Wang, Z.; Zhang, R.; Verma, A.; Neu, J.S.; Bairagya, P.; Jeon, S.; Damron, A.M.; Rinehart, J.M.; Wagner, J.S.; Sabury, S.; Luo, X.; Österholm, A.M.; Mei, J.; Moore, J.S.; You, W.; Reynolds, J.R.; Jackson, N.E.; Diao, Y. “Ubiquitous Chiral Symmetry Breaking of Conjugated Polymers via Liquid-Liquid Phase Separation”

[Submitted] Samajdar, R.; Yu, H.; Yi, S.; Wang, C.-I.; Pence, M.; Meigooni, M.; Putnma, S.; Liu, X.; Ren, J.; Moore, J.S.; Tajkhorshid, E.; Rodriguez-López, J.; Jackson, N.E.; Schroeder, C.M. “Dynamic Au-C anchors in molecular junctions under oriented external electric fields”

[32] Shah, A.K.; Dey, A.; Luo, L.; Amador, B.; Philippy, P.; Zhong, M.; Ouyang, S. Friday, D.M.; Bianchi, D.; Jackson, N.; Zanibbi, R.; Han, J. “Multimodal Search in Chemical Documents and Reactions”, 48^th International ACM SIGIR Conference on Research and Development in Information Retrieval, 2025.

[31] Iyer, S.; Jackson, N.E. “In silico exploration of metabolite-derived soft materials using a chemical reaction network” Chem. Mater. 2025. GitHub Repo Zenodo

[30] Sivilotti, S.L.; Friday, D.M.; Jackson, N.E.* “Active Learning High Coverage Sets of Complementary Reaction Conditions” Digit. Discov. 2025, 4, 846-852. GitHub Repo

[29] Kim, S.; Schroeder, C.M.; Jackson, N.E.* “Functional Monomer Design for Synthetically Accessible Polymers” Chem. Sci. 2025, 16, 4755-4767. GitHub Repo Zenodo

[28] Jackson, N.E.*; Savoie, B.M.* “Ten Problems in Polymer Reactivity Prediction” Macromolecules, 2025, 58, 4, 1737-1754.

[27] Yu, Z.; Jackson, N.E.* “Shortest paths govern bond rupture in thermoset networks” Macromolecules, 2025, 58, 3, 1728-1736. GitHub Repo

[26] Yu, Z.; Jackson, N.E.* “Chemically transferable electronic coarse-graining for polythiophenes” J. Chem. Theory Comput. 2024, 20, 20, 9116-9127. GitHub Repo

[25] Samajdar, R; Meigooni, M.; Yang, H.; Li, J.; Jackson, N.E.; Mosquera, M.; Tajkorshid, E.; Schroeder, C.M. “Understanding the role of secondary structure on electron transport in peptides using single-molecule techniques” Proc. Natl. Acad. Sci. 2024, 121 (32) e2403324121.

[24] Angello, N.^; Friday, D.M.^; Hyung, C.^; Yi, S.^; Cheng, A.; Flores, T; Jira, E.; Wang, W.; Aspuru-Guzik, A.*; Burke, M.*; Schroeder, C.M.*; Diao, Y.*; Jackson, N.E.* “Closed-Loop Transfer Enables AI to Yield Chemical Knowledge”  Nature, 633, 351-358, 2024. GitHub Repo

[23] Wang, C.-I.; Maier, J.C.; Jackson, N.E.* “Accessing the Electronic Structure of Liquid Crystalline Semiconductors with Bottom-Up Electronic Coarse-Graining” Chem. Sci. 2024, 15, 8390-8403.

[22] Verma, A.; Jackson, N.E.* “Assessing Molecular Doping Efficiency in Organic Semiconductors with Reactive Monte Carlo” J. Chem. Phys. 160, 104106, 2024.

