schwartz_complete

BENJAMIN J. SCHWARTZ

PATENTS

M. A. Diaz-Garcia, B. J. Schwartz, F. Hide and A. J. Heeger, "Conjugated Polymers as Materials for Solid-State Lasers," U. S. Patent #5,881,083, awarded March 9, 1999.

H. Miyata, S. H. Tolbert, W. Molenkamp, B. J. Schwartz and I. B. Martini, continuation-in-part for "Polarized Light-Emitting Films and Method for Producing the Same," pending.

R. Kennedy, A. L. Ayzner, C. J. Tassone, D. D. Wanger, M. Halim, C. T. Day, S. H. Tolbert, B. J. Schwartz and Y. Rubin, "Photovoltaic Devices Including Self-Assembling Fullerene Derivatives for Improved Efficiencies," US9231214 B2 (also published as US200902664 A1), awarded Jan. 5, 2016.
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MANUSCRIPTS SUBMITTED OR IN PRESS

X. Liu, A. Simafranca, J. Chang, K. Lo, Y. Wu, B. J. Schwartz, Y. Rubin, S. H. Tolbert, "Exploring the Chemical Doping of a Water-Soluble Cylindrical Micelle-Forming Conjugated Polyelectrolyte," submitted.

W. R. Borrelli, X. Liu and B. J. Schwartz, "The Solvation Entropy of Different Simulation Models of the Hydrated Electron," submitted.

W. R. Borrellli, J. L. Guardado Sandoval and B. J. Schwartz, "Using Density-Corrected DFT to Understand Density-Driven and Functional-Dependent Errors in Ab Initio Simulations of the Hydrated Electron," submitted.

Q. M. Duong, D. Garcia Vidales, C. Z. Salamat, X. Liu, A. Ready, H. A. Khunaizi, A. M. Spokoyny, S. H. Tolbert and B. J. Schwartz, "How the Carrier Mobility and Seebeck Coefficient of Doped Semiconducting Polymers are Controlled by Counterion Interactions and Mesoscale Order," submitted.

H. Liu, K. J. Mei, W. R. Borrelli and B. J. Schwartz, "Potentials of Mean Force Fail to Describe Chemical Bond-Breaking in Solution," J. Chem. Phys., in press (2025); DOI: 10.1063/5.0287220.
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REFEREED PUBLICATIONS

Z. Mehmedović, A. L. Ruiz, A. N. Nguyen, K. Lo, D. Garcia Vidales, X. Liu, C. Z. Salamat, E. Doud, A. M. Spokoyny, S. H. Tolbert and B. J. Schwartz, "Formation of LiF₄TCNQ Complexes During High Concentration Anion-Exchange Doping of Semiconducting Polymers," J. Phys. Chem. C 129, 15771-81 (2025); DOI: 10.1021/acs.jpcc.5c02950.
E. C. Wu, D. Garcia Vidales, C. Z. Salamat, Q. M. Duong, A. O. Leon Ruiz, A. Ready, Z. Mehmedović, D. A. Stanfield, A. M. Spokoyny, S. H. Tolbert and B. J. Schwartz, "Ultrafast Transient Absorption Studies of the Dynamics of Free and Coulombically Trapped Polarons in Doped Conjugated Polymers," Adv. Funct. Mater. e07480, 1-10 (2025); DOI: 10.1002/adfm.202507480.
C. Z. Salamat, B. Hu, N. Akmansen-Kalayci, G. Diaz de la Cruz, L. Shu, A. L. Ruiz, Q. M. Duong, B. C. Thompson, S. R. Narayan, B. J. Schwartz, B. S. Dunn and S. H. Tolbert, "The Role of Dynamic Solvent Swelling in Electrochemical Doping of Semiconducting Polymers," Adv. Mater. Interfaces 2500098, 1-12 (2025); DOI: 10.1002/admi.202500098.
W. R. Borrelli, X. Liu and B. J. Schwartz, "How the Choice of Exchange Correlation Functional Affects DFT-Based Simulations of the Hydrated Electron," J. Chem. Phys. 162, 110901, 1-15 (2025); DOI: 10.1063/5.0253369. INVITED PERSPECTIVE ARTICLE.
E. C. Wu and B. J. Schwartz, "Does the Traditional Band Picture Correctly Describe the Electronic Structure of n-Doped Conjugated Polymers? A TD-DFT and Natural Transition Orbital Study," J. Chem. Theory Comput. 20, 10059-70 (2024); DOI: 10.1021/acs.jctc.4c00817.
W. R. Borrelli, X. Liu and B. J. Schwartz, "Evaluating the Chemical Reactivity of DFT-Simulated Liquid Water with Hydrated Electrons with the Dual Descriptor," J. Chem. Theory Comput. 20, 9571-9 (2024); DOI: 10.1021/acs.jctc.4c00580.
K. J. Mei, W. R. Borrelli, J. L. Guardado Sandoval and B. J. Schwartz, “How to Probe Hydrated Dielectrons Experimentally: Ab Initio Simulations of the Absorption Spectra of Aqueous Dielectrons, Electron Pairs and Hydride,” J. Phys. Chem. Lett. 15, 9557-65 (2024); DOI: 10.1021/acs.jpclett.4c02404.
H. Y. Liu, K. J. Mei, W. R. Borrelli and B. J. Schwartz, "Simulating the Competitive Ion Pairing of Hydrated Electrons with Chaotropic Cations," J. Phys. Chem. B 128, 8557-66 (2024); DOI: 10.1021/acs.jpcb.4c04290.
W. R. Borrelli, J. L. Guardado Sandoval, K. J. Mei and B. J. Schwartz, "The Roles of H-Bonding and Hydride Solvation in the Reaction of Hydrated (Di)-Electrons with Water to Create H₂ and OH¯," J. Chem. Theory Comput. 20, 7337-46 (2024); DOI: 10.1021/acs.jctc.4c00780.
K. J. Mei and B. J. Schwartz, "How Solvation Alters the Thermodynamics of Asymmetric Bond Breaking: Quantum Simulation of NaK⁺ in Liquid Tetrahydrofuan," J. Phys. Chem. Lett. 15, 8187-95 (2024); DOI: 10.1021/acs.jpclett.4c01636.
Y. Wu, C. Z. Salamat, A. Leon Ruiz, A. F. Simifranca, N. Akmansen-Kalayci, E. C. Wu, E. Doud, Z. Mehmedović, J. R. Lindemuth, M. D. Phan, A. M. Spokoyny, B. J. Schwartz and S. H. Tolbert, "Using Bulky Dodecaborane-Based Dopants to Produce Mobile Charge Carriers in Amorphous Semiconducting Polymers," Chem. Mater. 36, 5552-62 (2024); DOI: 10.1021/acs.chemmater.4c00502.
W. R. Borrelli, K. J. Mei, S. J. Park and B. J. Schwartz, "The Partial Molar Solvation Volume of the Hydrated Electron Simulated via DFT," J. Phys. Chem. B. 128, 2425-31 (2024); DOI: 10.1021/acs.jpcb.3c05091.
Q. M. Duong, D. Garcia Vidales, C. Z. Salamat, S. H. Tolbert and B. J. Schwartz, "Measuring the Anisotropic Sheet Resistance of Rub-Aligned Doped Semiconducting Polymer Films: the Role of Electrode Geometry," Phys. Rev. Appl. 21, 024006, 1-10 (2024); DOI: 10.1103/PhysRevApplied.21.024006.
K. J. Mei, W. R. Borrelli, A. Vong and B. J. Schwartz, "Using Machine Learning to Understand the Causes of Quantum Decoherence in Solution-Phase Bond Breaking," J. Phys. Chem. Lett. 15, 903-11 (2024); DOI: 10.1021/acs.jpclett.3c03474.
Y. Wu, Q. M. Duong, A. F. Simafranca, C. Z. Salamat, B. J. Schwartz and S. H. Tolbert, "Crystal Structure Control of the Energetics of Chemical Doping in Rub-Aligned P3HT Films," ACS Mater. Lett. 6, 489-97 (2024); DOI: 10.1021/acsmaterialslett.3c01543.
Q. M. Duong, D. Garcia Vidales and B. J. Schwartz, "The Effects of Humidity on the Electrical Properties and Carrier Mobility of Semiconducting Polymers Anion-Exchange Doped with Hygroscopic Salts," Appl. Phys. Lett. 123, 202101, 1-6 (2023); DOI: 10.1063/5.0169905.
E. C. Wu and B. J. Schwartz, "Does the Traditional Band Picture Describe the Electronic Structure of Doped Conjugated Polymers? TD-DFT and Natural Transition Orbital Study of Doped P3HT," J. Chem. Theory Comput. 19, 6761-9 (2023); DOI: 10.1021/acs.jctc.3c00743.
E. A. Darzi, D. A. Stanfield, L. McDermott, A. V. Kelleghan, B. J. Schwartz and N. K. Garg, "Facile Synthesis of 2-aza-9,10-diphenylanthracene and the Effect of Precise Nitrogen Atom Incorporation on OLED Emitters Performance," Mater. Adv. 4, 3351-5 (2023); DOI: 10.1039/d3ma00280b.
S. J. Park and B. J. Schwartz, "How Ions Break Local Symmetry: Simulations of Polarized Transient Hole Burning for Different Models of the Hydrated Electron in Contact Pairs with Na⁺," J. Phys. Chem. Lett. 14, 3014-22 (2023); DOI: 10.1021/acs.jpclett.3c00220.
