Source: https://dmse.mit.edu/people/jeffrey-c-grossman
Timestamp: 2019-04-23 04:23:43+00:00

Document:
Jeffrey C. Grossman is the Morton and Claire Goulder and Family Professor in Environmental Systems and a Professor in the Department of Materials Science and Engineering at the Massachusetts Institute of Technology. He received his Ph.D. in theoretical physics from the University of Illinois, performed postdoctoral work at U.C. Berkeley, and was a Lawrence Fellow at the Lawrence Livermore National Laboratory. He returned to Berkeley as Director of a Nanoscience Center and Head of the Computational Nanoscience research group with focus on energy applications, prior to joining MIT in fall, 2009. Dr. Grossman’s group uses a combination of modeling and experiment to gain fundamental understanding, develop new insights based on this understanding, then use these insights to develop new materials with improved properties for energy conversion, energy storage, and clean water technologies. Prof. Grossman has been named a MacVicar Fellow of MIT, recognizing his contributions to engineering education, and he has been named a Fellow of the American Physical Society. He has published more than 150 scientific papers, holds 17 current or pending U.S. patents, and has recently co-founded a company to commercialize graphene-oxide membranes. He has appeared on a number of television/radio shows to discuss new materials for energy and water including the Fred Friendly PBS series, the Ecopolis program on the Discovery Channel, and NPR’s OnPoint Radio.
G. H. Ryu, France-Lanord, A., Wen, Y., Zhou, S., Grossman, J. C., and Warner, J. H., “Atomic Structure and Dynamics of Self-Limiting Sub-Nanometer Pores in Monolayer W2”, ACS Nano, vol. 12. pp. 11638-11647, 2018.
T. Xie and Grossman, J. C., “Hierarchical visualization of materials space with graph convolutional neural networks”, The Journal of Chemical Physics, vol. 149. p. 174111, 2018.
W. Kong et al., “Polarity governs atomic interaction through two-dimensional materials”, Nature Materials, vol. 17. pp. 999-1004, 2018.
T. Gu et al., “Reconfigurable photonics enabled by optical phase change materials (Conference Presentation)”, in Silicon Photonics: From Fundamental Research to Manufacturing, Strasbourg, France, 2018, p. 5.
Y. Liu, Kim, D., Morris, O. P., Zhitomirsky, D., and Grossman, J. C., “Origins of the Stokes Shift in PbS Quantum Dots: Impact of Polydispersity, Ligands, and Defects”, ACS Nano, vol. 12. pp. 2838-2845, 2018.
P. -J. Wang, Ferralis, N., Conway, C., Grossman, J. C., and Edelman, E. R., “Strain-induced accelerated asymmetric spatial degradation of polymeric vascular scaffolds”, Proceedings of the National Academy of Sciences, vol. 115. pp. 2640-2645, 2018.
J. Choi, Lin, L. -C., and Grossman, J. C., “Role of Structural Defects in the Water Adsorption Properties of MOF-801”, The Journal of Physical Chemistry C, vol. 122. pp. 5545-5552, 2018.
D. Kim et al., “Electron−hole separation in ferroelectric oxides for efficient photovoltaic responses”, Proceedings of the National Academy of Sciences, vol. 115. pp. 6566-6571, 2018.
Z. Zhang et al., “Freestanding Organic Charge-Transfer Conformal Electronics”, Nano Letters, vol. 18. pp. 4346-4354, 2018.
G. G. D. Han, Smith, B. D., Xu, W., Warner, J. H., and Grossman, J. C., “Nanoporous Silicon-Assisted Patterning of Monolayer MoS $_\textrm2$ with Thermally Controlled Porosity: A Scalable Method for Diverse Applications”, ACS Applied Nano Materials, vol. 1. pp. 3548-3556, 2018.
Q. Chen et al., “Ultralong 1D Vacancy Channels for Rapid Atomic Migration during 2D Void Formation in Monolayer MoS $_\textrm2$”, ACS Nano, vol. 12. pp. 7721-7730, 2018.
Z. Ahmad, Xie, T., Maheshwari, C., Grossman, J. C., and Viswanathan, V., “Machine Learning Enabled Computational Screening of Inorganic Solid Electrolytes for Suppression of Dendrite Formation in Lithium Metal Anodes”, ACS Central Science, vol. 4. pp. 996-1006, 2018.
T. Xie and Grossman, J. C., “Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties”, Physical Review Letters, vol. 120. 2018.
G. G. D. Han, Deru, J. H., Cho, E. N., and Grossman, J. C., “Optically-regulated thermal energy storage in diverse organic phase-change materials”, Chemical Communications, vol. 54. pp. 10722-10725, 2018.
G. Romano and Grossman, J. C., “Phonon bottleneck identification in disordered nanoporous materials”, Physical Review B, vol. 96. 2017.
S. H. Dave, Keller, B. D., Golmer, K., and Grossman, J. C., “Six Degrees of Separation: Connecting Research with Users and Cost Analysis”, Joule, vol. 1. pp. 410-415, 2017.
Z. Zhang et al., “Molecular Assembly-Induced Charge Transfer for Programmable Functionalities”, Chemistry of Materials, vol. 29. pp. 9851-9858, 2017.
J. Oh et al., “Significantly reduced thermal conductivity and enhanced thermoelectric properties of single- and bi-layer graphene nanomeshes with sub-10 nm neck-width”, Nano Energy, vol. 35. pp. 26-35, 2017.
K. Saritas, Mueller, T., Wagner, L., and Grossman, J. C., “Investigation of a Quantum Monte Carlo Protocol To Achieve High Accuracy and High-Throughput Materials Formation Energies”, Journal of Chemical Theory and Computation, vol. 13. pp. 1943-1951, 2017.