[21] Yu, Z;. Jackson, N.E.* “Exploring Thermoset Fracture with A Quantum Chemically Accurate Model of Bond Scission” Macromolecules, 2024, 57, 4, 1414-1425. GitHub Repo

[20] Maier, J.C.; Wang, C.-I.; Jackson, N.E.* “Distilling Coarse-Grained Representations of Molecular Electronic Structure with Continuously Gated Message Passing” J. Chem. Phys. 160, 024109 (2024). GitHub Repo

[19] Holm, A.R.; Griffin, P.J.; Malme, J.; Schaller, R.D.; Vura-Weis, J.; Jackson, N.E.; Olshansky, L. “Excited State Dynamics of a Conformationally Fluxional Copper Coordination Complex” J. Phys. Chem. A. 2023, 127, 37, 7747-7755.

[18] Jackson, N.E.*; Savoie, B.M.*; Statt, A.*; Webb, M.A.* “Introduction to Machine Learning for Molecular Simulation” J. Chem. Theory Comput. 2023, 19, 14, 4335-4337. Invited Guest Editor for Special Issue.

[17] Jackson, N.E.*; Luther, J.M.*; Savoie, B.M.*; Wu, K.* “Photophysics in emerging photovoltaics” J. Chem. Phys. 159, 020401 (2023). Invited Guest Editor for Special Issue.

[16] Guo, J.; Woo, V.; Andersson, D.; Hoyt, N.; Williamson, M.; Foster, I.; Benmore, C.; Jackson, N.E.; Sivaraman, G. “AL4GAP: Active Learning Workflow for generating DFT-SCAN Accurate Machine-Learning Potentials for Combinatorial Molten Salt Mixtures” J. Chem. Phys. 159, 024802 2023. GitHub Repo

[15] Wang, C.-I.; Maier, J.C.; Jackson, N.E.* “Identifying Coarse-Grained Representations for Electronic Predictions” J. Chem. Theory Comput. 2023, 19, 15, 4982-4990. GitHub Repo

[14] Yu, Z.; Jackson, N.E.* “Machine learning quantum-chemical bond scission in thermosets under extreme deformation” Appl. Phys. Lett. 122, 211906, 2023. – Editor’s Pick. GitHub Repo

[13] Khasbaatar, A.; Cheng, A.; Jones, A.L.; Komar, J.; Kwok, J.J.; Lin, O.; Jackson, N.E.; Chen, Q.; Reynolds, J.R.; Diao, Y. “Solution Aggregate Structures of Donor Polymers Determine the Processing Resiliency of Non-Fullerene Organic Solar Cells” Chem. Mater., 2023, 35, 7, 2713–2729.

[12] Kim, S.; Schroeder, C.M.; Jackson, N.E.* “Open Macromolecular Genome: Generative Design of Synthetically Accessible Polymers” ACS Polymers Au, 2023, 3, 4, 318-330. GitHub Repo

[11] Friday, D.M.; Jackson, N.E.* “Electron and Ion Transport in Semi-Dilute Conjugated Polyelectrolytes: View from a Coarse-Grained Tight Binding Model” Mol. Syst. Des. Eng., 2023, 8, 743-755. Emerging Investigators Series. GitHub Repo for CG Model

[10] Wang, C.-I.; Jackson, N.E.* “Bringing Quantum Mechanics to Coarse-Grained Soft Materials Modeling” Chem. Mater. 2023, 35, 4, 1470-1486. “Up-and-Coming” Investigator Series.

[9] Maier, J.C.; Jackson, N.E.* “Bypassing Backmapping: Coarse-Grained Electronic Property Distributions Using Heteroscedastic Gaussian Processes” J. Chem. Phys. 157, 174102, 2022. Featured on cover of Issue 17. GitHub Repo

[8] Guo, J.; Ward, L.; Babuji, Y.; Hoyt, N.; Williamson, M.; Foster, I.; Jackson, N.E.; Benmore, C.; Sivaraman, G. “A Composition Transferable Machine Learning Potential for LiCl-KCl Molten Salts Validated by HEXRD” Phys. Rev. B, 2022, 106, 014209.

[7] Friday, D.M.; Jackson, N.E.* “Modeling the Interplay of Conformational and Electronic Structure in Conjugated Polyelectrolytes” Macromolecules, 2022, 55, 5, 1866-1877.

