Publications

[5] V. Palacio-Betancur and N. E. Jackson^*. Molecular Charge Topologies Govern Polar Nematic Ordering.

[4] A. DeBernardo and N. E. Jackson^*. Machine Learning Graph Convolutional Electronic Propagators.

[3] H. Qiu and N. E. Jackson^*. Computational Insights into the Salt-Induced Modulation of Electron Transporting Conjugated Polyelectrolytes.

[2] G. Sivaraman, N. E. Jackson and K. Raghavan. LifeLong Learning for Large Language Models in Predicting Chemical Reaction Yields.

[1] J.L. Wu, D.M. Friday, C. Hwang, S. Yi, T.C. Torres-Flores, M.D. Burke, Y. Diao, C.M. Schroeder and N.E. Jackson^*. Democratizing Machine Learning in Chemistry with Community-Engaged Test Sets. In Press @ Digital Discovery.

[39] A. Verma, C.-I. Wang, R. C. V. Espera, V. Raghuraman and N. E. Jackson^*. Conformation-Mediated Doping in P3HT:F4TCNQ Dimers from Density Functional Theory. J. Phys. Chem. A.

[38] A. Ferguson,..., N. E. Jackson, et al.. The Future of Artificial Intelligence and the Mathematical and Physical Sciences (AI+MPS). arXiv.

[37] C.-I. Wang^*, A. C. Lindsay and N. E. Jackson^*. Machine learning intermolecular electronic couplings: Opportunities and challenges. APL Comp. Phys. Invited for inaugural issue. Selected as a featured article by the editors.

[36] V. Raghuraman, A. Verma and N. E. Jackson^*. All-Atom Reactive Monte Carlo Molecular Dynamics for Molecular Doping in Organic Semiconductors. J. Chem. Theory Comput.

[35] J. Chen and N. E. Jackson^*. A Machine Learning Model for Copolymer Radical Reactivity Ratio Predictions with Frontier-Orbital Insights. Chem. Mater.

[34] R. Samajdar, H. Yang, S. Yi, C.-I. Wang, S. T. Putnam, M. A. Pence, G. S. Lindsay, M. Meigooni, X. Liu, J. Ren, J. S. Moore, E. Tajkhorshid, A. A. Gewirth, J. Rodriguez-Lopez, N. E. Jackson and C. M. Schroeder. Electrochemically Mediated Au-C(sp2) Anchors for Molecular Electronics. J. Phys. Chem. C.

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

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

[31] S. Iyer and N. E. Jackson^*. In Silico Exploration of Metabolite-Derived Soft Materials Using a Chemical Reaction Network. Chem. Mater.

[30] S. L. Sivilotti, D. M. Friday and N. E. Jackson^*. Active learning high coverage sets of complementary reaction conditions. Digit. Discov.

[29] S. Kim, C. M. Schroeder and N. E. Jackson^*. Functional monomer design for synthetically accessible polymers. Chem. Sci.

[28] N. E. Jackson^* and B. M. Savoie^*. Ten Problems in Polymer Reactivity Prediction. Macromolecules.

[26] Z. Yu and N. E. Jackson^*. Shortest Paths Govern Bond Rupture in Thermoset Networks. Macromolecules.

[27] Z. Yu and N. E. Jackson^*. Chemically Transferable Electronic Coarse Graining for Polythiophenes. J. Chem. Theory Comput.

[25] R. Samajdar, M. Meigooni, H. Yang, J. Li, X. Liu, N. E. Jackson, M. A. Mosquera, E. Tajkhorshid and C. M. Schroeder. Secondary structure determines electron transport in peptides. Proc. Natl. Acad. Sci.

[24] N. H. Angello^†, D. M. Friday^†, C. Hwang^†, S. Yi^†, A. H. Cheng, T. C. Torres-Flores, E. R. Jira, W. Wang, A. Aspuru-Guzik^*, M. D. Burke^*, C. M. Schroeder^*, Y. Diao^* and N. E. Jackson^*. Closed-loop transfer enables artificial intelligence to yield chemical knowledge. Nature.

[23] C.-I. Wang, J. C. Maier and N. E. Jackson^*. Accessing the electronic structure of liquid crystalline semiconductors with bottom-up electronic coarse-graining. Chem. Sci.

[22] A. Verma and N. E. Jackson^*. Assessing molecular doping efficiency in organic semiconductors with reactive Monte Carlo. J. Chem. Phys.

[21] Z. Yu and N. E. Jackson^*. Exploring Thermoset Fracture with a Quantum Chemically Accurate Model of Bond Scission. Macromolecules.

[20] J. C. Maier, C.-I. Wang and N. E. Jackson^*. Distilling coarse-grained representations of molecular electronic structure with continuously gated message passing. J. Chem. Phys.

