2024
• W. Shcherbakov-Wu, S. Saris, T. J. Sheehan, N. Nagaya Wong, E. R. Powers, F. Krieg, M. V. Kovalenko, A. P. Willard, and W. A. Tisdale, "Persistent enhancement of exciton diffusivity in CsPbBr3 nanocrystal solids", Science Adv., 10(8), eadj2630, (2024). link
• A. Limaye, D. Suvlu, and A. P. Willard, "Water molecules mute the dependence of the double-layer potental profile on ionic strength", Faraday Disc., 249, 267-288, (2024). link
2023
• J. M. Dawlaty, S. Perkin, M. Salanne, and A. P. Willard, "The chemical physics of electrode-electrolyte interfaces", J. Chem. Phys., 159, 150401, (2023). link
• A. Farahvash and A. P. Willard, "A theory of phonon induced friction on molecular adsorbates", arXiv, DOI 10.48550/arXiv.2309.08447, (2023). link
• A. Farahvash, M. Agrawal, A. A. Peterson, and A. P. Willard, "Modeling surface vibrations and their role in molecular adsorption: a generalized Langevin approach", J. Chem. Theo. Comp., 19(18), 6452-6460, (2023). link
• X. Chen, M. El Khatib, P. Lindgren, A. Willard, A. J. Medford, and A. A. Peterson, "Atomistic learning in the electronically grand-canonical ensemble", npj Computational Materials, 9, 73, (2023). link
• K. K. Ray, A. Limaye, K. C. Ng, A. Saha, S. Shin, B. Biswas, M.-P. Gaigeot, S. Pezzotti, A. P. Willard, and H. C. Allen, "Second-harmonic generation provides insight into the screening response of the liquid water interface", J. Phys. Chem. C, 127(30), 14949-14961, (2023). link
• A. P. Latham, L. Zhu, D. A. Sharon, S. Ye, A. P. Willard, X. Zhang, and B. Zhang, "Frustrated microphase separation produces interfacial environment within biological condensates", bioRxiv, DOI 10.1101/2023.03.30.534967, (2023). link
• S. Shin and A. P. Willard, "Quantifying the molecular polarization response of liquid water interfaces at heterogeneously charged surfaces", J. Chem. Theo. Comp., 19(6), 1843-1852, (2023). link
• S. M. Salehi, M. Pezzella, A. Willard, M. Meuwly, and M. Karplus, "Water dynamics around T0 vs R4 of hemoglobin from local hydrophobicity analysis", J. Chem. Phys., 158, 025101, (2023). link
2022
• S. M. Hart, J. L. Banal, M. A. Castellanos, L. Markova, Y. Vyborna, J. Gorman, R. Häner, A. P. Willard, M. Bathe, and G. S. Schlau-Cohen, "Activating charge-transfer state formation in strongly-coupled dimers using DNA scaffolds", Chem. Sci., 13, 13020-13031, (2022). link
• Y. Shen and A. P. Willard, "Directed walk in probability space that locates mean field solutions to spin models", Phys. Rev. E, 106(4), 044132, (2022). link
• A. Dodin, J. Provazza, D. F. Coker, and A. P. Willard, "Trajectory ensemble methods provide single-molecule statistics for quantum dynamical systems", J. Chem. Theo. Comp., 18(4), 2047-2061, (2022). link
• J. Shi, F. Y. Gao, Z. Zhang, H. Utzat, U. Barotov, A. Farahvash, J. Han, J. Deschamps, C.-W. Baik, K. S. Cho, V. Bulović, A. P. Willard, E. Baldini, N. Gedik, M. G. Bawendi, and K. A. Nelson, "Terahertz field-induced reemergence of quenched photoluminescence in quantum dots", Nano Lett., 22(4), 1718–1725, (2022). link
• H. V.-T. Nguyen, Y. Jiang, S. Mohapatra, W. Wang, J. C. Barnes, N. J. Oldenhuis, K. K. Chen, S. Axelrod, Z. Huang, Q. Chen, M. R. Golder, K. Young, D. Suvlu, Y. Shen, A. P. Willard, M. J. A. Hore, R. Gómez-Bombarelli, and J. A. Johnson, "Bottlebrush polymers with flexible enantiomeric side chains display differential biological properties", Nature Chem., 14, 85-93, (2022). link
2021
• J. Shi, W. Sun, H. Utzat, A. Farahvash, F. Y. Gao, Z. Zhang, U. Barotov, A. P. Willard, K. A. Nelson, and M. G. Bawendi, "All-optical fluorescence blinking control in quantum dots with ultrafast mid-infrared pulses", Nature Nanotech., 16, 1355-1361, (2021). link