E. N. Cho, Zhitomirsky, D., Han, G. G. D., Liu, Y., and Grossman, J. C., “Molecularly Engineered Azobenzene Derivatives for High Energy Density Solid-State Solar Thermal Fuels”, ACS Applied Materials \& Interfaces, vol. 9. pp. 8679-8687, 2017.
B. D. Keller, Bertuch, A., Provine, J., Sundaram, G., Ferralis, N., and Grossman, J. C., “Process Control of Atomic Layer Deposition Molybdenum Oxide Nucleation and Sulfidation to Large-Area MoS $_\textrm2$ Monolayers”, Chemistry of Materials, vol. 29. pp. 2024-2032, 2017.
S. Wang et al., “Epitaxial Templating of Two-Dimensional Metal Chloride Nanocrystals on Monolayer Molybdenum Disulfide”, ACS Nano, vol. 11. pp. 6404-6415, 2017.
A. Mauro and Grossman, J. C., “Street-heat: Controlling road temperature via low enthalpy geothermal energy”, Applied Thermal Engineering, vol. 110. pp. 1653-1658, 2017.
A. Bertuch, Keller, B. D., Ferralis, N., Grossman, J. C., and Sundaram, G., “Plasma enhanced atomic layer deposition of molybdenum carbide and nitride with bis( \textittert -butylimido)bis(dimethylamido) molybdenum”, Journal of Vacuum Science \& Technology A: Vacuum, Surfaces, and Films, vol. 35. p. 01B141, 2017.
N. M. Bardhan et al., “Enhanced Cell Capture on Functionalized Graphene Oxide Nanosheets through Oxygen Clustering”, ACS Nano, vol. 11. pp. 1548-1558, 2017.
G. G. D. Han, Li, H., and Grossman, J. C., “Optically-controlled long-term storage and release of thermal energy in phase-change materials”, Nature Communications, vol. 8. 2017.
G. G. D. Han et al., “Photoluminescent Arrays of Nanopatterned Monolayer MoS $_\textrm2$”, Advanced Functional Materials, vol. 27. p. 1703688, 2017.
H. Li and Grossman, J. C., “Graphene Nanoribbon Based Thermoelectrics: Controllable Self- Doping and Long-Range Disorder”, Advanced Science, vol. 4. p. 1600467, 2017.
W. Lee et al., “Ultralow thermal conductivity in all-inorganic halide perovskites”, Proceedings of the National Academy of Sciences, vol. 114. pp. 8693-8697, 2017.
F. Risplendi, Cicero, G., and Grossman, J. C., “Nanostructured Bulk-Heterojunction Solar Cells Based on Amorphous Carbon”, ACS Energy Letters, vol. 2. pp. 882-888, 2017.
K. Saritas and Grossman, J. C., “Accurate Isomerization Enthalpy and Investigation of the Errors in Density Functional Theory for Dihydroazulene/Vinylheptafulvene Photochromism Using Diffusion Monte Carlo”, Journal of Physical Chemistry C, vol. 121. pp. 26677-26685, 2017.
G. G. D. Han et al., “Photoluminescent Arrays of Nanopatterned Monolayer MoS2”, Advanced Functional Materials, vol. 27. p. 1703688, 2017.
G. G. D. Han, Li, H., and Grossman, J. C., “Optically-controlled long-term storage and release of thermal energy in phase-change materials”, Nature Communications, vol. 8. p. 1446, 2017.
G. Romano and Grossman, J. C., “Phonon bottleneck identification in disordered nanoporous materials”, Physical Review B, vol. 96. p. 115425, 2017.
Q. Chen et al., “Atomically Flat Zigzag Edges in Monolayer MoS2 by Thermal Annealing”, Nano Letters, vol. 17. pp. 5502-5507, 2017.
W. Lee et al., “Ultralow thermal conductivity in all-inorganic halide perovskites”, Proceedings of the National Academy of Sciences of the United States of America, vol. 114. pp. 8693-8697, 2017.
H. Li and Grossman, J. C., “Graphene Nanoribbon Based Thermoelectrics: Controllable Self-Doping and Long-Range Disorder”, Advanced Science, vol. 4. p. 1600467, 2017.
T. Musso, Kumar, P. V., Grossman, J. C., and Foster, A. S., “Engineering Efficient p-Type TMD/Metal Contacts Using Fluorographene as a Buffer Layer”, Advanced Electronic Materials, vol. 3. p. 1600318, 2017.
S. Wang et al., “Atomic structure and formation mechanism of sub-nanometer pores in 2D monolayer MoS2”, Nanoscale, vol. 9. pp. 6417-6426, 2017.
E. N. Cho, Zhitomirsky, D., Han, G. G. D., Liu, Y., and Grossman, J. C., “Molecularly Engineered Azobenzene Derivatives for High Energy Density Solid-State Solar Thermal Fuels”, Acs Applied Materials & Interfaces, vol. 9. pp. 8679-8687, 2017.
B. D. Keller, Bertuch, A., Provine, J., Sundaram, G., Ferralis, N., and Grossman, J. C., “Process Control of Atomic Layer Deposition Molybdenum Oxide Nucleation and Sulfidation to Large-Area MoS2 Monolayers”, Chemistry of Materials, vol. 29. pp. 2024-2032, 2017.
M. Bernardi, Ataca, C., Palummo, M., and Grossman, J. C., “Optical and Electronic Properties of Two-Dimensional Layered Materials”, Nanophotonics, vol. 6. pp. 479-493, 2017.
A. Bertuch, Keller, B. D., Ferralis, N., Grossman, J. C., and Sundaram, G., “Plasma enhanced atomic layer deposition of molybdenum carbide and nitride with bis(tert-butylimido) bis(dimethylamido) molybdenum”, Journal of Vacuum Science & Technology A, vol. 35. p. 01B141, 2017.
S. H. Dave, Gong, C., Robertson, A. W., Warner, J. H., and Grossman, J. C., “Chemistry and Structure of Graphene Oxide via Direct Imaging (vol 10 pg 7515, 2016)”, Acs Nano, vol. 11. pp. 1121-1121, 2017.