K. J. Winchell, P. Y. Yee, Y. L. Li, A. F. Simafranca, J. Chang, C. Beren, X. Liu, D. Garcia Vidales, R. J. Thompson, C. Z. Salamat, Q. M. Duong, R. S. Jordan, B. J. Schwartz, W. M. Gelbart, Y. Rubin and S. H. Tolbert, “Designing Cationic Conjugated Polymers for Amphiphilic Assembly into Micelles with Straight Chains,” Macromol. 56, 3160-70 (2023); DOI: 10.1021/acs.macromol.2c02057.
T. L. Murrey, T. J. Aubry, O. Leon Ruiz, K. A. Thurman, K. H. Eckstein, E. A. Doud, J. M. Stauber, A. M. Spokoyny, B. J. Schwartz, T. Hertal, J. L. Blackburn and A. J. Ferguson, “Tuning Counterion Chemistry to Reduce Carrier Localization in Doped Thermoelectric Carbon Nanotube Networks,” Cell Rep. Phys. Sci. 4, 101407 (2023); DOI: 10.1016/j.xcrp.2023.101407.
E. C. Wu, C. Z. Salamat, O. Leon Ruiz, Z. Mehmedović, T. Qu, A. Kim, S. H. Tolbert and B. J. Schwartz, "Counterion Control and the Spectral Signatures of Polarons, Coupled Polarons and Bipolarons in Doped P3HT Films," Adv. Funct. Mater. 2213652 (2023); DOI: 10.1002/adfm.202213652.
S. J. Park, W. A. Narvaez and B. J. Schwartz, "Ab Initio Studies of Hydrated Electron:Cation Contact Pairs: Hydrated Electrons Simulated by Density Functional Theory are too Kosmotropic," J. Phys. Chem. Lett. 14, 559-66 (2023); DOI: 10.1021/acs.jpclett.2c03705.
W. A. Narvaez, S. J. Park and B. J. Schwartz, "Competitive Ion Pairing and the Role of Anions in the Behavior of Hydrated Electrons in Electrolytes," J. Phys. Chem. B 126, 7701-8 (2022); DOI: 10.1021/acs.jpcb.2c04463.
W. A. Narvaez, E. C. Wu, S. J. Park, M. Gomez and B. J. Schwartz, "Trap-Seeking or Trap-Digging? Photoinjection of Hydrated Electrons into Aqueous NaCl Solutions," J. Phys. Chem. Lett. 13, 8653 (2022); DOI: 10.1021/acs.jpclett.2c02243.
A. Vong, K. J. Mei, D. R. Widmer and B. J. Schwartz, "Solvent Control of Chemical Identity Can Change Photodissociation into Photoisomerization," J. Phys. Chem. Lett. 13, 7931-8 (2022); DOI: 10.1021/acs.jpclett.2c01955.
A. Vong and B. J. Schwartz, "Bond Breaking Reactions Encounter Distinct Solvent Environments, Causing Breakdown of Linear Response," J. Phys. Chem. Lett. 13, 6783-91 (2022); DOI: 10.1021/acs.jpclett.2c01656.
S. J. Park and B. J. Schwartz, "Understanding the Temperature Dependence and Finite Size Effects in Ab Initio MD Simulations of the Hydrated Electron," J. Chem. Theory Comput. 18, 4973-82 (2022); DOI: 10.1021/acs.jctc.2c00335.
E. C.-K. Wu, C. Z. Salamat, S. H. Tolbert and B. J. Schwartz, "Molecular Dynamics Study of the Thermodynamics of Integer Charge Transfer vs Charge-Transfer Complex Formation in Doped Conjugated Polymers," ACS Appl. Mater. Interfaces 14, 26988-7001 (2022); DOI: 10.1021/acsami.2c06449.
W. A. Narvaez, S. J. Park and B. J. Schwartz, "Hydrated Electrons in High-Concentration Electrolytes Interact with Multiple Cations: A Simulation Study," J. Phys. Chem. B 126, 3748-57 (2022); DOI: 10.1021/acs.jpcb.2c01501.
S. J. Park, W. A. Narvaez and B. J. Schwartz, "How Water-Ion Interactions Control the Formation of Hydrated Electron:Sodium Cation Contact Pairs," J. Phys. Chem. B 125, 13027-40 (2021); DOI: 10.1021/acs.jpcb.1c08256.
D. A. Stanfied, Z. Mehmedović and B. J. Schwartz, "Vibrational Stark Effect Mapping of Polaron Delocalization in Chemically-Doped Conjugated Polymers," Chem. Mater. 33, 8489-500 (2021); DOI: 10.1021.acs.chemmater.1c02934.
W. A. Narvaez and B. J. Schwartz, "Ab Initio Simulations of Poorly- and Well-Equilibrated (CH₃CN)_n¯ Cluster Anions: Assigning Experimental Photoelectron Peaks to Surface-Bound Electrons and Solvated Monomer and Dimer Anions," J. Phys. Chem. A 125, 7685-93 (2021); DOI: 10.1021/acs.jpca.1c05855.
K. J. Winchell, M. G. Voss, B. J. Schwartz and S. H. Tolbert, "Understanding the Effects of Confinement and Crystallinity on HJ Coupling in Conjugated Polymers via Alignment and Isolation in an Oriented Mesoporous Silica Host," J. Phys. Chem. C (2021); DOI: 10.1021/acs.jpcc.1c05844.
D. A. Stanfield, Y. Wu, S. H. Tolbert and B. J. Schwartz, "Controlling the Formation of Charge Transfer Complexes in Chemically Doped Semiconducting Polymers," Chem. Mater. 33, 2343-56 (2021); DOI: 10.1021/acs.chemmater.0c04471.
M. G. Voss, J. R. Challa, D. T. Scholes, P. Y. Yee, E. C. Wu, X. Liu, S. J. Park, O. Leon Ruiz, S. Subramaniyan, M. Chen. S. A. Jenekhe, X. Wang, S. H. Tolbert and B. J. Schwartz, "Driving Force and Optical Signatures of Bipolaron Formation in Chemically-Doped Conjugated Polymers," Adv. Mater. 2000228, 1-7 (2020); DOI: 10.1002/adma.202000228.
A. Vong, D. R. Widmer and B. J. Schwartz, "Nonequilibrium Solvent Effects During Photodissociation in Liquids: Dynamical Energy Surfaces, Caging and Chemical Identity," J. Phys. Chem. Lett. 11, 9230-8 (2020); DOI: 10.1021/acs.jpclett.0c02515.
S. J. Park and B. J. Schwartz, "Evaluating Simple Ab Initio Models of the Hydrated Electron: The Role of Dynamical Fluctuations," J. Phys. Chem. B 124, 9592-603 (2020); DOI: 10.1021/acs.jpcb.0c6356.
T. J. Aubry, K. J. Winchell, C. Z. Salamat, V. M. Basile, J. R. Lindemuth, J. M. Stauber, M. D. Phan, M. J. Bird, A. M. Spokoyny, S. H. Tolbert and B. J. Schwartz, "The Effects of Dopant Electron Affinity at Fixed Counterion Distance on the Production of Free Carriers in Doped Conjugated Polymers," Adv. Funct. Mater. 2001800, 1-13 (2020); DOI: 10.1002/adfm.202001800.
D. R. Widmer and B. J. Schwartz, "The Role of the Solvent in the Condensed-Phase Dynamics and Identity of Chemical Bonds: The Case of the Sodium Dimer Cation in THF," J. Phys. Chem. B 124, 6603-16 (2020); DOI: 10.1021/acs.jpcb.0c03298.
W. J. Glover and B. J. Schwartz, "The Fluxional Nature of the Hydrated Electron: Energy and Entropy Contributions to Aqueous Electron Free Energies," J. Chem. Theory Comput. 16, 1263-70 (2020); DOI: 10.1021/acs.jctc.9b00496.
P. Y. Yee, D. T. Scholes, B. J. Schwartz and S. H. Tolbert, "Dopant-Induced Ordering of Amorphous Regions in Regiorandom P3HT," J. Phys. Chem. Lett. 10, 4929-34 (2019); DOI: 10.021/acs.jpclett.9b02070.
M. T. Fontana, D. A. Stanfield, D. T. Scholes, K. J. Winchell, S. H. Tolbert and B. J. Schwartz, "Evaporation vs. Solution Sequential Doping of Conjugated Polymers: F4TCNQ Doping of Micrometer-Thick P3HT Films for Thermoelectrics," J. Phys. Chem. C 123, 22711-24 (2019); DOI: 10.1021/acs.jpcc.9b05069.
M. G. Voss, D. T. Scholes, J. R. Challa and B. J. Schwartz, "Ultrafast Transient Absorption Spectroscopy of Doped P3HT Films: Distinguishing Free and Trapped Polarons," Faraday Disc. 216, 339-62 (2019). DOI: 10.1038/c8fd00201j.
T. J. Aubry, J. C. Axtell, V. M. Basile, K. J. Winchell, J. R. Lindemuth, T. M. Porter, J-Y. Liu, A. N. Alexandrova, C. P. Kubiak, S. H. Tolbert, A. M. Spokoyny and B. J. Schwartz, "Dodecaborane-Based Dopants Designed to Shield Anion Electrostatics Lead to Increased Carrier Mobility in a Doped Conjugated Polymer," Adv. Mater. 1805647, 1-8 (2019). DOI: 10.1002/adma.201805647.