• A. Dodin and A. P. Willard, "Nonequilibrium work relations and response theories in ensemble quantum systems", J. Phys. Chem. Lett., 12(45), 11151–11157, (2021). link
• B. Huang, R. R. Rao, S. You, K. H. Myint, Y. Song, Y. Wang, W. Ding, L. Giordano, Y. Zhang, T. Wang, S. Muy, Y. Katayama, J. C. Grossman, A. P. Willard, K. Xu, Y. Jiang, and Y. Shao-Horn, "Cation- and pH-dependent hydrogen evolution and oxidation reaction kinetics", J. Am. Chem. Soc. Au, 1(10), 1674-1687, (2021). link
• M. A. Castellanos and A. P. Willard, "Designing excitonic circuits for the Deutsch–Jozsa algorithm: mitigating fidelity loss by merging gate operations", Phys. Chem. Chem. Phys., 23, 15196-15208, (2021). link
• B. Huang, K. H. Myint, Y. Wang, Y. Zhang, R. R. Rao, J. Sun, S. Muy, Y. Katayama, J. C. Garcia, D. Fraggedakis, J. C. Grossman, M. Z. Bazant, K. Xu, A. P. Willard, and Y. Shao-Horn, "Cation-dependent interfacial structures and kinetics for outer-sphere electron-transfer reactions", J. Phys. Chem. C., 125(8), 4397-4411, (2021). link
• M. D. Gelenter, V. S. Mandala, M. J. M. Niesen, D. A. Sharon, A. P. Willard, and M. Hong, "Water orientation and dynamics in the closed and open influenza B virus M2 proton channels", Comm. Bio., 4, 338, (2021). link
• K. H. Myint, W. Ding, and A. P. Willard, "The influence of spectator cations on solvent reorganization energy is a short-range effect", J. Phys. Chem. B, 125(5), 1429-1438, (2021). link
• S. M. Hart, W. J. Chen, J. L. Banal, W. P. Bricker, A. Dodin, L. Markova, Y. Vyborna, A. P. Willard, R. Häner, M. Bathe, and G. S. Schlau-Cohen, "Engineering couplings for exciton transport using synthetic DNA scaffolds", Chem, 7(3), 752-773, (2021). link
• A. M. Limaye, J. S. Zeng, A. P. Willard, and K. Manthiram, "Bayesian data analysis reveals no preference for cardinal Tafel slopes in CO2 reduction electrocatalysis", Nature Comm., 12, 703, (2021). link
2020
• A. Farahvash, C.-K. Lee, Q. Sun, L. Shi, A. P. Willard, "Machine learning Frenkel Hamiltonian parameters to accelerate simulations of exciton dynamics", J. Phys. Chem., 153, 074111, (2020). link
• M. Pezzella, K. El Hage, M. J. M. Niesen, S. Shin, A. P. Willard, M. Meuwly, and M. Karplus, "Water dynamics around proteins: T- and R-states of Hemoglobin and Melittin", J. Phys. Chem. B, 124(30), 6540-6554, (2020). link
• A. J. Goodman, D.-H. Lien, G. H. Ahn, L. L. Spiegel, M. Amini, A. P. Willard, A. Javey, W. A. Tisdale, "Substrate-dependent exciton diffusion and annihilation in chemically treated MoS2 and WS2", J. Phys. Chem. C, 124(22), 12175-12184, (2020). link
• C.-K. Lee, A. P. Willard, "Representing the molecular signatures of disordered molecular semiconductors in size-extendable models of exciton dynamics", J. Phys. Chem. B, 124, 5238-5245, (2020). link
• C.-K. Lee, A. P. Willard, "Representing the molecular signatures of disordered molecular semiconductors in size-extendable models of exciton dynamics", J. Phys. Chem. B, 124, 5238-5245, (2020). link
• A. M. Limaye, W. Ding, and A. P. Willard, "Understanding attenuated solvent reorganization energies near electrode interfaces". J. Chem. Phys., 152, 114706, (2020) link
• K. A. Dwelle and A. P. Willard, "The limited influence of transference number on the performance of nanoscale batteries", J. Chem. Phys., 152(7), 074702, (2020). link
• M. A. Castellanos, A. Dodin, and A. P. Willard, "On the design of molecular excitonic circuits for quantum computing: the universal quantum gates". Phys. Chem. Chem. Phys., 22, 3048-3057, (2020). link.