S. Zhou et al., “Atomic Structure and Dynamics of Defects in 2D MoS2 Bilayers”, ACS Omega, vol. 2. pp. 3315-3324, 2017.
H. Li et al., “Atomic Structure and Dynamics of Single Platinum Atom Interactions with Monolayer MoS2”, ACS Nano, vol. 11. pp. 3392-3403, 2017.
J. J. Patil, Smith, B. D., and Grossman, J. C., “Ultra-high aspect ratio functional nanoporous silicon via nucleated catalysts”, RSC Advances, vol. 7. pp. 11537-11542, 2017.
P. V. Kumar, Bardhan, N. M., Chen, G. -Y., Li, Z., Belcher, A. M., and Grossman, J. C., “New insights into the thermal reduction of graphene oxide: Impact of oxygen clustering”, Carbon, vol. 100. pp. 90-98, 2016.
W. Qin et al., “Room Temperature Multiferroicity of Charge Transfer Crystals”, Acs Nano, vol. 9. pp. 9373-9379, 2015.
L. -C. Lin and Grossman, J. C., “Atomistic understandings of reduced graphene oxide as an ultrathin-film nanoporous membrane for separations”, Nature Communications, vol. 6. p. 8335, 2015.
N. Ferralis, Jagannathan, D., Grossman, J. C., and Van Vliet, K. J., “Unintended consequences: Why carbonation can dominate in microscale hydration of calcium silicates”, Journal of Materials Research, vol. 30. pp. 2425-2433, 2015.
H. Li, Strubbe, D. A., and Grossman, J. C., “Functionalized Graphene Superlattice as a Single-Sheet Solar Cell”, Advanced Functional Materials, vol. 25. pp. 5199-5205, 2015.
G. W. Hwang et al., “Identifying and Eliminating Emissive Sub-bandgap States in Thin Films of PbS Nanocrystals”, Advanced Materials, vol. 27. pp. 4481-4486, 2015.
H. Manzano, Durgun, E., Lopez-Arbeloa, I., and Grossman, J. C., “Insight on Tricalcium Silicate Hydration and Dissolution Mechanism from Molecular Simulations”, Acs Applied Materials & Interfaces, vol. 7. pp. 14726-14733, 2015.
N. Ferralis, Liu, Y., Bake, K. D., Pomerantz, A. E., and Grossman, J. C., “Direct correlation between aromatization of carbon-rich organic matter and its visible electronic absorption edge”, Carbon, vol. 88. pp. 139-147, 2015.
G. Romano and Grossman, J. C., “Heat Conduction in Nanostructured Materials Predicted by Phonon Bulk Mean Free Path Distribution”, Journal of Heat Transfer-Transactions of the Asme, vol. 137. p. 071302, 2015.
D. Cohen-Tanugi and Grossman, J. C., “Nanoporous graphene as a reverse osmosis membrane: Recent insights from theory and simulation”, Desalination, vol. 366. pp. 59-70, 2015.
M. Palummo, Bernardi, M., and Grossman, J. C., “Exciton Radiative Lifetimes in Two-Dimensional Transition Metal Dichalcogenides”, Nano Letters, vol. 15. pp. 2794-2800, 2015.
J. Y. Kim and Grossman, J. C., “High-Efficiency Thermoelectrics with Functionalized Graphene”, Nano Letters, vol. 15. pp. 2830-2835, 2015.
K. Saritas, Ataca, C., and Grossman, J. C., “Predicting Electronic Structure in Tricalcium Silicate Phases with Impurities Using First-Principles”, Journal of Physical Chemistry C, vol. 119. pp. 5074-5079, 2015.
K. He et al., “Controlled formation of closed-edge nanopores in graphene”, Nanoscale, vol. 7. pp. 11602-11610, 2015.
Y. Liu and Grossman, J. C., “Accelerating the Design of Solar Thermal Fuel Materials through High Throughput Simulations”, Nano Letters, vol. 14. pp. 7046-7050, 2014.
K. Borjesson et al., “Exploring the Potential of Fulvalene Dimetals as Platforms for Molecular Solar Thermal Energy Storage: Computations, Syntheses, Structures, Kinetics, and Catalysis”, Chemistry-a European Journal, vol. 20. pp. 15587-15604, 2014.
T. Musso, Kumar, P. V., Foster, A. S., and Grossman, J. C., “Graphene Oxide as a Promising Hole Injection Layer for MoS2-Based Electronic Devices”, Acs Nano, vol. 8. pp. 11432-11439, 2014.
D. Cohen-Tanugi and Grossman, J. C., “Mechanical Strength of Nanoporous Graphene as a Desalination Membrane”, Nano Letters, vol. 14. pp. 6171-6178, 2014.
E. Johlin, Simmons, C. B., Buonassisi, T., and Grossman, J. C., “Hole-mobility-limiting atomic structures in hydrogenated amorphous silicon”, Physical Review B, vol. 90. 2014.
M. Gong et al., “Polychiral Semiconducting Carbon Nanotube-Fullerene Solar Cells”, Nano Letters, vol. 14. pp. 5308-5314, 2014.
R. Raghunathan, Johlin, E., and Grossman, J. C., “Grain Boundary Engineering for Improved Thin Silicon Photovoltaics”, Nano Letters, vol. 14. pp. 4943-4950, 2014.
D. Cohen-Tanugi and Grossman, J. C., “Water permeability of nanoporous graphene at realistic pressures for reverse osmosis desalination”, Journal of Chemical Physics, vol. 141. 2014.
F. Risplendi, Bernardi, M., Cicero, G., and Grossman, J. C., “Structure-property relations in amorphous carbon for photovoltaics”, Applied Physics Letters, vol. 105. 2014.
G. Romano and Grossman, J. C., “Toward phonon-boundary engineering in nanoporous materials”, Applied Physics Letters, vol. 105. 2014.