E. P. Farr, M. T. Fontana, C.-C. Zho, P. Wu, Y. Li, N. Knutson, Y. Rubin and B. J. Schwartz, “Bay-Linked Perylenediimides are Two Molecules in One: Insights from Ultrafast Spectroscopy, Temperature Dependence and TD-DFT Calculations,” J. Phys. Chem. C 123, 2127-38 (2019). DOI: 10.1021/acs.jpcc.8b11493.
D. T. Scholes, P. Y. Yee, G. R. McKeown, S. Li, H. Kang, J. R. Lindemuth, X. Xia, S. C. King, D. S. Seferos, S. H. Tolbert and B. J. Schwartz, "Designing Conjugated Polymers for Molecular Doping: The Roles of Crystallinity, Swelling and Conductivity in Sequentially-Doped Selenophene-Based Copolymers," Chem. Mater. 31(1), 73-82 (2019). DOI: 10.1021/acs.chemmater.8b02648.
T. J. Aubry, A. S Ferreira, P. Y. Yee, J. C. Aguirre, S. A. Hawks, M. T. Fontana, B. J. Schwartz and S. H. Tolbert, “Processing Methods for Obtaining a Face-On Crystalline Domain Orientation in Conjugated Polymer-Based Photovoltaics," J. Phys. Chem. C 122(27), 15078-89 (2018); DOI: 10.1021/acs.jpcc.8b02859.
M. T. Fontana, H. Kang, P. Y. Yee, Z. Fan, S. A. Hawks, L. T. Schelhas, S. Subramaniyan, Y.-J. Hwang, S. A. Jenekhe, S. H. Tolbert and B. J. Schwartz, “Low-Vapor-Pressure Solvent Additives Function as Polymer Swelling Agents in Bulk Heterojunction Organic Photovoltaics,” J. Phys. Chem. C 122(29) 16574-88 (2018); DOI: 10.1021/acs.jpcc.8b04192.
C.-C. Zho, V. Vlcek, D. Neuhauser and B. J. Schwartz, "Thermal Equilibration Controls H-Bonding and the Vertical Detachment Energy of Water Cluster Anions," J. Chem. Phys. Lett. 9, 5173-8 (2018). DOI: 10.1021/acs.jpclett.8b02152.
D. R. Widmer and B. J. Schwartz, "Solvents Can Control Solute Molecular Identity," Nature Chem. 10, 910-6 (2018); DOI: 10.1038/s41557-018-066-z.
M. T. Fontana, H. Kang, P. Y. Yee, S. A. Hawks, L. T. Schelhas, S. Subramaniyan, Y.-J. Hwang, S. A. Jenekhe, S. H. Tolbert and B. J. Schwartz, "Low-Vapor-Pressure Solvent Additives Function as Polymer Swelling Agents in Bulk Heterojunction Organic Photovoltaics," J. Phys. Chem. C 122(29), 16574-88 (2018); DOI: 10.1021/acs.jpcc.8b04192.
T. J. Aubry, A. S. Ferreira, P. Y. Yee, J. C. Aguirre, S. A. Hawks, M. T. Fontana, B. J. Schwartz and S. H. Tolbert, "Processing Methods for Obtaining a Face-On Crystalline Domain Orientation in Conjugated Polymer-Based Photovoltaics," J. Phys. Chem. C 122(27), 15078-89 (2018); DOI: 10.1021/acs.jpcc.8b02859.
M. T. Fontana, T. J. Aubry, D. T. Scholes, S. A. Hawks and B. J. Schwartz, "Rational Development of Polymer Solar Cells Through Sequential Processing: Optimizing Bulk Heterojunctions via Control of Polymer Swelling," in World Scientific Handbook of Organic Optoelectronic Devices, B. C. Thompson, ed., pp. 309-48 (2018). ISBN: 978-981-3239-85-2; DOI: 10.1142/9789813239517_0008.
B. J. Schwartz, "New Physical Insights for Manuscripts on Organic and Perovskite-Based Photovoltaics (and Other Optoelectronic Devices)," J. Phys. Chem. C 121(33), 17559 (2017). INVITED VIEWPOINT ARTICLE. DOI: 10.1021/acs.jpcc.7b07675.
D. T. Scholes, P. Y. Yee, J. R. Lindemuth, H. Kang, J. Onorato, R. Ghosh, C. K. Luscombe, F. C. Spano, S. H. Tolbert and B. J. Schwartz, "The Effects of Crystallinity on Charge Transport and the Structure of Sequentially-Processed F4TCNQ-Doped Conjugated Polymer Films," Adv. Funct. Mater. 1702654, 1-13 (2017); DOI: 10.1002/adfm.201702654.
E. P. Farr, C.-C. Zho, J. R. Challa and B. J. Schwartz, "Temperature Dependence of the Hydrated Electron's Excited-State Relaxation II: Elucidating the Relaxation Mechanism Through Ultrafast Transient Absorption and Stimulated Emission Spectroscopy," J. Chem. Phys. 147, 074504, 1-10 (2017); DOI: 10.1063/1.4985906.
C.-C. Zho, E. P. Farr, W. J. Glover and B. J. Schwartz, "Temperature Dependence of the Hydrated Electron's Excited-State Relaxation I: Simulation Predictions of Resonance Raman and Pump-Probe Transient Absorption Spectra of Cavity and Non-Cavity Models," J. Chem. Phys. 147, 074503, 1-14 (2017); DOI: 10.1063/1.4985905.
C.-C. Zho and B. J. Schwartz, "Time-Resolved Photoelectron Spectroscopy of the Hydrated Electron: Comparing Cavity and Non-Cavity Models to Experiment," J. Phys. Chem. B, 120, 12604-14 (2016); DOI: 10.1021/acs.jpcb.6b07852
B. Y. Finck and B. J. Schwartz, "Drift-Diffusion Studies of Compositional Morphology in Bulk Heterojunctions: The Role of the Mixed Phase in Photovoltaic Performance," Phys. Rev. Applied 6, 054008, 1-16 (2016); DOI: 10.1103/PhysRevApplied.6.054008.
W. J. Glover and B. J. Schwartz, "Short-Range Electron Correlation Stabilizes Noncavity Solvation of the Hydrated Electron," J. Chem. Theory Comput. 12, 5117-31 (2016); DOI: 10.1021/acs.jctc.6b00472.
A. S. Ferreira, J. C. Aguirre, S. Subramaniyan, S. A. Jenekhe, S. H. Tolbert and B. J. Schwartz, "Understanding How Polymer Properties Control OPV Device Performance: Regioregularity, Swelling and Morphology Optimization Using Random Poly(3-butylthiophene-co-3-octylthiophene) Polymers," J. Phys. Chem. C 120(39), 22115-25 (2016); DOI: 10.1021/acs.jpcc.6b03300.
J. R. Casey, B. J. Schwartz and W. J. Glover, "Free Energies of Cavity and Noncavity Hydrated Electrons at the Instantaneous Air/Water Interface," J. Phys. Chem. Lett. 7, 3192-8 (2016); DOI: 10.1021/acs.jpclett.6b01150.
R. C. Huber, A. S. Ferreira, J. C. Aguirre, D. Kilbride, D. Toso, K. Mayoral, T. G. Mason, Z. H. Zhou, N. Kopidakis, Y. Rubin, B. J. Schwartz and S. H. Tolbert, "Structure and Conductivity of Semiconducting Polymer Hydrogels," J. Phys. Chem. B 120, 6215-24 (2016); DOI: 10.1021/acs.jpcb.6b02202.
S. Huang, G. Zhang, N. S. Knutson, M. T. Fontana, R. C. Huber, A. S. Ferreira, S. H. Tolbert, B. J. Schwartz and Y. Rubin, "Beyond PCBM: Methoxylated 1,4-Bisbenzyl [60]Fullerene Adducts for Efficient Organic Solar Cells," J. Mater. Chem. A 4, 416-24 (2016); DOI: 10.1039/C5TA07688A. SELECTED AS A J. MATER. CHEM "HOT PAPER".
D. T. Scholes, S. A. Hawks, P. Y. Yee, H. Wu, J. R. Lindemuth, S. H. Tolbert and B. J. Schwartz, "Overcoming Film Quality Issues for Conjugated Polymers Doped with F₄TCNQ by Solution Sequential Processing: Hall Effect, Structural and Optical Measurements," J. Phys. Chem. Lett. 6, 4786-93 (2015); DOI: 10.1021/acs.jpclett.5b02332.
G. Zhang, S. A. Hawks, C. Ngo, L. T. Schelhas, D. T. Scholes, H. Kang, J. C. Aguirre, S. H. Tolbert and B. J. Schwartz, "Extensive Penetration of Evaporated Metal in Fullerene Films: Intercalated Metal Nanostructures and Influence on Device Architecture," ACS Appl. Mater. & Inter. 7, 25247-58 (2015); DOI: 10.1021/acsami.5b06944.
B. Y. Finck and B. J. Schwartz, "Drift-Diffusion Modeling of the Effects of Structural Disorder on the Mobility and Performance of Organic Photovoltaic Devices," Phys. Review Appl. 4, 034006, 1-13 (2015); DOI: 10.1103/PhysRevApplied.4.034006.