[6] Yu, H; Li, J.; Li, S.; Jackson, N.E.; Moore, J.S.; Schroeder, C.M. “Efficient Intermolecular Charge Transport in pi-Stacked Pyridinium Dimers using Cucurbit[8]uril Supramolecular Complexes” J. Am. Chem. Soc. 2022, 144, 7, 3162.

[5] Sivaraman, G.; Jackson, N.E.* “Coarse-Grained Density Functional Theory Predictions via Deep Kernel Learning” J. Chem Theory Comput. 2022, 18, 2, 1129-1141. GitHub Repo

[4] Li, J.; Pudar, S.; Yu, H.; Li, S.; Moore, J.S.; Rodriguez-Lopez, J.; Jackson, N.E.; Schroeder, C.M. “Reversible Switching of Molecular Conductance in Viologens is Controlled by the Electrochemical Environment” J. Phys. Chem. C 2021, 125, 40, 21862-21872.

[3] Maier, J.C.; Jackson, N.E.* “Sequence-Controlled Electron Transport in Conjugated Copolymers” Macromolecules 2021, 54, 15, 7060-7069. GitHub Repo

[2] Sivaraman, G.; Guo, J.; Ward, L.; Hoyt, N.; Williamson, M.; Foster, I.; Benmore, C.; Jackson, N.E.* “Automated Development of Molten Salt Machine Learning Potentials: Application to LiCl” J. Phys. Chem. Lett., 2021, 12, 17, 4278-4285.

[1] Jackson, N.E.* “Coarse-Graining Organic Semiconductors: The Path to Multiscale Design” J. Phys. Chem. B., 2021, 125, 2, 485-496.

Prior to UIUC

[49] Cohen, A.; Jackson, N.E.*; de Pablo, J.J. “Anisotropic Coarse-Grained Model for Conjugated Polymers: Investigations into Solution Morphologies” Macromolecules, 2021, 54, 8, 3780-3789.

[48] Yu, B.; Rumyantsev, A.M.; Jackson, N.E.; Liang, H.; Ting, J.M.; Men, S.; Tirrell, M.; de Pablo, J.J. “Complex Coacervation of Statistical Polyelectrolytes: Role of Monomer Sequences and Formation of Inhomogeneous Coacervates” Mol. Syst. Des. Eng. 2021, 6, 790-804.

[47] Rumyantsev, A.M.; Jackson, N.E.; Johner, A.; de Pablo, J.J. “Scaling Theory of Net-Neutral Sequence-Specific Polyampholytes” Macromolecules, 2021, 54, 7, 3232-3246.

[46] Rumyantsev, A.M.; Jackson, N.E.; de Pablo, J.J. “Polyelectrolyte Complex Coacervates: Recent Developments and New Frontiers” Annu. Rev. Condens. Matter Phys. 2021, 12:1.

[45] Webb, M.A.; Jackson, N.E.; Gil, P.S.; de Pablo, J.J. “Targeted Sequence Design within the Coarse-Grained Polymer Genome” Sci. Adv. 2020; 6 : eabc6216.

[44] Wu, H.; Yu, B.; Ting, J.M.; Meng, S.; Jackson, N.E.; de Pablo, J.J.; Tirrell, M.V. “Spatiotemporal Formation and Growth Kinetics of Polyelectrolyte Complex Micelles with Millisecond Resolution” ACS Macro Lett., 2020, 9, 11, 1674-1680.

[43] Yu, B.; Rauscher, P.M.; Jackson, N.E.; Rumyantsev, A.M.; de Pablo, J.J. “Crossover from Rouse to Reptation Dynamics in Salt-Free Polyelectrolyte Complex Coacervates”  ACS Macro Lett., 2020, 9, 9, 1318-1324.

[42] Bagchi, K.; Deng, C.; Bishop, C.; Li, Y.; Jackson, N.E.; Yu, L.; Toney, M.F.; de Pablo, J.J.; Ediger, M.D. “Over What Length Scale Does an Inorganic Substrate Perturb the Structure of a Glassy Organic Semiconductor?” ACS Appl. Mater. Interfaces 2020, 12, 26717-26726.