E. Durgun, Manzano, H., Kumar, P. V., and Grossman, J. C., “The Characterization, Stability, and Reactivity of Synthetic Calcium Silicate Surfaces from First Principles”, Journal of Physical Chemistry C, vol. 118. pp. 15214-15219, 2014.
P. R. Brown et al., “Energy Level Modification in Lead Sulfide Quantum Dot Thin Films through Ligand Exchange”, Acs Nano, vol. 8. pp. 5863-5872, 2014.
S. R. Sklan and Grossman, J. C., “Phonon diodes and transistors from magneto-acoustics”, New Journal of Physics, vol. 16. 2014.
T. J. Kucharski, Ferralis, N., Kolpak, A. M., Zheng, J. O., Nocera, D. G., and Grossman, J. C., “Templated assembly of photoswitches significantly increases the energy-storage capacity of solar thermal fuels”, Nature Chemistry, vol. 6. pp. 441-447, 2014.
D. Cohen-Tanugi and Grossman, J. C., “Is nanoporous graphene strong enough for water desalination by reverse osmosis?: Insights from molecular dynamics”, Abstracts of Papers of the American Chemical Society, vol. 247. 2014.
T. J. Kucharski, Grossman, J. C., and Nocera, D. G., “Back to basics: Teaching organic photochemistry and linear free energy relationships in solar thermal fuel design”, Abstracts of Papers of the American Chemical Society, vol. 247. 2014.
J. S. Yoo, Strubbe, D. A., Kolpak, A. M., and Grossman, J. C., “Controlling the photo-stationary state of azobenzene for high efficiency solar thermal fuels: A computational study”, Abstracts of Papers of the American Chemical Society, vol. 247. 2014.
Y. Liu and Grossman, J. C., “High-throughput computational design of solar thermal fuels”, Abstracts of Papers of the American Chemical Society, vol. 247. 2014.
T. Mueller, Johlin, E., and Grossman, J. C., “Origins of hole traps in hydrogenated nanocrystalline and amorphous silicon revealed through machine learning”, Physical Review B, vol. 89. 2014.
P. V. Kumar, Bardhan, N. M., Tongay, S., Wu, J., Belcher, A. M., and Grossman, J. C., “Scalable enhancement of graphene oxide properties by thermally driven phase transformation”, Nature Chemistry, vol. 6. pp. 151-158, 2014.
M. Bernardi and Grossman, J. C., “Optimal Sunlight Harvesting in Photovoltaics and Photosynthesis”, Journal of Physical Chemistry C, vol. 117. pp. 26896-26904, 2013.
S. R. Sklan, Greaney, A., and Grossman, J. C., “Resonant behavior in heat transfer across weak molecular interfaces”, Journal of Applied Physics, vol. 114. 2013.
B. K. Newman et al., “Extended X-ray absorption fine structure spectroscopy of selenium-hyperdoped silicon”, Journal of Applied Physics, vol. 114. 2013.
S. Tongay et al., “Defects activated photoluminescence in two-dimensional semiconductors: interplay between bound, charged, and free excitons”, Scientific Reports, vol. 3. 2013.
M. Bernardi, Palummo, M., and Grossman, J. C., “Extraordinary Sunlight Absorption and One Nanometer Thick Photovoltaics Using Two-Dimensional Monolayer Materials”, Nano Letters, vol. 13. pp. 3664-3670, 2013.
S. Tongay et al., “Broad-Range Modulation of Light Emission in Two-Dimensional Semiconductors by Molecular Physisorption Gating”, Nano Letters, vol. 13. pp. 2831-2836, 2013.
D. Kim, Kim, D. -H., Lee, J. -H., and Grossman, J. C., “Impact of Stoichiometry on the Electronic Structure of PbS Quantum Dots”, Physical Review Letters, vol. 110. 2013.
E. Ertekin, Wagner, L. K., and Grossman, J. C., “Point-defect optical transitions and thermal ionization energies from quantum Monte Carlo methods: Application to the F-center defect in MgO”, Physical Review B, vol. 87. 2013.
S. Ren, Lohrman, J., Bernardi, M., and Grossman, J. C., “Nanocarbon photovoltaics”, Abstracts of Papers of the American Chemical Society, vol. 245. 2013.
D. Cohen-Tanugi and Grossman, J. C., “Nanoporous graphene as a water desalination membrane: How would it work in practice?”, Abstracts of Papers of the American Chemical Society, vol. 245. 2013.
C. Ataca, Durgun, E., Jennings, H. H., and Grossman, J. C., “Surface reactivity/stability and hydration of calcium silicate phases”, Abstracts of Papers of the American Chemical Society, vol. 245. 2013.
T. J. Kucharski, Nocera, D. G., and Grossman, J. C., “Templated chromophore nanostructures: Experimental validation of new solar thermal fuels for the closed-cycle storage of solar energy”, Abstracts of Papers of the American Chemical Society, vol. 245. 2013.
E. Johlin, Wagner, L. K., Buonassisi, T., and Grossman, J. C., “Origins of Structural Hole Traps in Hydrogenated Amorphous Silicon”, Physical Review Letters, vol. 110. 2013.
E. Durgun and Grossman, J. C., “Photoswitchable Molecular Rings for Solar-Thermal Energy Storage”, Journal of Physical Chemistry Letters, vol. 4. pp. 854-860, 2013.
P. V. Kumar, Bernardi, M., and Grossman, J. C., “The Impact of Functionalization on the Stability, Work Function, and Photoluminescence of Reduced Graphene Oxide”, Acs Nano, vol. 7. pp. 1638-1645, 2013.
A. M. Kolpak and Grossman, J. C., “Hybrid chromophore/template nanostructures: A customizable platform material for solar energy storage and conversion”, Journal of Chemical Physics, vol. 138. 2013.