• N. J. Oldenhuis, K. P. Qin, S. Wang, H.-Z. Ye, E. A. Alt, A. P. Willard, T. Van Voorhis, S. L. Craig, and J. A. Johnson, "Photoswitchable sol-gel transitions and catalysis mediated by polymer networks with coumarin-decorated Cu24L24 metal-organic cages as junctions", Angewandte Chemie, 59(7), 2784-2792, (2020). link
• A. M. Limaye and A. P. Willard, "Modeling interfacial electron transfer in the double layer: the interplay between electrode coupling and electrostatic driving". J. Phys. Chem. C, 124, 2, 1352-1361, (2020). link
2019
• A. Dodin, B. Aull, R. R. Kunz, and A. P. Willard, "Theoretical bounds on electron energy filtering in disordered nanomaterials", Nano Lett., 19, 8441-8446, (2019). link
• B. C. Pein, C. K. Lee, L. Shi, J. Shi, W. Chang, H. Y. Hwang, J. Scherer, I. Coropceanu, X. Zhao, X. Zhang, V. Bulovic, M. G. Bawendi, A. P. Willard, and K. A. Nelson, "Terahertz-Driven Stark Spectroscopy of CdSe and CdSe:CdS Core:Shell Quantum Dots", Nano Lett., 19, 8125-8131, (2019). link
• K. A. Dwelle and A. P. Willard, "Constant potential, electrochemically active boundary conditions for electrochemical simulation", J. Phys. Chem. C, 123, 39, 24095-24103, (2019). link
• A. Dodin and A. P. Willard, "State-space distribution and dynamical flow for closed and open quantum systems", J. Chem. Phys., 151, 064106, (2019). link
• E. M. Y. Lee and A. P. Willard, "Solving the trivial crossing problem while preserving the nodal symmetry of the wavefunction", J. Chem. Theo. Comp., 15(8), 4332-4343, (2019). link
• R. H. Gilmore, Y. Liu, W. Wu, N. S. Dahod, E. M.Y. Lee, M. C. Weidman, H. Li, J. Jean, V. Bulovic, A. P. Willard, J. C. Grossman, W. A. Tisdale, "Epitaxial Dimers and Auger-Assisted Detrapping in PbS Quantum Dot Solids", Matter, 1, 250-265, (2019). link
• C. K. Lee, L. Shi, and A. P. Willard, "Modeling the influence of correlated molecular disorder on the dynamics of excitons in organic molecular semiconductors", J. Phys. Chem. C, 123, 306-314, (2019). link
2018
• E. M. Y. Lee, W. A. Tisdale, and A. P. Willard, "Nonequilibrium dynamics of localized and delocalized excitons in colloidal quantum dot solids", J. Vac. Sci. Tech. A, 36, 068501, (2018). link
• L. Shi and A. P. Willard, "Modeling the effects of molecular disorder on the properties of Frenkel excitons in organic molecular semiconductors", J. Chem. Phys. 149, 094110, (2018). link
• R. H. Gilmore, S. W. Winslow, E. M. Y. Lee, M. Nickol Ashner, K. G. Yager, A. P. Willard, and W. A. Tisdale. ''Inverse Temperature Dependence of Charge Carrier Hopping in Quantum Dot Solids``, ACS Nano, 12(8), 7741-7749, (2018). link
• Y. Gu, E. A. Alt, H. Wang, X. Li, A. P. Willard, and J. A. Johnson, "Photoswitching Polymer Network Topology", Nature, 560, 65-69, (2018). link
• S. Shin and A. P. Willard "Water's interfacial hydrogen bonding structure reveals the effective strength of surface-water interactions", J. Phys. Chem. B, 122(26), 6781-6789, (2018). link
• M. S. Azzaro, A. Dodin, D. Y. Zhang, A. P. Willard, and S. T. Roberts. "Exciton-Delocalizing Ligands Can Speed Energy Migration in Nanoscrystal Solids.", Nano Lett., 18(5), 3259-3270, (2018). link
