Jeffrey C. Grossman

  • Head of the Department of Materials Science and Engineering
  • Morton and Claire Goulder and Family Professor in Environmental Systems
  • Professor of Materials Science and Engineering
  • MacVicar Fellow
  • B.A. in Physics, Johns Hopkins University, 1991
  • M.S. in Physics, University of Illinois at Urbana-Champaign, 1992
  • Ph.D. in Physics, University of Illinois at Urbana-Champaign, 1996

Computational Materials Science; Condensed Matter Physics; Energy Storage; Materials Chemistry; Nanotechnology

Jeffrey C. Grossman

Research

Jeffrey C. Grossman is the Department Head of Materials Science and Engineering at the Massachusetts Institute of Technology and the Morton and Claire Goulder and Family Professor in Environmental Systems. He received his PhD in theoretical physics from the University of Illinois and performed postdoctoral work at the University of California at Berkeley. He was a Lawrence Fellow at the Lawrence Livermore National Laboratory and returned to Berkeley as director of a Nanoscience Center and head of the Computational Nanoscience research group, with a focus on energy applications. In fall 2009, he joined MIT, where he has developed a research program known for its contributions to energy conversion, energy storage, membranes, and clean-water technologies. In recognition of his contributions to engineering education, Grossman was named an MIT MacVicar Faculty Fellow and received the Bose Award for Excellence in Teaching, in addition to being named a fellow of the American Physical Society. He has published more than 200 scientific papers, holds 17 current or pending U.S. patents, and recently co-founded a company to commercialize graphene-oxide membranes. 

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Publications

2022

S. Gong et al., “Calibrating DFT Formation Enthalpy Calculations by Multifidelity Machine Learning”, Journal of the American Chemical Society Au, vol. 2. 2022.
T. Xie et al., “Accelerating amorphous polymer electrolyte screening by learning to reduce errors in molecular dynamics simulated properties”, Nature Communications , vol. 13. 2022.

2021

T. Sannicolo, Chae, W. H., Mwaura, J., Bulovic, V., and Grossman, J. C., “Silver Nanowire Back Electrode Stabilized with Graphene Oxide Encapsulation for Inverted Semitransparent Organic Solar Cells with Longer Lifetime”, ACS Applied Energy Materials. American Chemical Society (ACS), 2021.
A. P. Straub et al., “Highly Conductive and Permeable Nanocomposite Ultrafiltration Membranes Using Laser-Reduced Graphene Oxide”, Nano Letters. American Chemical Society (ACS), 2021.
B. Huang et al., “Cation-Dependent Interfacial Structures and Kinetics for Outer-Sphere Electron-Transfer Reactions”, Journal of Physical Chemistry C, vol. 125. pp. 4397-4411, 2021.
A. Jana, Bergsman, D. S., and Grossman, J. C., “Adsorption-based membranes for air separation using transition metal oxides”, Nanoscale Advances. Royal Society of Chemistry (RSC), 2021.
R. He et al., “High‐Pressure‐Sintering‐Induced Microstructural Engineering for an Ultimate Phonon Scattering of Thermoelectric Half‐Heusler Compounds”, Small. Wiley, p. 2102045, 2021.
S. Gong et al., “Screening and Understanding Li Adsorption on Two-Dimensional Metallic Materials by Learning Physics and Physics-Simplified Learning”, JACS Au. American Chemical Society (ACS), 2021.
J. Chen et al., “Atomic Structure of Dislocations and Grain Boundaries in Two-Dimensional PtSe2”, ACS Nano. American Chemical Society (ACS), 2021.
Y. Huang et al., “Emerged Metallicity in Molecular Ferromagnetic Wires”, Nano Letters, vol. 21, no. 22. American Chemical Society (ACS), pp. 9746-9753, 2021.
M. R. Lusardi, Lu, Z., Grossman, J. C., and Wang, E. N., “Numerical validation of the dusty-gas model for binary diffusion in low aspect ratio capillaries”, Physics of Fluids, vol. 33, no. 12. AIP Publishing, p. 121701, 2021.