R. C. Huber, A. S. Ferreira, D. Kilbride, R. Thompson, N. S. Knutson, L. Sudha Devi, D. B. Toso, J. Reddy Challa, H. Zhou, Y. Rubin, B. J. Schwartz and S. H. Tolbert, "Long-lived Photoinduced Polaron Formation in Conjugated Polyelectrolyte/Fullerene Assemblies," Science 348, 1340-3 (2015); DOI: 10.1126/science.aaa6850.
S. A. Hawks, B. Y. Finck and B. J. Schwartz, "Theory of Current Transients in Planar Semiconduncting Devices: Insights and Applications to Organic Solar Cells," Phys. Rev. Appl. 3, 044014, 1-13 (2015); DOI: 10.1103/PhysRevApplied.3.044014.
J. C. Aguirre, S. A. Hawks. S. Subramanyian, S. A. Jenekhe and B. J. Schwartz, "Sequential Processing for Organic Photovoltaics: Design Rules for Morphology Control by Tailored Semi-Orthogonal Solvent blends," Adv. Energy Mater. 1402020, 1-11 (2015); DOI: 10.1002/aenm.201402020.
W. J. Glover, J. R. Casey and B. J. Schwartz, "Free Energies of Quantum Particles: The Coupled-Perturbed Quantum Umbrella Sampling Method," J. Chem. Theor. Comput. 10, 4661-71 (2014); DOI: 10.1021/ct500661t.
G. Zhang, R. Huber, A. Ferreira, S. D. Body, C. K. Luscombe, S. H. Tolbert and B. J. Schwartz, "Crystallinity Effects in Sequentially-Processed and Blend-Cast Bulk Heterojunction Polymer/Fullerene Photovoltaics," to appear in J. Phys. Chem. C. 118, 18424-35 (2014); DOI: 10.1021/jp5054315.
S. A. Hawks, J. C. Aguirre, L. T. Schelhas, R. J. Thompson, R. C. Huber, A. S. Ferreira, G. Zhang, A. A. Herzing, S. H. Tolbert and B. J. Schwartz, "Comparing Matched Polymer:Fullerene Solar Cells Made By Solution Sequential Processing and Traditional Blend Casting: Nanoscale Structure and Device Performance," J. Phys. Chem. C 118, 17413-25 (2014); DOI: 10.1021/jp504560r.
R. A. Street, S. A. Hawks, P. Khlyabich, G. Li, B. J. Schwartz, B. Thompson and Y. Yang, "The Electronic Structure and Transition Energies in Polymer-Fullerene Bulk Heterojunctions," J. Phys. Chem. C 118, 21873-83 (2014); DOI: 10.1021/jp507097h.
J. C. Aguirre, C. Arnsten, S. Hernandez, R. Huber, A. M. Nardes, M. Halim, D. Kilbride, Y. Rubin, S. H. Tolbert, N. Kopidakis, B. J. Schwartz and D. Neuhauser, "Understanding Local and Macroscopic Electron Mobilities in the Fullerene Network of Conjugated Polymer-Based Solar Cells: Time-Resolved Microwave Conductivity and Theory," Adv. Funct. Mater. 24(6), 784-92 (2014); DOI: 10.1002/adfm.201301757.
J. C. Aguirre, A. Ferreira, H. Ding, S. A. Jenekhe, N. Kopidakis, M. D. Asta, L. Pilon, Y. Rubin, S. Tolbert, B. J. Schwartz, B. Dunn and V. Ozolins, "A Panoramic View of Electrochemical Pseudocapacitor and Organic Solar Cell Research in Molecularly Engineered Energy Materials (MEEM)," FEATURE ARTICLE, J. Phys. Chem. C, 118(34), 19505-23 (2014); DOI: 10.1021/jp501047j.
T. M. Guardado-Alvarez, L. Sudha Devi, J.-M. Vabre, T. A. Pecorelli, B. J. Schwartz, J. O. Durand, O. Mongin, M. Blanchard-Desce and J. I. Zink, "Photo-redox Activated Drug Delivery Systems Operating Under Two-Photon Excitation in the Near-IR," Nanoscale 6(9), 4652-8 (2014); DOI: 10.1039/C3NR06155H.
J. R. Casey, A. Kahros and B. J. Schwartz, "To Be or Not to Be in a Cavity? The Hydrated Electron Dilemma," FEATURE ARTICLE, J. Phys. Chem. B 117(46), 14173-82 (2013); DOI: 10.1021/jp407912k.
A. Kahros and B. J. Schwartz, "Response to 'Comment on "Going Beyond the Frozen Core Approximation: Development of Coordinate-Dependent Pseudopotentials and Application to Na₂⁺" [J. Chem. Phys. 139, 147101 (2013)'," J. Chem Phys. 139, 147102, 1-2 (2013); DOI: 10.1063/1.4823833.
T. M. Guardado-Alvarez, L. Sudha Devi, M. M. Russell, B. J. Schwartz and J. I. Zink, "Activation of Snap-Top Capped Mesoporous Silica Nanocontainers Using Two Infrared Photons," J. Am. Chem. Soc. 135, 14000-3 (2013); DOI: 10.1021/ja407331n.
B. Y. Finck and B. J. Schwartz, "Understanding the Origin of the S-curve in Conjugated Polymer/Fullerene Photovoltaics from Drift-Diffusion Simulations," Appl. Phys. Lett. 103, 053306, 1-4 (2013); DOI: 10.1063/1.4817396.
S. C. Doan and B. J. Schwartz, "The Nature of Solvated Electrons in Polar Fluids: Anion--Solvated Electron Equilibrium and Polarized Hole-Burning in Liquid Acetonitrile," J. Phys. Chem. Lett. 4, 1471-6 (2013); DOI: 10.1021/jz400621m.
S. C. Doan and B. J. Schwartz, "Ultrafast Studies of Excess Electrons in Liquid Acetonitrile: Revisiting the Solvated Electron, Solvent Dimer Anion Equilibrium," J. Phys. Chem. B 117, 4216-21 (2013); DOI: 10.1021/jp303591h.
A. Kahros and B. J. Schwartz, "Going Beyond the Frozen Core Approximation: Development of Coordinate-Dependent Pseudopotentials and Application to Na₂⁺," J. Chem. Phys. 138, 054110, 1-9 (2013); DOI: 10.1063/1.4784925. See also our Erratum for this article: J. Chem. Phys. 139, 149901, 1-2 (2013), and the Comment and Reply listed above.
J. R. Casey, R. E. Larsen and B. J. Schwartz, "Resonance Raman and Temperature-Dependent Electron Absorption Spectra of Cavity and Non-Cavity models of the Hydrated Electron," Proc. Nat. Acad. Sci. USA 110(8), 2712-7 (2013); DOI: 10.1073/pnas.1219438110.
A. P.-Z. Clark, C. Shi, B. C. Ng, J. N. Wilking, A. L. Ayzner, A. Z. Stieg, B. J. Schwartz, T. G. Mason, Y. Rubin, and S. H. Tolbert, "Self-Assembling Semiconducting Polymers, Rods and Gels from Electronic Materials," ACS Nano 7(2), 962-77 (2013); DOI: 10.1021/nn304437k.
A. L. Ayzner, S. C. Doan, B. Tremolet de Villers and B. J. Schwartz, "Ultrafast Studies of Exciton Migration and Polaron Production in Sequentially Solution-Processed Conjugated Polymer/Fullerene Quasi-Bilayer Photovoltaics," J. Phys. Chem. Lett. 3, 2281-7 (2012).
A. M. Nardes, A. L. Ayzner, S. R. Hammond, A. J. Ferguson, B. J. Schwartz and N. Kopidakis, "Photoinduced Charge Carrier Generation and Decay in Sequentially-Deposited Polymer/Fullerene Layers: Bulk Heterojunction vs. Planar Interface," J. Phys. Chem. C. 116, 7293-305 (2012).
R. D. Kennedy, M. Halim, S. I. Khan, B. J. Schwartz, S. H. Tolbert and Y. Rubin, "Crystal Packing Motifs for a Series of 6,9,12,15,18-Pentaaryl-1-hydro[60]fullerenes," Chem. Eur. J. 18, 7418-33 (2012).
S. C. Doan, G. Kuzmanich, M. Gard, M. Garcia-Garibay and B. J. Schwartz, "Ultrafast Spectroscopic Observation of a Quantum Chain Reaction: The Photodecarbonylation of Nanocrystalline Diphenylcyclopropenone," J. Phys. Chem. Lett. 3, 81-6 (2012).
A. E. Bragg, G. U. Kanu and B. J. Schwartz, "Nanometer-Scale Phase Separation and Preferential Solvation in THF-Water Mixtures: Ultrafast Electron Hydration and Recombination Dynamics Following CTTS Excitation of I¯," J. Phys. Chem. Lett. 2, 2797-2804 (2011).
C. J. Tassone, A. L. Ayzner, R. D. Kennedy, M. Halim, M. So, Y. Rubin, S. H. Tolbert and B. J. Schwartz, "Using Pentaaryl Fullerenes to Understand Network Formation in Conjugated Polymer-Based Bulk Heterojunction Solar Cells," J. Phys. Chem. C. 115, 22563-71 (2011).
W. J. Glover, R. E. Larsen and B. J. Schwartz, "Simulating the Formation of Sodium:Electron Tight-Contact Pairs: Watching the Solvation of Atoms in Liquids One Molecule at a Time," J. Phys. Chem. A 115, 5887-94 (2011).