D. Cohen-Tanugi, Dave, S. H., McGovern, R. K., Lienhard, J. H., and Grossman, J. C., “Novel nanomaterials for water desalination technology”, 2013 1st Ieee Conference on Technologies for Sustainability (sustech). pp. 272-275, 2013.
M. Bernardi, Palummo, M., and Grossman, J. C., “Semiconducting Monolayer Materials as a Tunable Platform for Excitonic Solar Cells”, Acs Nano, vol. 6. pp. 10082-10089, 2012.
S. Tongay et al., “Thermally Driven Crossover from Indirect toward Direct Bandgap in 2D Semiconductors: MoSe2 versus MoS2”, Nano Letters, vol. 12. pp. 5576-5580, 2012.
M. Bernardi et al., “Nanocarbon-Based Photovoltaics”, Acs Nano, vol. 6. pp. 8896-8903, 2012.
J. Y. Kim, Lee, J. -H., and Grossman, J. C., “Thermal Transport in Functionalized Graphene”, Acs Nano, vol. 6. pp. 9050-9057, 2012.
D. Cohen-Tanugi and Grossman, J. C., “Water Desalination across Nanoporous Graphene”, Nano Letters, vol. 12. pp. 3602-3608, 2012.
M. Bernardi, Palummo, M., and Grossman, J. C., “Optoelectronic Properties in Monolayers of Hybridized Graphene and Hexagonal Boron Nitride”, Physical Review Letters, vol. 108. 2012.
E. Ertekin et al., “Interplay between intrinsic defects, doping, and free carrier concentration in SrTiO3 thin films”, Physical Review B, vol. 85. 2012.
J. C. Grossman, “3D solar cells generate up to 20 times more energy”, Laser Focus World, vol. 48. pp. 12-12, 2012.
E. Durgun, Manzano, H., Pellenq, R. J. M., and Grossman, J. C., “Understanding and Controlling the Reactivity of the Calcium Silicate phases from First Principles”, Chemistry of Materials, vol. 24. pp. 1262-1267, 2012.
K. J. Van Vliet et al., “Set in stone? A perspective on the concrete sustainability challenge”, Mrs Bulletin, vol. 37. pp. 395-402, 2012.
D. Cohen-Tanugi and Grossman, J. C., “Nanoporous graphene as a novel desalination membrane: Insights from molecular dynamics”, Abstracts of Papers of the American Chemical Society, vol. 243. 2012.
G. Romano, Di Carlo, A., and Grossman, J. C., “Mesoscale modeling of phononic thermal conductivity of porous Si: interplay between porosity, morphology and surface roughness”, Journal of Computational Electronics, vol. 11. pp. 8-13, 2012.
E. Johlin et al., “Structural origins of intrinsic stress in amorphous silicon thin films”, Physical Review B, vol. 85. 2012.
E. Ertekin et al., “Insulator-to-Metal Transition in Selenium-Hyperdoped Silicon: Observation and Origin”, Physical Review Letters, vol. 108. 2012.
L. K. Wagner, Majzoub, E. H., Allendorf, M. D., and Grossman, J. C., “Tuning metal hydride thermodynamics via size and composition: Li-H, Mg-H, Al-H, and Mg-Al-H nanoclusters for hydrogen storage”, Physical Chemistry Chemical Physics, vol. 14. pp. 6611-6616, 2012.
S. Ren, Bernardi, M., Lunt, R. R., Bulovic, V., Grossman, J. C., and Gradecak, S., “Toward Efficient Carbon Nanotube/P3HT Solar Cells: Active Layer Morphology, Electrical, and Optical Properties”, Nano Letters, vol. 11. pp. 5316-5321, 2011.
A. Greaney, Lani, G., Cicero, G., and Grossman, J. C., “Mpemba-Like Behavior in Carbon Nanotube Resonators”, Metallurgical and Materials Transactions a-Physical Metallurgy and Materials Science, vol. 42A. pp. 3907-3912, 2011.
D. Schebarchov, Hendy, S. C., Ertekin, E., and Grossman, J. C., “Interplay of Wetting and Elasticity in the Nucleation of Carbon Nanotubes”, Physical Review Letters, vol. 107. 2011.
J. -H. Lee and Grossman, J. C., “Energy gap of Kronig-Penney-type hydrogenated graphene superlattices”, Physical Review B, vol. 84. 2011.
A. M. Kolpak and Grossman, J. C., “Azobenzene-Functionalized Carbon Nanotubes As High-Energy Density Solar Thermal Fuels”, Nano Letters, vol. 11. pp. 3156-3162, 2011.
R. Raghunathan, Greaney, A., and Grossman, J. C., “Phonostat: Thermostatting phonons in molecular dynamics simulations”, Journal of Chemical Physics, vol. 134. 2011.
J. Cho et al., “Single-Molecule-Resolved Structural Changes Induced by Temperature and Light in Surface-Bound Organometallic Molecules Designed for Energy Storage”, Acs Nano, vol. 5. pp. 3701-3706, 2011.
Y. He, Donadio, D., Lee, J. -H., Grossman, J. C., and Galli, G., “Thermal Transport in Nanoporous Silicon: Interplay between Disorder at Mesoscopic and Atomic Scales”, Acs Nano, vol. 5. pp. 1839-1844, 2011.
A. Greaney and Grossman, J. C., “Simulating Thermomechanical Phenomena of Nanoscale Systems”, Computational Nanoscience. pp. 109-146, 2011.
M. Bernardi, Giulianini, M., and Grossman, J. C., “Self-Assembly and Its Impact on Interfacial Charge Transfer in Carbon Nanotube/P3HT Solar Cells”, Acs Nano, vol. 4. pp. 6599-6606, 2010.
J. -H. Lee and Grossman, J. C., “Magnetic properties in graphene-graphane superlattices”, Applied Physics Letters, vol. 97. 2010.