2020

Y. Wang, Xie, T., France-Lanord, A., Johnson, J. A., Shao-Horn, Y., and Grossman, J. C., “Toward Designing Highly Conductive Polymer Electrolytes by Machine Learning Assisted Coarse-Grained Molecular Dynamics”, CHEMISTRY OF MATERIALS, vol. 32. pp. 4144-4151, 2020.
G. Leverick et al., “Solvent - and Anion-Dependent Li+–O2– Coupling Strength and Implications on the Thermodynamics and Kinetics of Li–O2 Batteries”, Journal of Physical Chemistry C, vol. 124. 2020.
Y. Huang et al., “Emerging Magnetic Interactions in van der Waals Heterostructures”, Nano Letters. American Chemical Society (ACS), 2020.
E. Crabb, France-Lanord, A., Leverick, G., Stephens, R., Shao-Horn, Y., and Grossman, J. C., “Importance of Equilibration Method and Sampling for Ab Initio Molecular Dynamics Simulations of Solvent–Lithium-Salt Systems in Lithium-Oxygen Batteries”, Journal of Chemical Theory and Computation. American Chemical Society (ACS), 2020.
Z. Lu, Zhang, L., Iwata, R., Wang, E. N., and Grossman, J. C., “Transport-Based Modeling of Bubble Nucleation on Gas Evolving Electrodes”, Langmuir. American Chemical Society (ACS), 2020.
P. Wang et al., “Cyclobutene based macrocycles”, Materials Chemistry Frontiers, vol. 4, no. 12. Royal Society of Chemistry (RSC), pp. 3529-3538, 2020.
S. Sinha et al., “Atomic structure and defect dynamics of monolayer lead iodide nanodisks with epitaxial alignment on graphene”, Nature Communications, vol. 11, no. 1. Springer Science and Business Media LLC, 2020.
W. H. Chae, Sannicolo, T., and Grossman, J. C., “Double-Sided Graphene Oxide Encapsulated Silver Nanowire Transparent Electrode with Improved Chemical and Electrical Stability”, ACS Applied Materials & Interfaces. American Chemical Society (ACS), 2020.
D. S. Bergsman, Getachew, B. A., Cooper, C. B., and Grossman, J. C., “Preserving nanoscale features in polymers during laser induced graphene formation using sequential infiltration synthesis”, Nature Communications, vol. 11, no. 1. Springer Science and Business Media LLC, 2020.
X. Zang et al., “Laser-Induced Tar-Mediated Sintering of Metals and Refractory Carbides in Air”, ACS Nano. American Chemical Society (ACS), 2020.
N. S. Dahod, France-Lanord, A., Paritmongkol, W., Grossman, J. C., and Tisdale, W. A., “Low-frequency Raman spectrum of 2D layered perovskites: Local atomistic motion or superlattice modes?”, The Journal of Chemical Physics, vol. 153, no. 4. AIP Publishing, p. 044710, 2020.
T. W. Nam et al., “Thermodynamic-driven polychromatic quantum dot patterning for light-emitting diodes beyond eye-limiting resolution”, Nature Communications, vol. 11, no. 1. Springer Science and Business Media LLC, 2020.
G. Vaartstra, Zhang, L., Lu, Z., Díaz-Marín, C. D., Grossman, J. C., and Wang, E. N., “Capillary-fed, thin film evaporation devices”, Journal of Applied Physics, vol. 128, no. 13. AIP Publishing, p. 130901, 2020.
K. -J. B. Carter and Grossman, J. C., “Design Rules for Transparent Push–Pull Electron Acceptors: A Case Study on Perylenediimide Derivatives”, The Journal of Physical Chemistry Letters. American Chemical Society (ACS), pp. 9265-9271, 2020.
B. A. Getachew, Bergsman, D. S., and Grossman, J. C., “Laser-Induced Graphene from Polyimide and Polyethersulfone Precursors as a Sensing Electrode in Anodic Stripping Voltammetry”, ACS Applied Materials & Interfaces, vol. 12, no. 43. American Chemical Society (ACS), pp. 48511-48517, 2020.