M. Xue, L. Li, B. Tremolet de Villers, H. Shen, J. Zhu, Z. Yu, A. Z. Steig, Q. Pei, B. J. Schwartz and K. L. Wang, "Charge-carrier Dynamics in Hybrid Plasmonic Organic Solar Cells with Ag Nanoparticles," Appl. Phys. Lett. 98, 253302, 1-3 (2011).
R. E. Larsen, W. J. Glover and B. J. Schwartz, "Response to Comments on 'Does the Hydrated Electron Occupy a Cavity?'," Science 331, 1387-e (2011). See also the Comments on our paper by Madarasz and Turi and also by Jacobson and Herbert.
R. B. Laghumavarapu, G. Mariayani, J. Shapiro, B. Tremolet de Villers, P. Senanayake, A. Lin, B. J. Schwartz and D. L. Huffaker, "Hybrid Solar Cells Using GaAs Nanopillars," Proc. 35th IEEE Photovoltaics Specialists, 943-5 (2010).
W. J. Glover, R. E. Larsen and B. J. Schwartz, "The Nature of Sodium Atoms/(Na⁺,e¯) Contact Pairs in Liquid Tetrahydrofuran," J. Phys. Chem. B. 114, 11535-43 (2010).
G. Mariani, R. B. Laghumavarapu, B. Tremolet de Villers, J. Shapiro, P. Senanayake, A. Lin, B. J. Schwartz and D. L. Huffaker, "Hybrid Conjugated Polymer Solar Cells Using Patterned GaAs Nanopillars," Appl. Phys. Lett. 9, 013107, 1-3 (2010).
I. M. Craig, C. J. Tassone, S. H. Tolbert and B. J. Schwartz, "Second Harmonic Generation in Conjugated Polymer Films: A Sensitive Probe of How Bulk Polymer Crystallinity Changes with Spin Speed," COVER ARTICLE, J. Chem. Phys. 133, 044901, 1-11 (2010).
R. E. Larsen, W. J. Glover and B. J. Schwartz, "Does the Hydrated Electron Occupy a Cavity?", Science 329, 65 (2010). See also Ken Jordan and Mark Johnson's perspective on our paper (and also the Comments and our Response, listed above).
A. E. Bragg, W. J. Glover and B. J. Schwartz, "Watching the Solvation of Atoms in Liquids One Solvent Molecule at a Time," Phys. Rev. Lett. 104, 233005, 1-4 (2010).
W. J. Glover, R. E. Larsen and B. J. Schwartz, "First Principles Multi-electron Mixed Quantum/Classical Simulations in the Condense Phase. II. The Charge-Transfer-to-Solvent States of Sodium Anions in Liquid Tetrahydrofuran," COVER ARTICLE, J. Chem. Phys. 132, 144102, 1-13 (2010).
W. J. Glover, R. E. Larsen and B. J. Schwartz, "First Principles Multi-electron Mixed Quantum/Classical Simulations in the Condensed Phase. I. An Efficient Fourier-grid Method for Solving the Many-Electron Problem," J. Chem. Phys. 132, 144101, 1-11 (2010). This paper was one of the 20-most downloaded papers from JCP for the month of April 2010.
W. J. Glover, R. E. Larsen and B. J. Schwartz, "How does a Solvent Affect Chemical Bonds? Mixed Quantum/Classical Simulations with a Full CI Treatment of the Bonding Electrons," J. Phys. Chem. Lett. 1, 165-9 (2010).
A. L. Ayzner, C. J. Tassone, S. H. Tolbert and B. J. Schwartz, "Reappraising the Need for Bulk Heterojunctions in Polymer-Fullerene Photovoltaics: The Role of Carrier Transport in All-Solution-Processed P3HT:PCBM Bilayer Solar Cells," J. Phys. Chem. C 113, 20050-60 (2009).
B. Tremolet de Villers, C. J. Tassone, S. H. Tolbert and B. J. Schwartz, "Improving the Reproducibility of P3HT:PCBM Solar Cells by Controlling the PCBM:Cathode Interface," J. Phys. Chem. C 113, 18978-82 (2009).
M. C. Cavanagh and B. J. Schwartz, "Searching for Solvent Cavities via Electron Photodetachment: The Ultrafast Charge-Transfer-to-Solvent (CTTS) Dynamics of Sodide in a Series of Ether Solvents," J. Chem. Phys. 131, 154506, 1-12 (2009).
R. E. Larsen, W. J. Glover and B. J. Schwartz, "Comment on 'An electron-water pseudopotential for condensed-phase simulation' [J. Chem. Phys. 86, 3472 (1987)]," J. Chem. Phys. 131, 037101, 1-2 (2009). See also Schnitker and Rossky's Reply.
I. M. Craig, H. Duong, F. Wudl and B. J. Schwartz, "A New Route to Dual Fluorescence: Spectroscopic Properties of the Valence Tautomers of a 3-(2H)-Isoquinolinone Derivative," Chem. Phys. Lett. 477, 319-24 (2009).
R. Kennedy, A. L. Ayzner, D. D. Wanger, C. T Day, M. Halim, S. I. Khan, S. H. Tolbert, B. J. Schwartz and Y. Rubin, "Self-Assembling Fullerenes for Improved Bulk-Heterojunction Photovoltaic Devices," J. Am. Chem. Soc. 130(51), 17290-2 (2008).
A. L. Ayzner, D. D. Wanger, C. J. Tassone, S. H. Tolbert and B. J. Schwartz, "Room to Improve Conjugated Polymer-Based Solar Cells: Understanding How Thermal Annealing Affects the Fullerene Component of a Bulk Heterojunction Photovoltaic Device," J. Phys. Chem. C 112, 18711-6 (2008).
W. J. Glover, R. E. Larsen and B. J. Schwartz, "The roles of electronic exchange and correlation in charge-transfer-to-solvent dynamics: Many-electron non-adiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase," J. Chem. Phys. 129, 164505, 1-20 (2008).
A. E. Bragg, M. C. Cavanagh and B. J. Schwartz, "Linear Response Breakdown in Solvation Dynamics Induced by Atomic Electron Transfer Reactions," Science 321, 1817-22 (2008). See also the perspective on our work by Rich Stratt in the same issue of Science on p. 1789.
M. C. Cavanagh, R. M. Young and B. J. Schwartz, "The Roles of the Solute and Solvent Cavities in Charge-Transfer-to-Solvent (CTTS) Dynamics: Ultrafast Studies of Potasside and Sodide in Diethyl Ether," J. Chem. Phys. 129, 134503, 1-10 (2008).
B. J. Schwartz, "Conjugated Polymers: What Makes a Chromophore?" Nature Materials 7, 427-8 (2008) (invited News & Views article).
A. E. Bragg and B. J. Schwartz, "The Ultrafast Charge-Transfer-to-Solvent Dynamics of Iodide in Tetrahydrofuran. 2. Photoinduced Electron Transfer to Counterions in Solution," J. Phys. Chem. A 112, 3530-43 (2008).
A. E. Bragg and B. J. Schwartz, "The Ultrafast Charge-Transfer-to-Solvent Dynamics of Iodide in Tetrahydrofuran. 1. Exploring the Roles of Solvent and Solute Electronic Structure in Condensed-Phase Charge Transfer Reactions," J. Phys. Chem. B 112, 483-94 (2008).
I. B. Martini, I. M. Craig, W. C. Molenkamp, H. Miyata, S. H. Tolbert and B. J. Schwartz, "Controlling Optical Gain in Semiconductor Polymers with Nanoscale Chain Positioning and Alignment," Nature Nanotechnology 2, 647-52 (2007).
M. C. Cavanagh, R. E. Larsen and B. J. Schwartz, "Watching Na atoms Solvate into Na⁺:e¯ Contact Pairs: Untangling the Ultrafast Charge-Transfer-to-Solvent Dynamics of Na¯ in Tetrahydrofuran (THF)," J. Phys. Chem. A 111, 5144-57 (2007).
I. A. Shkrob, W. J. Glover, R. E. Larsen and B. J. Schwartz, "The Stucture of the Hydrated Electron. Part 2. A Mixed Quantum/Classical Molecular Dynamics Embedded Cluster Density Functional Theory:Single-Excitation Configuration Interaction Study," J. Phys. Chem. A 111, 5232-5243 (2007).
B. Tremolet de Villers and B. J. Schwartz, "Destruction of Amplified Spontaneous Emission via Chemical Doping at Low Work-Function Metal/Conjugated Polymer Interfaces," Appl. Phys. Lett. 90, 091106, 1-3 (2007).
A. D. Smith, C. K.-F. Shen, S. R. Roberts, R. Helgeson and B. J. Schwartz, "Ionic Strength and Solvent Control over the Physical Structure, Electronic Properties and Superquenching of Conjugated Polyelectrolytes," Res. Chem. Intermed. 33(1-2), 125-42 (2007).
M. J. Bedard-Hearn, R. E. Larsen and B. J. Schwartz, "Moving Solvated Electrons with Light: Nonadiabatic Mixed Quantum/Classical Molecular Dynamics Simluations of the Relocalization of Photoexcited Solvated Electrons in Tetrahydrofuran (THF)," J. Chem. Phys. 125(19), 194509, 1-8 (2006).
R. E. Larsen, M. J. Bedard-Hearn and B. J. Schwartz, "Exploring the Role of Decoherence in Condensed-Phase Nonadiabatic Dynamics: A Comparison of Different Mixed Quantum/Classical Simulation Algorithms for the Excited Hydrated Electron," J. Phys Chem. B 110(40), 20055-66 (2006).