L. K. Wagner and Grossman, J. C., “Quantum Monte Carlo Calculations for Minimum Energy Structures”, Physical Review Letters, vol. 104. 2010.
Y. Kanai, Neaton, J. B., and Grossman, J. C., “Theory and Simulation of Nanostructured Materials for Photovoltaic Applications”, Computing in Science & Engineering, vol. 12. pp. 18-27, 2010.
C. K. Joyce, Jennings, K. E., Hey, J., Grossman, J. C., and Kalil, T., “Getting Down to Business: Using Speedstorming to Initiate Creative Cross-Disciplinary Collaboration”, Creativity and Innovation Management, vol. 19. pp. 57-67, 2010.
B. Myers, Bernardi, M., and Grossman, J. C., “Three-dimensional photovoltaics”, Applied Physics Letters, vol. 96. 2010.
Y. Kanai, Khalap, V. R., Collins, P. G., and Grossman, J. C., “Atomistic Oxidation Mechanism of a Carbon Nanotube in Nitric Acid”, Physical Review Letters, vol. 104. 2010.
J. -H. Lee, Wu, J., and Grossman, J. C., “Enhancing the Thermoelectric Power Factor with Highly Mismatched Isoelectronic Doping”, Physical Review Letters, vol. 104. 2010.
Y. Kanai, Wu, Z., and Grossman, J. C., “Charge separation in nanoscale photovoltaic materials: recent insights from first-principles electronic structure theory”, Journal of Materials Chemistry, vol. 20. pp. 1053-1061, 2010.
Y. Kanai, Srinivasan, V., Meier, S. K., Vollhardt, P. C., and Grossman, J. C., “Mechanism of Thermal Reversal of the (Fulvalene)tetracarbonyldiruthenium Photoisomerization: Toward Molecular Solar-Thermal Energy Storage”, Angewandte Chemie-International Edition, vol. 49. pp. 8926-8929, 2010.
W. Fan et al., “Superelastic metal-insulator phase transition in single-crystal VO2 nanobeams”, Physical Review B, vol. 80. 2009.
J. Cao et al., “Strain engineering and one-dimensional organization of metal-insulator domains in single-crystal vanadium dioxide beams”, Nature Nanotechnology, vol. 4. pp. 732-737, 2009.
A. Greaney, Lani, G., Cicero, G., and Grossman, J. C., “Anomalous Dissipation in Single-Walled Carbon Nanotube Resonators”, Nano Letters, vol. 9. pp. 3699-3703, 2009.
Z. Wu, Allendorf, M. D., and Grossman, J. C., “Quantum Monte Carlo Simulation of Nanoscale MgH2 Cluster Thermodynamics”, Journal of the American Chemical Society, vol. 131. p. 13918 - +, 2009.
Y. Kanai and Grossman, J. C., “Role of exchange in density-functional theory for weakly interacting systems: Quantum Monte Carlo analysis of electron density and interaction energy”, Physical Review A, vol. 80. 2009.
R. K. Bhakta, Herberg, J. L., Behrens, R., Wu, Z., Grossman, J. C., and Allendorf, M. D., “Experimental and computational investigation of MOF-templated metal hydride nanoparticles”, Abstracts of Papers of the American Chemical Society, vol. 238. 2009.
J. -H. Lee and Grossman, J. C., “Thermoelectric properties of nanoporous Ge”, Applied Physics Letters, vol. 95. 2009.
Z. Wu, Neaton, J. B., and Grossman, J. C., “Charge Separation via Strain in Silicon Nanowires”, Nano Letters, vol. 9. pp. 2418-2422, 2009.
G. E. Begtrup et al., “Facets of nanotube synthesis: High-resolution transmission electron microscopy study and density functional theory calculations”, Physical Review B, vol. 79. 2009.
Z. Wu, Kanai, Y., and Grossman, J. C., “Quantum Monte Carlo calculations of the energy-level alignment at hybrid interfaces: Role of many-body effects”, Physical Review B, vol. 79. 2009.
Y. Kanai, Wu, Z., and Grossman, J. C., “PHYS 418-Many-body corrections to density functional theory level alignment at organic-inorganic hybrid interfaces using quantum Monte Carlo calculations”, Abstracts of Papers of the American Chemical Society, vol. 237. 2009.
L. K. Wagner and Grossman, J. C., “Microscopic Description of Light Induced Defects in Amorphous Silicon Solar Cells”, Physical Review Letters, vol. 101. 2008.
V. Bursikova et al., “Optimisation of mechanical properties of plasma deposited graded multilayer diamond-like carbon coatings”, Journal of Optoelectronics and Advanced Materials, vol. 10. pp. 3229-3232, 2008.
J. -H. Lee, Galli, G. A., and Grossman, J. C., “Nanoporous Si as an Efficient Thermoelectric Material”, Nano Letters, vol. 8. pp. 3750-3754, 2008.
V. Srinivasan, Cicero, G., and Grossman, J. C., “Adsorption-Induced Surface Stresses in Alkanethiolate-Au Self-Assembled Monolayers”, Physical Review Letters, vol. 101. 2008.
A. Greaney and Grossman, J. C., “Nanomechanical resonance spectroscopy: A novel route to ultrasensitive label-free detection”, Nano Letters, vol. 8. pp. 2648-2652, 2008.
Z. Wu and Grossman, J. C., “Prediction of ultra-high aspect ratio nanowires from self-assembly”, Nano Letters, vol. 8. pp. 2697-2705, 2008.
Z. Wu, Neaton, J. B., and Grossman, J. C., “Quantum confinement and electronic properties of tapered silicon nanowires”, Physical Review Letters, vol. 100. 2008.
Y. Kanai and Grossman, J. C., “Role of semiconducting and metallic tubes in P3HT/carbon-nanotube photovoltaic heterojunctions: Density functional theory calculations”, Nano Letters, vol. 8. pp. 908-912, 2008.