2019

R. H. Gilmore et al., “Epitaxial Dimers and Auger-Assisted Detrapping in PbS Quantum Dot Solids”, Matter, vol. 1. pp. 250-265, 2019.
Y. Kim et al., “Ionic Highways from Covalent Assembly in Highly Conducting and Stable Anion Exchange Membrane Fuel Cells”, Journal of the American Chemical Society. American Chemical Society (ACS), 2019.
C. M. Mauck, France-Lanord, A., Oendra, A. C. H., Dahod, N. S., Grossman, J. C., and Tisdale, W. A., “Inorganic Cage Motion Dominates Excited-State Dynamics in 2D-Layered Perovskites (CxH2x+1NH3)2PbI4 (x = 4–9)”, The Journal of Physical Chemistry C. American Chemical Society (ACS), 2019.
H. Li et al., “Tuning the Potential Energy Landscape to Suppress Ostwald Ripening in Surface-Supported Catalyst Systems”, Nano Letters. American Chemical Society (ACS), 2019.
E. C. Hansen, Liu, Y., Utzat, H., Bertram, S. N., Grossman, J. C., and Bawendi, M., “Blue Light Emitting Defective Nanocrystals Composed of Earth-Abundant Elements”, Angewandte Chemie International Edition. Wiley, 2019.
A. France-Lanord, Wang, Y., Xie, T., Johnson, J. A., Shao-Horn, Y., and Grossman, J. C., “The effect of chemical variations in the structure of poly(ethylene oxide)-based polymers on lithium transport in concentrated electrolytes”, Chemistry of Materials. American Chemical Society (ACS), 2019.
F. Risplendi, Raffone, F., Lin, L. -C., Grossman, J. C., and Cicero, G., “Fundamental Insights on Hydration Environment of Boric Acid and Its Role in Separation from Saline Water”, The Journal of Physical Chemistry C. American Chemical Society (ACS), 2019.
M. Sharma, Tan, A. T. L., Smith, B. D., Hart, J., and Grossman, J. C., “Hierarchically Structured Nanoparticle Monolayers for the Tailored Etching of Nanoporous Silicon”, ACS Applied Nano Materials, vol. 2, no. 3. American Chemical Society (ACS), pp. 1146-1151, 2019.
M. Palummo, D’Auria, A. N., Grossman, J. C., and Cicero, G., “Tailoring the optical properties of MoS2 and WS2 single layers via organic functionalization”, Journal of Physics: Condensed Matter, vol. 31, no. 23. IOP Publishing, p. 235701, 2019.
B. Jin et al., “Revealing the Cluster‐Cloud and Its Role in Nanocrystallization”, Advanced Materials, vol. 31, no. 16. Wiley, p. 1808225, 2019.
Y. Liu, Peard, N., and Grossman, J. C., “Bandlike Transport in PbS Quantum Dot Superlattices with Quantum Confinement”, The Journal of Physical Chemistry Letters, vol. 10, no. 13. American Chemical Society (ACS), pp. 3756-3762, 2019.
T. Xie, France-Lanord, A., Wang, Y., Shao-Horn, Y., and Grossman, J. C., “Graph dynamical networks for unsupervised learning of atomic scale dynamics in materials”, Nature Communications, vol. 10, no. 1. Springer Science and Business Media LLC, 2019.

2018

W. Kong et al., “Polarity governs atomic interaction through two-dimensional materials”, Nature Materials, vol. 17. pp. 999-1004, 2018.
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.
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 MoS2 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 MoS2”, 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.

2017

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.
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.
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.
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.
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. 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.
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.
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 MoS2”, Advanced Functional Materials, vol. 27. p. 1703688, 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.
H. Li and Grossman, J. C., “Graphene Nanoribbon Based Thermoelectrics: Controllable Self- Doping and Long-Range Disorder”, Advanced Science, vol. 4. p. 1600467, 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.
Z. Zhang et al., “Molecular Assembly-Induced Charge Transfer for Programmable Functionalities”, Chemistry of Materials, vol. 29. pp. 9851-9858, 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.
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.
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.
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.
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.
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.
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.
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.

2016

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.

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.
W. Qin et al., “Room Temperature Multiferroicity of Charge Transfer Crystals”, Acs Nano, vol. 9. pp. 9373-9379, 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.

2014

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.
R. Raghunathan, Johlin, E., and Grossman, J. C., “Grain Boundary Engineering for Improved Thin Silicon Photovoltaics”, Nano Letters, vol. 14. pp. 4943-4950, 2014.
M. Gong et al., “Polychiral Semiconducting Carbon Nanotube-Fullerene Solar Cells”, Nano Letters, vol. 14. pp. 5308-5314, 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.
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.
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.
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.

2013

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.
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.
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.
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.
P. V. Kumar, Short, M. P., Yip, S., Yildiz, B., and Grossman, J. C., “High Surface Reactivity and Water Adsorption on NiFe2O4 (111) Surfaces”, Journal of Physical Chemistry C, vol. 117. pp. 5678-5683, 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.

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, 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.
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.
P. V. Kumar, Short, M. P., Yip, S., Yildiz, B., and Grossman, J. C., “First-Principles Assessment of the Reactions of Boric Acid on NiO(001) and ZrO2((1)over-bar11) Surfaces”, Journal of Physical Chemistry C, vol. 116. pp. 10113-10119, 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.

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.
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.
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.

2010

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, 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.
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.

2009

W. Fan et al., “Superelastic metal-insulator phase transition in single-crystal VO2 nanobeams”, Physical Review B, vol. 80. 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.
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.
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.

2008

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.

2007

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.

2005

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.

2004

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, El Akramine, O., 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.

2003

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.
O. El 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.

2002

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.

2001

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.

2000

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.

1999

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.

1998

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.

1997

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.

1996

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.

1995

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.

1990

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.