M. J. Bedard-Hearn, R. E. Larsen and B. J. Schwartz, "Projections of Quantum Observables onto Classical Degrees of Freedom in Mixed Quantum/Classical Simulations: Understanding Linear Response Failure for the Photoexcited Hydrated Electron," Phys. Rev. Lett. 97, 130403, 1-4 (2006).
C. J. Smallwood, Ross E. Larsen, William J. Glover and B. J. Schwartz, "A Computationally-Efficient Exact Pseudopotential Method. I. Analytic Reformulation of the Phillips-Kleinman Theory," J. Chem. Phys. 125, 074102, 1-8 (2006).
C. J. Smallwood, C. N. Mejia, William J. Glover, R. E. Larsen and B. J. Schwartz, "A Computationally-Efficient Exact Pseudopotential Method. II. Application to the Molecular Pseudopotential of an Excess Electron Interacting with Tetrahydrofuran (THF)," J. Chem. Phys. 125, 074103, 1-9 (2006).
R. E. Larsen and B. J. Schwartz, "Nonadiabatic Molecular Dynamics Simulations of Correlated Electrons in Solution. I. Full Configuration Interaction (CI) Excited-state Relaxation Dynamics of Hydrated Dielectrons," J. Phys. Chem. B 110, 9681-91 (2006).
R. E. Larsen and B. J. Schwartz, "Nonadiabatic Molecular Dynamics Simulations of Correlated Electrons in Solution. II. A Prediction for the Observation of Hydrated Dielectrons with Pump-Probe Spectroscopy," J. Phys. Chem. B 110, 9692-7 (2006).
R. E. Larsen and B. J. Schwartz, "Full Configuration Interaction Computer Simluation Study of the Thermodynamic and Kinetic Stability of Hydrated Dielectrons," J. Phys. Chem. B 110, 1006-14 (2006).
M. J. Bedard-Hearn, R. E. Larsen and B. J. Schwartz, "Mean-Field Dynamics with Stochastic Decoherence (MF-SD): A New Algorithm for Nonadiabatic Mixed Quantum/Classical Molecular Dynamics Simulations with Nuclear-Induced Decoherence," J. Chem. Phys. 123, 234106, 1-17 (2005).
M. J. Bedard-Hearn, R. E. Larsen and B. J. Schwartz, "The Role of Solvent Structure in the Absorption Spectrum of Solvated Electrons: Mixed Quantum/Classical Simulations in Tetrahydrofuran (THF)," J. Chem. Phys. 122, 134506, 1-11 (2005).
T. Mitsumori, I. M. Craig, I. B. Martini, B. J. Schwartz and F. Wudl, "Synthesis and Color Tuning Properties of Blue Highly Fluorescent Vinyl Polymers Containing a Pendant Pyrrolopyridazine," Macromol. 38, 4698-704 (2005).
I. B. Martini, E. R. Barthel and B. J. Schwartz, "Building a Molecular-Level Picture of the Ultrafast Dynamics of the Charge-Transfer-to-Solvent Reaction of Sodide (Na¯)," Pure Appl. Chem. 76, 1809-25 (2004).
I. B. Martini and B. J. Schwartz, "Exciton-exciton Annihilation and the Production of Interchain Species in Conjugated Polymer Films," Polym. Preprints 45, 201-2 (2004).
M. C. Cavanagh, I. B. Martini and B. J. Schwartz, "Revisiting the Pump-Probe Polarized Hole-Burning of the Hydrated Electron: Is its Absorption Spectrum Inhomogeneously Broadened?," Chem. Phys. Lett. 396(4-6), 359-66 (2004).
R. E. Larsen and B. J. Schwartz, "Mixed Quantum/Classical Molecular Dynamics Simulations of the Hydrated Dielectron: The Role of Exchange in Condensed-Phase Structure, Dynamics and Spectroscopy," J. Phys. Chem. B 108(31), 11760-73 (2004).
I. B. Martini and B. J. Schwartz, "Elucidating the Initial Dynamics of Electron Photodetachment from Atoms in Liquids Using Variably Time-Delayed Resonant Multiphoton Ionization," J. Chem. Phys. 121(1), 374-9 (2004).
I. B. Martini, A. D. Smith and B. J. Schwartz, "Evidence for the Direct Production of Interchain Species in Conjugated Polymer Films: The Ultrafast Stimulated Emission and Fluorescence Dynamics of MEH-PPV," Phys. Rev. B, 69(3) 035204, 1-12 (2004).
X. Yin, N. Fang, X. Zhang, I. B. Martini and B. J. Schwartz, "Near-Field Multiphoton Nanolithography Using an Apertureless Near-Field Probe," Proc. SPIE 5211, 96-103 (2003).
C. F.-K. Shen, G. Sommez, A. D. Smith, B. J. Schwartz, Y. Rubin and F. Wudl, "Photocurrent Generated with a Homoconjugated Bisfulleroid Polymer," Polym. Preprints 44, 348-9 (2003).
M. J. Bedard-Hearn, R. E. Larsen and B. J. Schwartz, "Understanding Nonequilibrium Solvent Motions Through Molecular Projections: Computer Simulations of Solvation Dynamics in Liquid Tetrahydrofuran (THF)," J. Phys. Chem. B 107(51), 14464-75 (2003).
C. J. Smallwood, W. B. Bosma, R. E. Larsen and B. J. Schwartz, "The Role of Symmetry in Charge-Transfer-to-Solvent Reactions: Quantum Non-Adiabatic Computer Simulation of Photoexcited Sodium Anions," J. Chem. Phys. 119(21), 11263-77 (2003).
R. E. Larsen and B. J. Schwartz, "An Efficient Real-Space Configuration-Interaction Method for Simulation of Multi-Electron Mixed Quantum/Classical Non-Adiabatic Dynamics in the Condensed Phase," J. Chem. Phys. 119(15), 7672-84 (2003).
P. G. Conrad II, P. T. Nishimura, D. Aherne, B. J. Schwartz, D. Wu, N. Fang, X. Zhang, J. Roberts, and K. J. Shea, "Functional Molecularly Imprinted Polymer Microstructures Fabricated Using Microstereolithographic Techniques," Adv. Mat. 15(18), 1541-4 (2003).
E. R. Barthel and B. J. Schwartz, "Mapping the Conduction Band Under CTTS Transitions: The Photodetachment Quantum Yield of Sodide (Na¯) in Tetrahydrofuran," Chem. Phys. Lett. 375(3-4), 435-43 (2003).
M. J. Bedard-Hearn, R. E. Larsen and B. J. Schwartz, "Hidden Breakdown of Linear Response: Projections of Molecular Motions in Non-Equilbrium Simulations of Solvation Dynamics," J. Phys. Chem. A. 107(24), 4773-7 (2003).
E. R. Barthel, I. B. Martini, E. Keszei and B. J. Schwartz, "Solvent Effects on the Ultrafast Dynamics and Spectroscopy of the Charge-Transfer-to-Solvent (CTTS) Reaction of Sodide," J. Chem. Phys. 118, 5916-31 (2003).
B. J. Schwartz, "Conjugated Polymers as Molecular Materials: How Chain Conformation and Film Morhpology Influence Energy Transfer and Interchain Interactions," Annu. Rev. Phys. Chem. 54, 141-72 (2003).
I. B. Martini, E. R. Barthel and B. J. Schwartz, "Control of an Electron Transfer Reaction Using a Sequence of Femtosecond Laser Pulses," in Ultrafast Phenomena XIII, M. Murnane, N. Scherer, R. J. D. Miller and A. M. Weiner (Eds.), Springer-Verlag (Berlin), 487-9 (2003).
E. R. Barthel, I. B. Martini, E. Keszei and B. J. Schwartz, "Solvent Control of Electron Transfer Dynamics," in Ultrafast Phenomena XIII, M. Murnane, N. Scherer, R. J. D. Miller and A. M. Weiner (Eds.), Springer-Verlag (Berlin), 459-61 (2003).
X. Yin, N. Fang, X. Zhang, I. B. Martini and B. J. Schwartz, "Near-Field Two-Photon Nanolithography Using an Apertureless Optical Probe ,"Appl. Phys. Lett. 81(19), 3663-5 (2002).
R. D. Schaller, P. T. Snee, J. C. Johnson, L. F. Lee, K. R. Wilson, L. H. Haber, R. J. Saykally, T.-Q. Nguyen and B. J. Schwartz, "Nanoscopic interchain aggregate domain formation in conjugated polymer films studied by third harmonic generation (THG) near-field scanning optical microscopy (NSOM)," J. Chem. Phys. 117(14), 6688-98 (2002).
R. D. Schaller, L. F. Lee, J. C. Johnson, L. H. Haber, R. J. Saykally, J. Vieceli, I. Benjamin, T.-Q. Nguyen and B. J. Schwartz, "The Nature of Interchain Excitations in Conjugated Polymers: Near-Field Optical Studies of Spatially-Varying Solvatochromism in Annealed MEH-PPV Films," J. Phys. Chem. B 106(37), 9496-506 (2002).
I. B. Martini and B. J. Schwartz, "On the Insensitivity of the Non-Adiabatic Relaxation of Solvated Electrons to the Details of their Local Solvent Environment," Chem. Phys. Lett. 360(1-2), 22-30 (2002).