[19] B. J. Charette, S. R. King, J. Chen, A. R. Holm, J. T. Malme, R. D. Cook, R. D. Schaller, N. E. Jackson and L. Olshansky. Excited State Dynamics of a Conformationally Fluxional Copper Coordination Complex. J. Phys. Chem. A.

[18] N. E. Jackson^*, B. M. Savoie^*, A. Statt^* and M. A. Webb^*. Introduction to Machine Learning for Molecular Simulation. J. Chem. Theory Comput. Invited Guest Editor for Special Issue.

[17] N. E. Jackson^*, J. M. Luther^*, B. M. Savoie^* and K. Wu^*. Photophysics in emerging photovoltaics. J. Chem. Phys. Invited Guest Editor for Special Issue.

[16] J. Guo, V. Woo, D. A. Andersson, N. Hoyt, M. Williamson, I. Foster, C. Benmore, N. E. Jackson and G. Sivaraman. AL4GAP: Active learning workflow for generating DFT-SCAN accurate machine-learning potentials for combinatorial molten salt mixtures. J. Chem. Phys.

[15] C.-I. Wang, J. C. Maier and N. E. Jackson^*. Identifying Coarse-Grained Representations for Electronic Predictions. J. Chem. Theory Comput.

[14] Z. Yu and N. E. Jackson^*. Machine learning quantum-chemical bond scission in thermosets under extreme deformation. Appl. Phys. Lett. Editor's Pick.

[13] A. Khasbaatar, A. Cheng, A. L. Jones, J. J. Kwok, S. K. Park, J. K. Komar, O. Lin, N. E. Jackson, Q. Chen, D. M. DeLongchamp, J. R. Reynolds and Y. Diao. Solution Aggregate Structures of Donor Polymers Determine the Morphology and Processing Resiliency of Non-Fullerene Organic Solar Cells. Chem. Mater.

[12] S. Kim, C. M. Schroeder and N. E. Jackson^*. Open Macromolecular Genome: Generative Design of Synthetically Accessible Polymers. ACS Polym. Au.

[11] D. M. Friday and N. E. Jackson^*. Electron and ion transport in semi-dilute conjugated polyelectrolytes: view from a coarse-grained tight binding model. Mol. Syst. Des. Eng. Emerging Investigators Series.

[10] C.-I. Wang and N. E. Jackson^*. Bringing Quantum Mechanics to Coarse-Grained Soft Materials Modeling. Chem. Mater. Up-and-Coming Investigators Series.

[9] J. C. Maier and N. E. Jackson^*. Bypassing backmapping: Coarse-grained electronic property distributions using heteroscedastic Gaussian processes. J. Chem. Phys. JCP Emerging Investigators Collection. Featured on the cover of Issue 17.

[8] J. Guo, L. Ward, Y. Babuji, N. Hoyt, M. Williamson, I. Foster, N. E. Jackson, C. Benmore and G. Sivaraman. Composition-transferable machine learning potential for LiCl-KCl molten salts validated by high-energy x-ray diffraction. Phys. Rev. B.

[7] D. M. Friday and N. E. Jackson^*. Modeling the Interplay of Conformational and Electronic Structure in Conjugated Polyelectrolytes. Macromolecules.

[6] H. Yu, J. Li, S. Li, Y. Liu, N. E. Jackson, J. S. Moore and C. M. Schroeder. Efficient Intermolecular Charge Transport in $\pi$-Stacked Pyridinium Dimers Using Cucurbit[8]uril Supramolecular Complexes. J. Am. Chem. Soc.

[5] G. Sivaraman and N. E. Jackson^*. Coarse-Grained Density Functional Theory Predictions via Deep Kernel Learning. J. Chem. Theory Comput.

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

[3] J. C. Maier and N. E. Jackson^*. Sequence-Controlled Electron Transport in Conjugated Copolymers. Macromolecules.

[2] G. Sivaraman, J. Guo, L. Ward, N. Hoyt, M. Williamson, I. Foster, C. Benmore and N. E. Jackson^*. Automated Development of Molten Salt Machine Learning Potentials: Application to LiCl. J. Phys. Chem. Lett.

[1] N. E. Jackson^*. Coarse-Graining Organic Semiconductors: The Path to Multiscale Design. J. Phys. Chem. B.

[49] A. E. Cohen, N. E. Jackson^* and J. J. de Pablo^*. Anisotropic Coarse-Grained Model for Conjugated Polymers: Investigations into Solution Morphologies. Macromolecules.

[48] B. Yu, A. M. Rumyantsev, N. E. Jackson, H. Liang, J. M. Ting, S. Meng, V. M. Tirrell and J. J. de Pablo. Complex coacervation of statistical polyelectrolytes: role of monomer sequences and formation of inhomogeneous coacervates. Mol. Syst. Des. Eng.