G. Cicero, Grossman, J. C., Schwegler, E., Gygi, F., and Galli, G., “Water confined in nanotubes and between graphene sheets: A first principle study”, Journal of the American Chemical Society, vol. 130. pp. 1871-1878, 2008.
J. -H. Lee, Grossman, J. C., Reed, J., and Galli, G., “Lattice thermal conductivity of nanoporous Si: Molecular dynamics study”, Applied Physics Letters, vol. 91. 2007.
R. W. Friddle et al., “Single functional group interactions with individual carbon nanotubes”, Nature Nanotechnology, vol. 2. pp. 692-697, 2007.
Y. Kanai and Grossman, J. C., “Insights on interfacial charge transfer across P3HT/fullerene photovoltaic heterojunction from ab initio calculations”, Nano Letters, vol. 7. pp. 1967-1972, 2007.
H. Liu, Owen, J. S., Grossman, J. C., and Alivisatos, P., “A combined experimental and theoretical study of CdSe nanocrystal formation”, Abstracts of Papers of the American Chemical Society, vol. 233. pp. 518-518, 2007.
A. Greaney and Grossman, J. C., “Nanomechanical energy transfer and resonance effects in single-walled carbon nanotubes”, Physical Review Letters, vol. 98. 2007.
D. Prendergast, Grossman, J. C., and Galli, G., “The electronic structure of liquid water within density-functional theory”, Journal of Chemical Physics, vol. 123. 2005.
G. Cicero, Grossman, J. C., Catellani, A., and Galli, G., “Water at a hydrophilic solid surface probed by ab initio molecular dynamics: Inhomogeneous thin layers of dense fluid”, Journal of the American Chemical Society, vol. 127. pp. 6830-6835, 2005.
J. C. Grossman and MITAS, L., “Efficient quantum monte carlo energies for molecular dynamics simulations”, Physical Review Letters, vol. 94. 2005.
D. Prendergast, Grossman, J. C., Williamson, A. J., Fattebert, J. L., and Galli, G., “Optical properties of silicon clusters in the presence of water: A first principles theoretical analysis”, Journal of the American Chemical Society, vol. 126. pp. 13827-13837, 2004.
J. C. Grossman, Schwegler, E., and Galli, G., “Quantum and classical molecular dynamics simulations of hydrophobic hydration structure around small solutes”, Journal of Physical Chemistry B, vol. 108. pp. 15865-15872, 2004.
E. Schwegler, Grossman, J. C., Gygi, F., and Galli, G., “Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II”, Journal of Chemical Physics, vol. 121. pp. 5400-5409, 2004.
E. W. Draeger, Grossman, J. C., Williamson, A. J., and Galli, G., “Optical properties of passivated silicon nanoclusters: The role of synthesis”, Journal of Chemical Physics, vol. 120. pp. 10807-10814, 2004.
A. Aspuru-Guzik, Akramine, E., Grossman, J. C., and Lester, W. A., “Quantum Monte Carlo for electronic excitations of free-base porphyrin”, Journal of Chemical Physics, vol. 120. pp. 3049-3050, 2004.
J. C. Grossman, Schwegler, E., Draeger, E. W., Gygi, F., and Galli, G., “Towards an assessment of the accuracy of density functional theory for first principles simulations of water”, Journal of Chemical Physics, vol. 120. pp. 300-311, 2004.
J. C. Grossman, “Benchmark quantum Monte Carlo calculations.”, Abstracts of Papers of the American Chemical Society, vol. 226. pp. U298 - U298, 2003.
J. C. Grossman, Schwegler, E. R., and Galli, G., “Structure of hydrophobic hydration.”, Abstracts of Papers of the American Chemical Society, vol. 226. pp. U354 - U354, 2003.
E. W. Draeger, Grossman, J. C., Williamson, A. J., and Galli, G., “Synthesis dynamics of passivated silicon nanoclusters”, Physica Status Solidi B-Basic Research, vol. 239. pp. 11-18, 2003.
E. W. Draeger, Grossman, J. C., Williamson, A. J., and Galli, G., “Influence of synthesis conditions on the structural and optical properties of passivated silicon nanoclusters”, Physical Review Letters, vol. 90. 2003.
A. Puzder, Williamson, A. J., Grossman, J. C., and Galli, G., “Computational studies of the optical emission of silicon nanocrystals”, Journal of the American Chemical Society, vol. 125. pp. 2786-2791, 2003.
E. Akramine, Aspuru-Guzik, A., Grossman, J. C., and Lester, W. A., “Quantum Monte Carlo study of the electronic structure of free base porphyrin.”, Abstracts of Papers of the American Chemical Society, vol. 225. pp. U473 - U473, 2003.
A. J. Williamson, Grossman, J. C., Hood, R. Q., Puzder, A., and Galli, G., “Quantum Monte Carlo calculations of nanostructure optical gaps: Application to silicon quantum dots”, Physical Review Letters, vol. 89. 2002.
A. Puzder, Williamson, A. J., Grossman, J. C., and Galli, G., “Passivation effects of silicon nanoclusters”, Materials Science and Engineering B-Solid State Materials for Advanced Technology, vol. 96. pp. 80-85, 2002.
A. Puzder, Williamson, A. J., Grossman, J. C., and Galli, G., “Surface control of optical properties in silicon nanoclusters”, Journal of Chemical Physics, vol. 117. pp. 6721-6729, 2002.
B. K. Pradhan et al., “Large cryogenic storage of hydrogen in carbon nanotubes at low pressures”, Journal of Materials Research, vol. 17. pp. 2209-2216, 2002.
A. Puzder, Williamson, A. J., Grossman, J. C., and Galli, G., “Simulation of semiconductor nanostructures”, Physica Status Solidi B-Basic Research, vol. 233. pp. 39-48, 2002.
