Publications


Submitted


•  M. A. Castellanos, Amro Dodin, and A. P. Willard, "On the design of molecular excitonic circuits for quantum computing: the universal quantum gates". link

•  K. A. Dwelle and A. P. Willard, "The limited influence of transference number on the performance of nanoscale batteries". link

•  A. M. Limaye, W. Ding, and A. P. Willard, "Understanding attenuated solvent reorganization energies near electrode interfaces". link

•  P. E. Teichen and A. P. Willard, "Polymer-solvent phase separation and criticality in the formation of porous polymeric solids: a modeling study". link

•  A. M. Limaye and A. P. Willard, "Modeling interfacial electron transfer in the double layer: the interplay between electrode coupling and electrostatic driving". link


2019


•  A. Dodin, B. Aull, R. R. Kunz, and A. P. Willard, "Theoretical bounds on electron energy filtering in disordered nanomaterials", Nano Lett., accepted, (2019). link

•  N. J. Oldenhuis, K. P. Qin, S. Wang, H.-Z. Ye, E. A. Alt, A. P. Willard, T. Van Voorhis, S. L. Craig, J. A. Johnson, "Photoswitchable sol-gel transitions and catalysis mediated by polymer networks with coumarin-decorated Cu24L24 metal-organic cages as junctions", Angewandte Chemie, accepted, (2019).

•  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., in press, (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, J. A. Johnson, "High branch functionality and loop-rich polymer metal-organic cage gels", 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



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