[47] A. M. Rumyantsev, N. E. Jackson, A. Johner and J. J. de Pablo. Scaling Theory of Neutral Sequence-Specific Polyampholytes. Macromolecules.

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

[45] M. A. Webb, N. E. Jackson, P. S. Gil and J. J. de Pablo. Targeted sequence design within the coarse-grained polymer genome. Sci. Adv.

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

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

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

[41] G. Sivaraman^†, N. E. Jackson^*†, B. Sanchez-Lengeling, A. Vazquez-Mayagoitia, A. Aspuru-Guzik, V. Vishwanath and J. J. de Pablo^*. A machine learning workflow for molecular analysis: application to melting points. Mach. Learn.-Sci. Technol.

[40] N. E. Jackson^*, A. S. Bowen and J. J. de Pablo^*. Efficient Multiscale Optoelectronic Prediction for Conjugated Polymers. Macromolecules.

[39] A. M. Rumyantsev, N. E. Jackson, B. Yu, J. M. Ting, W. Chen, M. V. Tirrell and J. J. de Pablo. Controlling Complex Coacervation via Random Polyelectrolyte Sequences. ACS Macro Lett.

[38] N. E. Jackson^†, M. A. Webb^† and J. J. de Pablo. Recent advances in machine learning towards multiscale soft materials design. Curr. Opin. Chem. Eng.

[37] J. J. de Pablo, N. E. Jackson, M. A. Webb, L.-Q. Chen, J. E. Moore, D. Morgan, R. Jacobs, T. Pollock, D. G. Schlom, E. S. Toberer, J. Analytis, I. Dabo, D. M. DeLongchamp, G. A. Fiete, G. M. Grason, G. Hautier, Y. Mo, K. Rajan, E. J. Reed, E. Rodriguez, V. Stevanovic, J. Suntivich, K. Thornton and J.-C. Zhao. New frontiers for the materials genome initiative. npj Comput. Mater.

[36] N. E. Jackson, A. S. Bowen, L. W. Antony, M. A. Webb, V. Vishwanath and J. J. de Pablo. Electronic structure at coarse-grained resolutions from supervised machine learning. Sci. Adv.

[35] K. Bagchi, N. E. Jackson, A. Gujral, C. Huang, M. F. Toney, L. Yu, J. J. de Pablo and M. D. Ediger. Origin of Anisotropic Molecular Packing in Vapor-Deposited Alq3 Glasses. J. Phys. Chem. Lett.

[34] A. S. Bowen, N. E. Jackson, D. R. Reid and J. J. de Pablo. Structural Correlations and Percolation in Twisted Perylene Diimides Using a Simple Anisotropic Coarse-Grained Model. J. Chem. Theory Comput.

[33] D. R. Reid, N. E. Jackson, A. J. Bourque, C. R. Snyder, R. L. Jones and J. J. de Pablo. Aggregation and Solubility of a Model Conjugated Donor-Acceptor Polymer. J. Phys. Chem. Lett.

[32] K. L. Kohlstedt, N. E. Jackson, B. A. Savoie and M. A. Ratner. Introduction to Organic Semiconductors Using Accessible Undergraduate Chemistry Concepts. J. Chem. Educ.

[31] N. E. Jackson, M. A. Webb and J. J. de Pablo. Layered nested Markov chain Monte Carlo. J. Chem. Phys.

[30] J. Yu^†, N. E. Jackson^†, X. Xu, Y. Morgenstern, Y. Kaufman, M. Ruths, J. J. de Pablo and M. Tirrell. Multivalent counterions diminish the lubricity of polyelectrolyte brushes. Science.

[29] M. Langenberg, N. E. Jackson, J. J. de Pablo and M. Mueller. Role of translational entropy in spatially inhomogeneous, coarse-grained models. J. Chem. Phys.

[28] J. Yu^†, N. E. Jackson^†, X. Xu, B. K. Brettmann, M. Ruths, J. J. de Pablo and M. Tirrell. Multivalent ions induce lateral structural inhomogeneities in polyelectrolyte brushes. Sci. Adv.

[27] L. W. Antony, N. E. Jackson, I. Lyubimov, V. Vishwanath, M. D. Ediger and J. J. de Pablo. Influence of Vapor Deposition on Structural and Charge Transport Properties of Ethylbenzene Films. ACS Central Science.

[26] N. E. Jackson, B. K. Brettmann, V. Vishwanath, M. Tirrell and J. J. de Pablo. Comparing Solvophobic and Multivalent Induced Collapse in Polyelectrolyte Brushes. ACS Macro Lett.