I. B. Martini, E. R. Barthel and B. J. Schwartz, "Manipulating the Production and Recombination of Electrons During Electron Transfer: Femtosecond Control of the Charge-Transfer-to-Solvent (CTTS) Dynamics of the Sodium Anion," J. Am. Chem. Soc. 124(25), 7622-34 (2002).
T.-Q. Nguyen and B. J. Schwartz, "Ionomeric Control of Interchain Interactions, Morphology and the Electronic Properties of Conjugated Polymer Solutions and Films," J. Chem. Phys. 116(18), 8198-208 (2002).
E. R. Barthel, I. B. Martini and B. J. Schwartz, "How Does the Solvent Control Electron Transfer? Experimental and Theoretical Studies of the Simplest Charge Transfer Reaction," FEATURE ARTICLE, J. Phys. Chem. B 105(49) 11230-41 (2001).
T.-Q. Nguyen, R. Y. Yee and B. J. Schwartz, "Solution Processing of Conjugated Polymers: The Effects of Polymer Solubility on the Morphology and Electronic Properties of Semiconducting Polymer Films,"J. Photochem. Photobio. A 144, 21-30 (2001).
I. B. Martini, E. R. Barthel and B. J. Schwartz, "Optical Control of Electrons During Electron Transfer," Science 293, 462-5 (2001).
T.-Q. Nguyen, B. J. Schwartz, R. D. Schaller, J. C. Johnson, L. F. Lee, L. H. Haber and R. J. Saykally, "Near-Field Scanning Optical Microscopy (NSOM) Studies of the Relationship Between Interchain Interactions, Morphology and Energy Transport in Conjugated Polymer Films," J. Phys. Chem. B 105(22), 5153-60 (2001).
T.-Q. Nguyen, J. Wu, S. H. Tolbert and B. J. Schwartz, "Control of Energy Transport in Conjugated Polymers Using an Ordered Mesoporous Silica Matrix," Adv. Mat. 13, 609-11 (2001) (invited Research News article).
S. H. Tolbert, J. Wu, A. F. Gross, T.-Q. Nguyen and B. J. Schwartz, "Directional Energy Migration in an Oriented Nanometer-Scale Host/Guest Composite: Semiconducting Polymers Threaded into Mesoporous Silica," Micropor. Mesopor. Mat. 44-45, 445-51 (2001).
T.-Q. Nguyen, R. C. Kwong, M. E. Thompson and B. J. Schwartz, "Higher Efficiency Conjugated Polymer-Based LEDs by Control of Polymer Morphology and Interchain Interactions," Synth. Met. 119, 523-4 (2001).
B. J. Schwartz, T.-Q. Nguyen, J. Wu and S. H. Tolbert, "Interchain and Intrachain Exciton Transport in Conjugated Polymers: Ultrafast Studies of Energy Migration in Aligned MEH-PPV/Mesoporous Silica Composites," Synth. Met. 116(1-3), 35-40 (2001).
I. B. Martini, E. R. Barthel and B. J. Schwartz, "Mechanisms of the Ultrafast Production and Recombination of Solvated Electrons in Weakly-Polar Fluids: Comparison of Multiphoton Ionization and Detachment via the Charge-Transfer-to-Solvent Transition of Na¯ in THF," J. Chem. Phys. 113(24), 11245-57 (2000).
T.-Q. Nguyen, J. Wu, V. Doan, B. J. Schwartz and S. H. Tolbert, "Control of Energy Transfer in Oriented Conjugated Polymer/Mesoporous Silica Composites," Science 288(5466), 652-6 (2000).
P.-W. Wu, W. Cheng, I. B. Martini, B. Dunn, B. J. Schwartz and E. Yablonovitch, "Two-Photon Photographic Production of Three-Dimensional Metallic Structures within a Dielectric Matrix," Adv. Mat. 12(19), 1438-41 (2000).
E. R. Barthel, I. B. Martini and B. J. Schwartz, "Femtosecond Studies of the Charge-Transfer-to-Solvent Transition of the Sodium Anion in THF," in Ultrafast Phenomena XII, Springer Series in Chemical Physics 66, T. Elsasser, S. Mukamel, M. Murnane and N. Scherer (Eds.), Springer-Verlag, Berlin, pp. 479-81 (2000).
P.-W. Wu, B. Dunn, V. Doan, B. J. Schwartz, E. Yablonovitch and M. Yamane, "Controlling the Spontaneous Precipitation of Silver Nanoparticles in Sol-Gel Matrices," J. Sol-Gel Sci. Tech. 19(1-3), 249-52 (2000).
I. B. Martini, B. Ma, T. Da Ros, R. Helgeson, F. Wudl and B. J. Schwartz, "Ultrafast Competition Between Energy and Charge Transfer in a Functionalized Electron Donor/Fullerene Derivative," Chem. Phys. Lett. 327(5-6), 253-62 (2000).
D. Aherne, V. Tran and B. J. Schwartz, "Non-Linear, Non-Polar Solvation Dynamics in Water: The Roles of Electrostriction and Solvent Translation in the Breakdown of Linear Response," J. Phys. Chem. B 104(22), 5382-94 (2000).
E. R. Barthel, I. Martini and B. J. Schwartz, "Direct Observation of Charge-Transfer-to-Solvent (CTTS) Transitions: Ultrafast Dynamics of the Photoexcited Alkali Metal Anion Sodide (Na¯)," J. Chem. Phys. 112(21), 9433-44 (2000).
T.-Q. Nguyen, R. C. Kwong, M. E. Thompson and B. J. Schwartz, "Improving the Performance of Conjugated Polymer--Based Devices by Control of Interchain Interactions and Polymer Morphology," Appl. Phys. Lett. 76(17), 2454-6 (2000).
T.-Q. Nguyen, I. Martini, J. Liu and B. J. Schwartz, "Controlling Interchain Interactions in Conjugated Polymers: The Effects of Chain Morphology on Exciton-Exciton Annihilation and Aggregation in MEH-PPV Films," J. Phys. Chem. B 104(2), 237-55 (2000).
V. Tran and B. J. Schwartz, "The Role of Non-Polar Forces in Aqueous Solvation: Computer Simulation Study of Solvation Dynamics in Water Following Changes in Solute Size, Shape and Charge," J. Phys. Chem. B 103(26), 5570-80 (1999).
A. Sastre, A. Gouloumis, P. Vazquez, T. Torres, V. Doan, B. J. Schwartz, F. Wudl, L. Echegoyen, and J. Rivera, "Phthalocyanine-Azacrown-Fullerene Multicomponent System: Synthesis, Photoinduced Processes and Electrochemistry,"Org. Lett. 1(11), 1807-10 (1999).
P.-W. Wu, B. Dunn, E. Yablonovitch, V. Doan, and B. J. Schwartz, "Two-Photon Exposure of Photographic Film," J. Opt. Soc. Am. B Opt. Phys. 16(4), 605-8 (1999).
T.-Q. Nguyen, V. Doan and B. J. Schwartz, "Conjugated Polymer Aggregates in Solution: Control of Interchain Interactions,"J. Chem. Phys. 110(8), 4068-78 (1999).
G. Witzgall, R. Vrijen, E. Yablonovitch, V. Doan and B. J. Schwartz, "Single-Shot, Two-Photon Exposure of Commercial Photoresist for the Production of Three-Dimensional Structures," Opt. Lett. 23(22), 1745-7 (1998).
V. Doan, V. Tran and B. J. Schwartz, "Intensity-Dependent Stimulated Emission in Conjugated Polymers: The Mechanism for Line Narrowing," Chem. Phys. Lett. 288, 576-84 (1998).
F. Hide, M. A. Diaz-Garcia, B. J. Schwartz and A. J. Heeger, "New Developments in the Photonic Applications of Conjugated Polymers," Accts. Chem. Res. 30(10), 430-6 (1997).
F. Hide, B. J. Schwartz, M. A. Diaz-Garcia and A. J. Heeger, "Conjugated Polymers as Solid-State Laser Materials," Synth. Met. 91, 35-40 (1997).
M. A. Diaz-Garcia, F. Hide, B. J. Schwartz, M. D. Mcgehee, M. R. Andersson and A. J. Heeger, "Plastic Lasers: Comparison of Gain Narrowing with a Soluble Semiconducting Polymer in Waveguides and Microcavities," Appl. Phys. Lett. 70(24), 3191-3 (1997).
A. J. Heeger, F. Hide, M. A. Diaz-Garcia and B. J. Schwartz, "Conjugated Polymers as Thin Film Solid-State Laser Materials: Photopumped Gain-Narrowing in Waveguides and Lasing in Microcavities," Naval Research Reviews 2, 12-20 (1997).
B. J. Schwartz, F. Hide, M. R. Andersson and A. J. Heeger, "Ultrafast Studies of Stimulated Emission and Gain in Solid Films of Conjugated Polymers," Chem. Phys. Lett. 265(3-5), 327-33 (1997).
B. J. Schwartz, F. Hide, M. A. Diaz-Garcia, M. R. Andersson and A. J. Heeger, "Stimulated Emission and Lasing in Solid Films of Conjugated Polymers: Ultrafast Photophysics and Photon Confinement via Scattering," Phil. Trans. Soc. London Ser. A 355(1725), pp. 775-87 (1997).
F. Hide, M. A. Diaz-Garcia, M. D. McGehee, B. J. Schwartz, P. Kozodoy, S. P. DenBaars and A. J. Heeger, "Light Emission from Semiconducting Polymers: LEDs, Lasers and White Light for the Future," Proc. SPIE 3148, 22-33 (1997).