[41] Sivaraman, G.^; Jackson, N.E.*^; Sanchez-Lengeling, B.; Vasquez-Mayagoitia, A.; Aspuru-Guzik, A.; Vishwanath, V.; de Pablo, J.J.* A Machine Learning Workflow for Molecular Analysis: Application to Melting Points,  Mach. Learn.: Sci. Technol., 2020, 1, 025015.

[40] Jackson, N.E.*; Bowen, A.S.; de Pablo, J.J.* Efficient Multiscale Optoelectronic Prediction for Conjugated Polymers, Macromolecules, 2020, 53, 1, 482-490.

[39] Rumyantsev, A.M.; Jackson, N.E.; Yu, B.; Ting, J.M.; Tirrell, M.V.; de Pablo, J.J. Controlling Complex Coacervation via Random Polyelectrolyte Sequence, ACS Macro. Lett., 2019, 8, 10, 1296-1302.

[38] Jackson, N.E.^; Webb, M.A.^; de Pablo, J.J. Recent Advances in Machine Learning Towards Multiscale Soft Materials Design, Curr. Opin. Chem. Eng., 2019, 23:1-9.

[37] de Pablo, J.J.; Jackson, N.E.; Webb, M.A.; Chen, L-C.; Moore, J.; Morgan, D.; Pollock, T.; Schlom, D.G.; Toberer, E.; Analytis, J.; Dabo, I.; DeLongchamp, D.; Fiete, G.; Grason, G.; Hautier, G.; Mo, Y.; Rajan, K.; Reed, E.; Rodriguez, E.; Stevanovic, V.; Suntivich, J.; Thornton, K.; Zhao, J-C. New Frontiers for the Materials Genome Initiative, npj Comput. Mater., 2019, 5, 1 pp 41.

[36] Jackson, N.E.; Bowen, A.S.;Antony, L.A.; Webb, M.A.; Vishwanath, V.; de Pablo, J.J. Electronic Structure at Coarse-Grained Resolutions from Supervised Machine Learning, Sci. Adv., 2019, 5 (3); eaav1190.

[35] Bagchi, K.; Jackson, N.E.; Gujral, A.; Huang, C.; Toney, M.F.; Yu, L.; de Pablo, J.J.; Ediger, M.D. Origin of structural anisotropy in vapor deposited Alq3 glasses, J. Phys. Chem. Lett., 2019, 10, pp 164-170.

[34] Bowen, A.; Jackson, N.E.; Reid, D.R.; de Pablo, J.J. Structural Correlations and Percolation in twisted Perylene Diimides Using a Simple Anisotropic Coarse-Grained Model, J. Chem. Theory Comput., 2018, 14 (12), pp 6495-6504.

[33] Reid, D.R.; Jackson, N.E.; Bourque, A.J.; Snyder, C.R.; Jones, R.L.; de Pablo, J.J. Aggregation and Solubility of a Model Conjugated Donor-Acceptor Polymer, J. Phys. Chem. Lett., 2018, 9 (16), pp 4802-4807.

[32] Kohlstedt, K.L.; Jackson, N.E.; Savoie, B.M.; Ratner, M.A. Introduction to Organic Semiconductors Using Accessible Undergraduate Chemistry Concepts, J. Chem. Educ., 2018, 95, (9), pp 1500-1511.

[31] Jackson, N.E.; Webb, M.A.; de Pablo, J.J. Layered Nested Markov Chain Monte Carlo, J. Chem. Phys., 2018, 149, 072326.

[30] Yu, J.^; Jackson, N.E.^; Xu, X.; Kaufman, M.Y.; Ruths, M.; de Pablo, J.J.; Tirrell, M. Multivalent Counterions Impede Lubrication of Polyelectrolyte Brushes, Science, 360 (6396), pp 1434-1438.

[29] Langenberg, M.; Jackson, N.E.; de Pablo, J.J.; Muller, M. Role of translational entropy in spatially inhomogeneous, coarse-grained models, J. Chem. Phys., 2018, 148, 094112.

[27] Antony, L.W.; Jackson, N.E.; Lyubimov, I.; Ediger, M.D.; de Pablo, J.J. Influence of Vapor Deposition on Structural and Charge Transport Properties of Ethyl Benzene Films, ACS Cent. Sci., 2017, 3(5), pp 415-424.