[25] E. F. Manley, J. Strzalka, T. J. Fauvell, N. E. Jackson, M. J. Leonardi, N. D. Eastham, T. J. Marks and L. X. Chen. In Situ GIWAXS Analysis of Solvent and Additive Effects on PTB7 Thin Film Microstructure Evolution during Spin. Adv. Mater.

[24] M. A. Mosquera, N. E. Jackson, T. J. Fauvell, M. S. Kelly, L. X. Chen, G. C. Schatz and M. A. Ratner. Exciton Absorption Spectra by Linear Response Methods: Application to Conjugated Polymers. J. Am. Chem. Soc.

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

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

[21] N. E. Jackson, K. L. Kohlstedt, L. X. Chen and M. A. Ratner. A n-vector model for charge transport in molecular semiconductors. J. Chem. Phys.

[20] F. E. Storm, S. T. Olsen, T. Hansen, L. D. Vico, N. E. Jackson, M. A. Ratner and K. V. Mikkelsen. Boron Subphthalocyanine Based Molecular Triad Systems for the Capture of Solar Energy. J. Phys. Chem. A.

[19] N. E. Jackson, L. X. Chen and M. A. Ratner. Charge transport network dynamics in molecular aggregates. Proc. Natl. Acad. Sci.

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

[17] M. L. Shelby, P. J. Lestrange, N. E. Jackson, K. Haldrup, M. W. Mara, A. B. Stickrath, D. Zhu, H. T. Lemke, M. Chollet, B. M. Hoffman, X. Li and L. X. Chen. Ultrafast Excited State Relaxation of a Metalloporphyrin Revealed by Femtosecond X-ray Absorption Spectroscopy. J. Am. Chem. Soc.

[16] T. J. Fauvell, T. Zheng, N. E. Jackson, M. A. Ratner, L. Yu and L. X. Chen. Photophysical and Morphological Implications of Single-Strand Conjugated Polymer Folding in Solution. Chem. Mat.

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

[14] P. E. Hartnett, H. S. S. R. Matte, N. D. Eastham, N. E. Jackson, Y. Wu, L. X. Chen, M. A. Ratner, R. P. H. Chang, M. C. Hersam, M. R. Wasielewski and T. J. Marks. Ring-fusion as a perylenediimide dimer design concept for high-performance non-fullerene organic photovoltaic acceptors. Chem. Sci.

[13] N. E. Jackson, K. L. Kohlstedt, B. M. Savoie, M. Olvera de la Cruz, G. C. Schatz, L. X. Chen and M. A. Ratner. Conformational Order in Aggregates of Conjugated Polymers. J. Am. Chem. Soc.

[12] N. E. Jackson, B. M. Savoie, L. X. Chen and M. A. Ratner. A Simple Index for Characterizing Charge Transport in Molecular Materials. J. Phys. Chem. Lett.

[11] N. E. Jackson^†, B. M. Savoie^†, T. J. Marks, L. X. Chen and M. A. Ratner. The Next Breakthrough for Organic Photovoltaics?. J. Phys. Chem. Lett.

[10] T. Zheng, L. Lu, N. E. Jackson, S. J. Lou, L. X. Chen and L. Yu. Roles of Quinoidal Character and Regioregularity in Determining the Optoelectronic and Photovoltaic Properties of Conjugated Copolymers. Macromolecules.

[9] B. M. Savoie, N. E. Jackson, L. X. Chen, T. J. Marks and M. A. Ratner. Mesoscopic Features of Charge Generation in Organic Semiconductors. Acc. Chem. Res.

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

[7] B. M. Savoie, K. L. Kohlstedt, N. E. Jackson, L. X. Chen, M. Olvera de la Cruz, G. C. Schatz, T. J. Marks and M. A. Ratner. Mesoscale molecular network formation in amorphous organic materials. Proc. Natl. Acad. Sci.

[6] N. E. Jackson, L. X. Chen and M. A. Ratner. Solubility of Nonelectrolytes: A First-Principles Computational Approach. J. Phys. Chem. B.

[5] N. E. Jackson, H. M. Heitzer, B. M. Savoie, M. G. Reuter, T. J. Marks and M. A. Ratner. Emergent Properties in Locally Ordered Molecular Materials. Isr. J. Chem.

[4] N. E. Jackson, B. M. Savoie, K. L. Kohlstedt, T. J. Marks, L. X. Chen and M. A. Ratner. Structural and Conformational Dispersion in the Rational Design of Conjugated Polymers. Macromolecules.

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

[2] B. M. Savoie, N. E. Jackson, T. J. Marks and M. A. Ratner. Reassessing the use of one-electron energetics in the design and characterization of organic photovoltaics. Phys. Chem. Chem. Phys.

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