• S. Shin and A. P. Willard, "Three-body Hydrogen Bond Defects Contribute Significantly to the Dielectric Properties of the Liquid Water-Vapor Interface", J. Phys. Chem. Lett., 9(7), 1649-1654, (2018). link
• M. R. Golder, Y. Jiang, P. E. Teichen, H. V.-T. Nguyen, W. Wang, N. Milos, S. A. Freedman, A. P. Willard, J. A. Johnson, "Stereochemical Sequence Dictates Unimolecular Diblock Copolymer Assembly", J. Am. Chem. Soc., 140(5), 1596-1599. (2018). link
• S. Shin and A. P. Willard, "Characterizing Hydration Properties Based on the Orientational Structure of Interfacial Water Molecules", J. Chem. Theo. Comp. 14(2), 461-465, (2018). link
2017
• F. S. Freyria, J. Cordero, J. Caram, S. Doria, A. Dodin, A. P. Willard, and M. Bawendi "Near-Infrared Quantum Dot Emission Enhanced by Stabilized Self-Assembled J-Aggregate Antennas", Nano Lett., 17(12), 7665-7674, (2017). link
• L. Shi, C. K. Lee, and A. P. Willard, "The Enhancement of Interfacial Exciton Dissociation by Energetic Disorder is a Nonequilibrium Effect", ACS Cent. Sci., 3(12),1262-1270, (2017). link
• A. J. Goodman, A. P. Willard, and W. A. Tisdale, "Exciton trapping is responsible for the long apparent lifetime in acid-treated MoS2", Phys. Rev. B., 96, 121404, (2017). link
• J. A. Kattirtzi, D. T. Limmer, and A. P. Willard, "Microscopic dynamics of charge separation at the aqueous electrochemical interface", Proc. Nat. Acad. Sci., 114, 13374-13379, (2017). link
• E. M. Y. Lee, A. J. Mork, A. P. Willard, and W. A. Tisdale, "Including surface ligand effects in continuum elastic models of nanocrystal vibrations",J. Chem. Phys., 147, 044711, (2017). link
• R. H. Gilmore, E. M. Y. Lee, M. C. Weidman, A. P. Willard, and W. A. Tisdale, "Charge Carrier Hopping Dynamics in Homogeneously Broadened PbS Quantum Dot Solids'', Nano Letters, 17, 893-901, (2017). link
2016
• A. J. Mork, E. M. Y. Lee, N. S. Dahod, A. P. Willard, and W. A. Tisdale, "Modulation of Low-Frequency Acoustic Vibrations in Semiconductor Nanocrystals through Choice of Surface Ligand", J. Phys. Chem. Lett., 7, 4213-4216, (2016). link
• A. V. Zhukhovitskiy, J. Zhao, M. Zhong, E. G. Keeler, E. A. Alt, P. E. Teichen, R. G. Griffin, M. J. Hore, A. P. Willard, J. A. Johnson, "Polymer Structure Dependent Hierarchy in PolyMOC Gels", Macromolecules, 49, 6896-6902, (2016). link
• C. K. Lee, L. Shi, and A. P. Willard, "A Model of Charge Transfer Excitons: Diffusion, Spin Dynamics, and Magnetic Field Effects", J. Phys. Chem. Lett., 7, 2246-2251, (2016). link
• A. V. Zhukhovitskiy, M. Zhong, E. G. Keeler, V. K. Michaelis, J. E. P. Sun, M. J. A. Hore, D. J. Pochan, R. G. Griffin, A. P. Willard, and J. A. Johnson, "Highly branched and loop-rich gels via formation of metal-organic cages linked by polymers", Nature Chem., 8, 33-41, (2016). link
2015
• P. B. Deotare, W. Chang, E. Hontz, D. N. Congreve, L. Shi, P. D. Reusswig, B. Modtland, M. E. Bahlke, C. K. Lee, A. P. Willard, V. Bulovic, T. Van Voorhis, and M. A. Baldo, "Nanoscale transport of charge transfer states in organic donor-acceptor blends", Nature Mat., 14, 1130-1134, (2015). link