[26] Jackson, N.E.; Brettman, B.K.; Vishwanath, V.; Tirrell, M.; de Pablo, J.J. Comparing Solvophobic and Multivalent Induced Collapse in Polyelectrolyte Brushes, ACS Macro. Lett, 2017, 6, pp 155-160.

[24] Mosquera, M.; Jackson, N.E.; Chen, L.X.; Schatz, G.C.; Ratner, M.A.; Exciton Absorption by Linear Response Methods: Application to Conjugated Polymers, J. Am. Chem. Soc., 2017, 139(10), pp 3728-3635.

[23] Gagorik, A.G.; Savoie, B.M.; Jackson, N.E.; Agrawal, A.; Kohlstedt, K.L.; Choudhary, A.; Ratner, M.A.; Schatz, G.C. Improved Scaling of Molecular Network Calculations: The Emergence of Molecular Domains, J. Phys. Chem. Lett., 2017, 8, pp 415-421.

[22] Root, S.E.; Jackson, N.E.; Savagatrup, S.; Arya, G.; Lipomi, D.J. Modelling the morphology and thermomechanical behavior of low-bandgap conjugated polymers and bulk heterojunction films, Energy. Environ. Sci., 2017, 10, 558-569.

[21] Jackson, N.E.; Kohlstedt, K.L.; Chen, L.X.; Ratner, M.A. A n-Vector Model for Charge Transport in Molecular Semiconductors, J. Chem. Phys., 2016, 145, 204102.

[20] Storm, F.E.; Olsen, S.T.; Hansen, T.; De Vico, L.; Jackson, N.E.; Ratner, M.A.; Mikkelsen, K.V. Boron Subphthalocyanine Based Molecular Triad Systems for the Capture of Solar Energy, J. Phys. Chem. A, 2016, 120(39), pp 7694-7703.

[19] Jackson, N.E.; Chen, L.X.; Ratner, M.A. Charge Transport Network Dynamics in Molecular Aggregates, Proc. Natl. Acad. Sci., 2016, 113(31), pp 8595-8600.

[18] Chen, L.X.; Shelby, M.L.; Lestrange, P.J.; Jackson, N.E.; Haldrup, K.; Stickrath, A.B.; Zhu, D.; Lemke, H.; Hoffman, B.M.; Li, X.; Imaging ultrafast excited state pathways in transition metal complexes by X-ray transient absorption and scattering using X-ray free electron laser source, Faraday Discussions, 2016, 194, 639-658.

[17] Shelby, M.L.; Lestrange, P.J.; Jackson, N.E.; Mara, M.W.; Haldrup, K.; Stickrath, A.B.; Zhu, D.; Lemke, H.; Hoffman, B.M.; Li, X.; Chen, L.X. Ultrafast Excited State Relaxation of a Metalloporphyrin Revealed by Femtosecond X-Ray Absorption Spectroscopy, J. Am. Chem. Soc., 2016, 138(28), pp 8752-8764.

[16] Fauvell, T.J.; Zheng, T.; Jackson, N.E.; Ratner, M.A.; Yu, L.; Chen, L.X. The Photophysical and Morphological Implications of Single-Strand Conjugated Polymer Folding in Solution, Chem. Mater., 2016, 28 (8), 2814-2822.

[15] Pandit, B.; Jackson, N.E.; Zheng, T.; Fauvell, T.J.; Manley, E.F.; Orr, M.; Brown-Xu, S.; Yu, L.; Chen, L.X. Molecular Structure Controlled Transitions Between Free Charge Generation and Trap Formation in a Conjugated Copolymer Series, J. Phys. Chem. C, 2016, 120(8), pp 4189-4198.

[14] Hartnett, P.E.; Matte, R.H.S.S.; Eastham, N.D.; Jackson, N.E.; Wu, Y.; Chen, L.X.; Ratner, M.A.; Chang, R.P.H.; Hersam, M.C.; Wasielewski, M.R.; Marks, T.J. Ring-Fusion as a Perylenediimide Dimer Design Concept for High-Performance Non-Fullerene Organic Photovoltaic Acceptors, Chem. Sci., 2016, 7 (6), pp 3543-3555.