F. Hide, Benjamin J. Schwartz, M. A. Diaz-Garcia and A. J. Heeger, "Highly Photoluminescent Conjugated Polymers: Stimulated Emission and Device Applications," Proc. SPIE 3145, 36-47 (1997).
M. A. Diaz-Garcia, F. Hide, B. J. Schwartz, M. R. Andersson, Q. Pei and A. J. Heeger, "Plastic Lasers: Semiconducting Polymers as a New Class of Solid-State Laser Materials," Synth. Met. 84(1-3), 455-62 (1997).
B. J. Schwartz, F. Hide, M. R. Andersson and A. J. Heeger, "Observation of Stimulated Emission and Ultrafast Transient Absorption Dynamics from a Novel Alkyl-Substituted PPV," Synth. Met. 84(1-3), 663-4 (1997).
E. R. Bittner, B. J. Schwartz and P. J. Rossky, "Quantum Decoherence: A Consistent Histories Treatment of Condensed Phase Non-Adiabatic Quantum Molecular Dynamics," J. Mol. Struct. Theochem 389(3), 203-16 (1997).
B. J. Schwartz, M. A. Diaz-Garcia, F. Hide, M. R. Andersson, Q. Pei and A. J. Heeger, "Semiconducting Polymers as a New Class of Solid-State Laser Materials," Polym. Preprints 38(1), 325 (1997).
B. J. Schwartz, F. Hide, M. A. Diaz-Garcia and A. J. Heeger, "Laser Emission from Solutions and Films Containing a Semiconducting Polymer and TiO₂ Nanocrystals," Polym. Mater. Sci. Eng. 75, 451 (1996).
B. J. Schwartz and P. J. Rossky, "The Isotope Effect in Solvation Dynamics and Nonadiabatic Relaxation: A Quantum Simulation Study of the Photoexcited Solvated Electron in D₂O,"J. Chem. Phys. 105(16), 6997 (1996).
F. Hide, M. A. Diaz-Garcia, B. J. Schwartz, M. Andersson, Q. Pei and A. J. Heeger, "Semiconducting Polymers: A New Class of Solid-State Laser Materials," Science 273(5283), 1833 (1996).
F. Hide, B. J. Schwartz, M. A. Diaz-Garcia and A. J. Heeger, "Laser Emission from Solutions and Films Containing Semiconducting Polymer and Titanium Dioxide Nanocrystals," Chem. Phys. Lett. 256(4-5), 424 (1996).
B. J. Schwartz, E. R. Bittner, O. V. Prezhdo and P. J. Rossky, "Quantum Decoherence and the Isotope Effect in Condensed Phase Non-Adiabatic Molecular Dynamics Simulations," J. Chem. Phys. 104(15), 5942 (1996).
B. J. Schwartz, F. Hide, M. R. Andersson and A. J. Heeger, "Ultrafast Photophysics and Stimulated Emission from Novel Conjugated Polymers and Blends," in Ultrafast Phenomena X, Springer Series in Chemical Physics 62, P. F. Barbara, J. G. Fujimoto, W. H. Knox and W. Zinth (Eds.), Springer-Verlag, Berlin, p. 268 (1996).
B. J. Schwartz and P. J. Rossky, "The Interplay of Dielectric and Mechanical Relaxation in Solvation Dynamics,"J. Mol. Liq. 65-6, 23 (1995).
B. J. Schwartz and P. J. Rossky, "An Exploration of the Relationship between Solvation Dynamics and Spectrally Determined Solvent Response Functions by Computer Simulation,"J. Phys. Chem. 99(10), p. 2953 (1995).
R. L. Rucker, B. J. Schwartz, M. A. El-Bayoumi and C. B. Harris, "Ultrafast Dynamics of Sterically Hindered Tetraphenylmethylbutadiene in Liquids,"Chem. Phys. Lett. 235(5-6), p. 471 (1995).
J. L. McGowen, H. M. Ajo, J. Z. Zhang and B. J. Schwartz, "Femtosecond Studies of Hydrated Electron Recombination Following Multiphoton Ionization at 390 nm," Chem. Phys. Lett. 231(4-6), p. 504 (1994).
S. J. Rosenthal, B. J. Schwartz and P. J. Rossky, "Calculated Photon Echo Signals for the Aqueous Solvated Electron: The Origin of Ultrafast Electronic Dephasing," Chem. Phys. Lett. 229(4-5), p. 443 (1994).
B. J. Schwartz and P. J. Rossky, "Aqueous Solvation Dynamics with a Quantum Mechanical Solute: Computer Simulation Studies of the Photoexcited Hydrated Electron," J. Chem. Phys.101(8), p. 6902 (1994).
B. J. Schwartz and P. J. Rossky, "Pump-Probe Spectroscopy of the Hydrated Electron: A Quantum Molecular Dynamics Simulation," J. Chem. Phys. 101(8), p. 6917 (1994).
B. J. Schwartz and P. J. Rossky, "Hydrated Electrons as Probe of Local Anisotropy: Simulations of Ultrafast Polarization-Dependent Spectral Hole-Burning," Phys. Rev. Lett. 72(20), p. 3282 (1994).
B. J. Schwartz and P. J. Rossky, "Dynamical Elements of Transient Spectral Hole-Burning of the Hydrated Electron," J. Phys. Chem. 98(17), p. 4489 (1994).
B. J. Schwartz, J. C. King and C. B. Harris, "The Molecular Basis of Solvent Caging," in Ultrafast Dynamics of Chemical Systems, J. D. Simon (ed.), Kluwer, The Netherlands, p. 235 (1994).
S. E. Wallace-Williams, B. J. Schwartz, S. Moller, R. A. Goldbeck, W. A. Yee, M. A. El-Bayoumi and D. S. Kliger, "Excited State Spectra and Dynamics of Phenyl-Substituted Butadienes," J. Phys. Chem. 98(1), p. 60 (1994).
P. J. Rossky, B. J. Schwartz and W.-S. Sheu, "Electronic Relaxation Dynamics in Solution," in Ultrafast Phenomena IX, Springer Series in Chemical Physics 60, P. F. Barbara, W. H. Knox, G. A. Mourou and A. H. Zewail (Eds.), Springer-Verlag, Berlin, p. 53 (1994).
B. J. Schwartz and P. J. Rossky, "Polarized Ultrafast Transient Spectroscopy of the Hydrated Electron: Quantum Non-Adiabatic Molecular Dynamics Simulation," in Ultrafast Phenomena IX, Springer Series in Chemical Physics 60, P. F. Barbara, W. H. Knox, G. A. Mourou and A. H. Zewail (Eds.), Springer-Verlag, Berlin, p. 517 (1994).
J. C. King, J. Z. Zhang, B. J. Schwartz and C. B. Harris, "Vibrational Relaxation of M(CO)₆ (M = Cr, Mo, W): Effect of Metal Mass on Vibrational Cooling Dynamics and Non-Boltzmann Internal Energy Distributions," J. Chem. Phys. 99(10), p. 7595 (1993).
E. S. Peterson, B. J. Schwartz and C. B. Harris, "The Dynamics of Exciton Tunneling and Trapping in Condensed Xenon on Ultrafast Time Scales," J. Chem. Phys. 99(3), p. 1693 (1993).
B. J. Schwartz, J. C. King, J. Z. Zhang and C. B. Harris, "Direct Femtosecond Measurements of Single Collision Dominated Geminate Recombination Times of Small Molecules in Liquids," Chem. Phys. Lett. 203(5-6), p. 503 (1993).
B. J. Schwartz, L. A. Peteanu and C. B. Harris, "Solvent Effects on the Fast Proton Transfer of 3-Hydroxyflavone," in Ultrafast Phenomena VIII, Springer Series in Chemical Physics 55, J.-L. Martin, A. Migus, G. A. Mourou and A. H. Zewail (eds.), Springer-Verlag, Berlin, p. 525 (1993).
C. B. Harris, J. C. King, K. E. Schultz, B. J. Schwartz and J. Z. Zhang, "Energy Redistribution in Large Molecules in Solution on Ultrafast Time Scales," in Ultrafast Phenomena VIII, Springer Series in Chemical Physics 55, J.-L. Martin, A. Migus, G. A. Mourou and A. H. Zewail (eds.), Springer-Verlag, Berlin, p. 650 (1993).
J. Z. Zhang, B. J. Schwartz, J. C. King and C. B. Harris, "Ultrafast Studies of Photochromic Spiropyrans in Solutions," J. Am. Chem. Soc. 114(27), p. 10921 (1992).
B. J. Schwartz, L. A. Peteanu and C. B. Harris, "Direct Observation of Fast Proton Transfer: Femtosecond Photophysics of 3-Hydroxyflavone," J. Phys. Chem. 96(9), p. 3591 (1992).
R. Halsall, M. L. McMillan and B. J. Schwartz, "An Improved Method for Determining the Hydrocarbon Fraction of Diesel Particulates by Vacuum-Oven Sublimation," SAE Transactions, SAE Technical Paper 872136 (1987).
F. D. Bechetti, K. C. Harvey, B. J. Schwartz and M. L. Shapiro, "Time of Flight Measurement of the Speed of Light Using a Laser and a Low-Voltage Pockels-Cell Modulator," Am. J. Phys. 55(7), p. 632 (1987).

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