• B. Reeja-Jayan, N. Chen, J. Lau, J. A. Kattirtzi, P. Moni, A. Liu, I. Graham Miller, R. Kayser, A. P. Willard, B. Dunn, and K. K. Gleason "A Group of Cyclic Siloxane and Silazane Polymer Films as Nanoscale Electrolytes for Microbattery Architectures", Macromol., 48, 144-150, (2015). link
• E. M. Y. Lee, W. A. Tisdale, and A. P. Willard "Can Disorder Enhance Incoherent Exciton Diffusion?", J. Phys. Chem. B, 119, 9501-9509, (2015). link
• A. P. Willard, "Illuminating the Interactions between Small Solutes in Liquid Water", Phys. Chem. Lett., 6, 1616-1617, (2015). link
• D. T. Limmer and A. P. Willard, "Nanoscale heterogeneity at the aqueous electrolyte-electrode interface", Chem. Phys. Lett., 620, 144-150, (2015). link
2014
• G. M. Akselrod, F. Prins, L. V. Poulikakos, E. M. Y. Lee, M. C. Weidman, J. A. Mork, A. P. Willard, V. Bulovic, and W. A. Tisdale "Subdiffusive Exciton Transport in Quantum Dot Solids", Nano Lett., 14, 3556-3562, (2014). link
Postdoctoral and Graduate Work
• P. Varilly, A. P. Willard, J. B. Kirkegaard, T. P. J. Knowles, and D. Chandler "Intra-chain organisation of hydrophobic residues controls inter-chain aggregation rates of amphiphilic polymers'', J. Chem. Phys. 146, 135102, (2017). link
• Z. Hu, A. P. Willard, R. J. Ono, C. W. Bielawski, P. J. Rossky and D. A. Vanden Bout, "An insight into non-emissive excited states in conjugated polymers", Nature Comm., 6, 8246, (2015). link
• D. T. Limmer, A. P. Willard, P. A. Madden, and D. Chandler, "Water Exchange at a Hydrated Platinum Electrode Is Rare and Collective", J. Phys. Chem. C, 119, 24016, (2015). link
• A. P. Willard and D. Chandler "The molecular structure of the interface between water and a hydrophobic substrate is liquid-vapor like", J. Chem. Phys., 141, 18C519, (2015). link
• A. P. Willard, D. T. Limmer, P. A. Madden, and D. Chandler. "Characterizing heterogeneous dynamics at hydrated electrode surfaces", J. Chem. Phys., 138, 184702, (2013). link
• A. E. Jailaubekov, A. P. Willard, J. R. Tritsch, W-L. Chan, N. Sai, R. Gearba, L. G. Kaake, K. J. Williams, K. Leung, P. J. Rossky, and X-Y. Zhu. "Hot charge-transfer excitons set the time limit for charge separation at donor/acceptor interfaces in organic photovoltaics", Nature Mat., 12, 66-73, (2013). link
• D. T. Limmer, A. P. Willard, P. A. Madden, and D. Chandler. "Hydration of metal surfaces can be dynamically heterogeneous and hydrophobic", Proc. Nat. Acad. Sci., 110, 4200-4205, (2013). link
• R. Vacha, O. Marsalek, A. P. Willard, D. J. Bonthuis, R. R. Netz, and P. Jungwirth. "Charge Transfer between Water Molecules As the Possible Origin of the Observed Charging at the Surface of Pure Water", J. Phys. Chem. Lett., 3, 107-111, (2012). link
• A. P. Willard and D. Chandler. "Instantaneous Liquid Interfaces", J. Phys. Chem. B, 114, 1954-1958, (2010). link
• A. P. Willard and D. Chandler. "Coarse-grained modeling of the interface between water and heterogeneous surfaces", Faraday Disc., 141, 209-220, (2009). link
• A. P. Willard, S. K. Reed, P. A. Madden, and D. Chandler. "Water at an electrochemical interface-a simulation study", Faraday Disc., 141, 423-441, (2009). link
• A. P. Willard and D. Chandler, "The Role of Solvent Fluctuations in Hydrophobic Assembly", J. Phys. Chem. B, 112, 6187-6192, (2008). link