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. 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, "Tuning the
Crystal Structure of P3HT by Rub-Aligning Controls the
Propensity for Chemical Doping ," ACS Mater. Lett .
4 , 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 (CH3 CN)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 F4 TCNQ-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 F4 TCNQ
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 D2 O, "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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