[13] Jackson, N.E.; Kohlstedt, K.L.; Savoie, B.M.; Olvera de la Cruz, M/’ Schatz, G.C.; Chen, L.X.; Ratner, M.A. Conformational Order in Aggregates of Conjugated Polymers, J. Am. Chem. Soc., 2015, 137(19), pp 6254-6262.

[12] Jackson, N.E.; Savoie, B.M.; Chen, L.X.; Ratner, M.A. A Simple Index for Characterizing Charge Transport in Molecular Materials, J. Phys. Chem. Lett., 2015, 6, pp 1018-1021.

[11] Jackson, N.E.^; Savoie, B.M.^; Marks, T.J.; Chen, L.X.; Ratner, M.A. The Next Breakthrough for Organic Photovoltaics?, J. Phys. Chem. Lett., 2015, 6(1), pp 77-84.

[10] Zheng, T.; Lu, L.; Jackson, N.E.; Lou, S.J.; Chen, L.X.; Yu, L. Roles of Quinoidal Character and Regioregularity in Determining the Optoelectronic and Photovoltaic Properties of Conjugated Polymers, Macromolecules, 2014, 47(18), pp 6252-6259.

[9] Savoie, B.M.; Jackson, N.E.; Chen, L.X.; Marks, T.J.; Ratner, M.A. Mesoscopic Features of Charge Generation in Organic Semiconductors, Acc. Chem. Res., 2014, 47(11), pp 3385-3394.

[8] Fransted, K.A.; Jackson, N.E.; Zong, R.; Mara, M.W.; Huang, J.; Harpham, M.R.; Shelby, M.L.; Thummel, R.P.; Chen, L.X. Ultrafast Structural Dynamics of Cu(I)-Bicinchoninic Acid and Their Implications for Solar Energy Applications, J. Phys. Chem. A, 2014, 118(45), pp 10497-10506.

[7] Savoie, B.M.; Kohlstedt, K.L.; Jackson, N.E.; Chen, L.X.; Olvera de la Cruz, M.; Schatz, G.C.; Marks, T.J.; Ratner, M.A. Mesoscale Molecular Network Formation in Amorphous Organic Materials, Proc. Natl. Acad. Sci., 2014, 111(28), pp 10055-10060.

[6] Jackson, N.E.; Chen, L.X.; Ratner, M.A. Solubility of Nonelectrolytes: A First-Principles Computational Approach, J. Phys. Chem. B, 2014, 118(19), pp 5194-5202.

[5] Jackson, N.E.; Heitzer, H.M.; Savoie, B.M.; Reuter, M.G.; Ratner, M.A. Emergent Properties in Locally Ordered Molecular Materials, Isr. J. Chem., 2014, 54, no. 5-6, pp 454-466.

[4] Jackson, N.E.; Savoie, B.M.; Kohlstedt, K.L.; Marks, T.J.; Chen, L.X.; Ratner, M.A. Structural and Conformational Dispersion in the Rational Design of Conjugated Polymers, Macromolecules, 2014, 47 (3), pp 987-992.

[3] Jackson, N.E.; Savoie, B.M.; Kohlstedt, K.L.; Olvera de la Cruz, M.; Schatz, G.C.; Chen, L.X.; Ratner, M.A. Controlling Conformations of Conjugated Polymers and Small Molecules: The Role of Nonbonding Interactions, J. Am. Chem. Soc., 2013, 135(28), pp 10475-10483.

[2] Savoie, B.M.^; Jackson, N.E.^; Marks, T.J.; Ratner, M.A. Reassessing the Use of One-electron Energetics in the Design and Characterization of Organic Photovoltaics, Phys. Chem. Chem. Phys., 2013, 15(13), pp 4538-4547.

[1] Mara, M.A.; Jackson, N.E.; Huang, J.; Stickrath, A.B.; Zhang, X.; Gothard, N.A.; Ratner, M.A.; Chen, L.X. Effects of Electronic and Nuclear Interactions on the Excited-State Properties and Structural Dynamics of Copper (I) Diimine Complexes, J. Phys. Chem. B, 2013, 117(6) pp 1921-1931.