G. Galli, Schwegler, E. R., and Grossman, J. C., “Ab-initio simulations of simple aqueous solutions.”, Abstracts of Papers of the American Chemical Society, vol. 224. pp. U505 - U505, 2002.
J. C. Grossman, Colvin, M. E., Tran, N. L., Louie, S. G., and Cohen, M. L., “Aromaticity and hydrogenation patterns in highly strained fullerenes”, Chemical Physics Letters, vol. 356. pp. 247-253, 2002.
A. Puzder, Williamson, A. J., Grossman, J. C., and Galli, G., “Surface chemistry of silicon nanoclusters”, Physical Review Letters, vol. 88. 2002.
G. Galli, Puzder, A., Williamson, A. J., Grossman, J. C., and Pizzagalli, L., Structural and electronic properties of quantum dot surfaces. 2002.
A. J. Williamson, Hood, R. Q., and Grossman, J. C., “Linear-scaling quantum Monte Carlo calculations”, Physical Review Letters, vol. 87. 2001.
J. C. Grossman, Rohlfing, M., MITAS, L., Louie, S. G., and Cohen, M. L., “High accuracy many-body calculational approaches for excitations in molecules”, Physical Review Letters, vol. 86. pp. 472-475, 2001.
L. MITAS, Grossman, J. C., Stich, I., and Tobik, J., “Silicon clusters of intermediate size: Energetics, dynamics, and thermal effects”, Physical Review Letters, vol. 84. pp. 1479-1482, 2000.
J. C. Grossman, Lester, W. A., and Louie, S. G., “Quantum Monte Carlo and density functional theory characterization of 2-cyclopentenone and 3-cyclopentenone formation from O(P-3) plus cyclopentadiene”, Journal of the American Chemical Society, vol. 122. pp. 705-711, 2000.
J. C. Grossman, Louie, S. G., and Cohen, M. L., “Solid C-36: Crystal structures, formation, and effects of doping”, Physical Review B, vol. 60. pp. R6941 - R6944, 1999.
J. C. Grossman, Mizel, A., Cote, M., Cohen, M. L., and Louie, S. G., “Transition metals and their carbides and nitrides: Trends in electronic and structural properties”, Physical Review B, vol. 60. pp. 6343-6347, 1999.
M. E. Colvin, Tran, N. L., Grossman, J. C., and Janssen, C. L., “Quantum chemical studies of C-36 and its hydrogenation products.”, Abstracts of Papers of the American Chemical Society, vol. 218. pp. U516 - U516, 1999.
X. Krokidis, Grossman, J. C., and Lester, W. A., “Characterization of molecular systems calculated by quantum Monte Carlo methods using bonding evolution theory.”, Abstracts of Papers of the American Chemical Society, vol. 217. pp. U367 - U367, 1999.
J. C. Grossman, Lester, W. A., and Louie, S. G., “Cyclopentadiene stability: quantum Monte Carlo, coupled cluster, and density functional theory determinations”, Molecular Physics, vol. 96. pp. 629-632, 1999.
P. G. Collins et al., “Scanning tunneling spectroscopy of C-36”, Physical Review Letters, vol. 82. pp. 165-168, 1999.
M. Cote, Grossman, J. C., Cohen, M. L., and Louie, S. G., “Electron-phonon interactions in solid C-36”, Physical Review Letters, vol. 81. pp. 697-700, 1998.
M. Cote, Grossman, J. C., Cohen, M. L., and Louie, S. G., “Theoretical study of a three-dimensional all-sp(2) structure”, Physical Review B, vol. 58. pp. 664-668, 1998.
J. C. Grossman, Cote, M., Louie, S. G., and Cohen, M. L., “Electronic and structural properties of molecular C-36”, Chemical Physics Letters, vol. 284. pp. 344-349, 1998.
M. Cote, Grossman, J. C., Cohen, M. L., and Louie, S. G., Electronic, structural and superconducting properties of molecular and solid C-36, vol. 98. 1998.
J. C. Grossman and MITAS, L., “High accuracy molecular heats of formation and reaction barriers: Essential role of electron correlation”, Physical Review Letters, vol. 79. pp. 4353-4356, 1997.
J. C. Grossman and MITAS, L., “Quantum Monte Carlo as a high-accuracy method for treating chemical reactions”, Abstracts of Papers of the American Chemical Society, vol. 213. p. 171 - PHYS, 1997.
L. MITAS and Grossman, J. C., “Quantum Monte Carlo for electronic structure of clusters and solids.”, Abstracts of Papers of the American Chemical Society, vol. 211. p. 21 - COMP, 1996.
J. C. Grossman, MITAS, L., and RAGHAVACHARI, K., “Structure and stability of molecular carbon: Importance of electron correlation (vol 75, pg 3870, 1995)”, Physical Review Letters, vol. 76. pp. 1006-1006, 1996.
J. C. Grossman and MITAS, L., “Family of low-energy elongated Si-n (n<=50) clusters”, Physical Review B, vol. 52. pp. 16735-16738, 1995.
J. C. Grossman, MITAS, L., and RAGHAVACHARI, K., “STRUCTURE AND STABILITY OF MOLECULAR CARBON - IMPORTANCE OF ELECTRON CORRELATION”, Physical Review Letters, vol. 75. pp. 3870-3873, 1995.
J. C. Grossman and MITAS, L., “QUANTUM MONTE-CARLO DETERMINATION OF ELECTRONIC AND STRUCTURAL-PROPERTIES OF SI-N CLUSTERS (N-LESS-THAN-OR-EQUAL-TO-20)”, Physical Review Letters, vol. 74. pp. 1323-1326, 1995.
A. J. FREEMAN, CONTINENZA, A., MASSIDDA, S., and Grossman, J. C., “STRUCTURAL AND ELECTRONIC-PROPERTIES AND POSSIBLE SUPERCONDUCTIVITY IN SIMPLE CUBIC FE”, Physica C, vol. 166. pp. 317-322, 1990.

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