Impact of Stoichiometry on the Electronic Structure of PbS Quantum Dots

Physical Review Letters 110, 196802 (2013)

Link to article

Point-defect Optical Transitions and Thermal Ionization Energies from Quantum Monte Carlo Methods: Application to the F-center defect in MgO 

Physical Review B 87, 155210 (2013)

Link to article

Broad-Range Modulation of Light Emission in Two-Dimensional Semiconductors by Molecular Physisorption Gating 

Sefattin Tongay, Jian Zhou, Can Ataca, Jonathan Liu, Jeong Seuk Kang, Tyler S. Matthews, Long You, Jingbo Li, Jeffrey C. Grossman and Junqiao Wu

Nano Letters (2013), DOI: 10.1021/nl4011172

Link to article

Origins of Structural Hole Traps in Hydrogenrated Amorphous Silicon 

Eric Johlin, Lucas K. Wagner, Tonio Buonassisi and Jeffrey C. Grossman

Physical Review Letters 110, 146805 (2013)

Link to article

High Surface Reactivity and Water Adsorption on NiFe₂O₄ (111) Surfaces 

Priyank V. Kumar, Michael P. Short, Sidney Yip, Bilge Yildiz and Jeffrey C. Grossman

Journal of Physical Chemistry C (2013), DOI: 10.1021/jp309434a (online)

Link to article

Photoswitchable Molecular Rings for Solar-Thermal Energy Storage 

E. Durgun and Jeffrey C. Grossman

Journal of Physical Chemistry Letters 4, 854-860 (2013)

Link to article

Hybrid chromophore/template nanostructures: A customizable platform material for solar energy storage and conversion 

Alexie M. Kolpak and Jeffrey C. Grossman

Journal of Chemical Physics 138, 034303 (2013)

Link to article

The Impact of Functionalization on the Stability, Work Function, and Photoluminescence of Reduced Graphene Oxide

Priyank V. Kumar, Marco Bernardi and Jeffrey C. Grossman

ACS Nano (2013), DOI: 10.1021/nn305507p (online)

Link to article

Thermally Driven Crossover from Indirect toward Direct Bandgap in 2D Semiconductors: MoSe₂ versus MoS₂

Sefattin Tongay, Jian Zhou, Can Ataca, Kelvin Lo, Tyler S. Matthews, Jingbo Li, Jeffrey C. Grossman and Junqiao Wu

Nano Letters (2012), DOI: 10.1021/nl302584w (online)

Link to article

Semiconducting Monolayer Materials as Tunable Platform for Excitonic Solar Cells

Marco Bernardi, Maurizia Palummo, and Jeffrey C. Grossman

ACS Nano (2012), DOI: 10.1021/nn303815z (online)

Link to article

Thermal Transport in Functionalized Graphene

Jeong Yun Kim, Joo-Hyoung Lee and Jeffrey C. Grossman

ACS Nano (2012), DOI: 10.1021/nn3031595 (online)

Link to article

Nanocarbon-Based Photovoltaics

Marco Bernardi, Jessica Lohrman, Priyank Kumar, Alec Kirkeminde, Nicola Ferralis, Jeffrey C. Grossman, and Shenqiang Ren

ACS Nano (2012), DOI: 10.1021/nn302893p (online)

Link to article

Water Desalination across Nanoporous Graphene

David Cohen-Tanugi and Jeffrey C. Grossman

Nano Letters (2012), (online)

Link to article

Interplay between intrinsic defects, doping, and free carrier concentration in SrTiO₃ thin films

Elif Ertekin, Varadharajan Srinivasan, Jayakanth Ravichandran, Pim B. Rossen, Wolter Siemons, Arun Majumdar, Ramamoorthy Ramesh, Jeffrey C. Grossman

Physical Review B 85 (2012), 195460

Link to article

Optoelectronic Properties in Monolayers of Hybridized Graphene and Hexagonal Boron Nitride

Marco Bernardi, Maurizia Palummo, Jeffrey C. Grossman

Physics Review Letters 108 (2012), 226805

Link to article

Priyank V. Kumar, Michael P. Short, Sidney Yip, Bilge Yildiz and Jeffrey C. Grossman

Journal of Physical Chemistry C (2012) (available online)

Link to article

E. Durgun, H. Manzano, R. J. M. Pellenq, and Jeffrey C. Grossman

Chemistry of Materials (2012) (available online)

Link to article

Lucas K. Wagner, Eric H. Majzoub, Mark D. Allendorf and Jeffrey C. Grossman

Physical Chemistry, Chemical Physics (2012) (available online)

Link to article

Marco Bernardi, Nicola Ferralis, Jin H. Wan, Rachelle Villalon and Jeffrey C. Grossman

Energy and Environmental Science (2012) (available online)

Link to article with supplementary information  MIT News

Mesoscale modeling of phononic thermal conductivity of porous Si: interplay between porosity, morphology and surface roughness

Giuseppe Romano, Aldo Di Carlo and Jeffrey C. Grossman

Journal of Computational Electronics (available online)

Link to article

Structural origins of intrinsic stress in amorphous silicon thin films

Eric Johln, Nouar Tabet, Sebastia 'n Castro-Galnares, Amir Abdallah, Mariana I. Bertoni, Tesleem Asafa, Jeffrey C. Grossman, Syed Said, and Tonio Buonassisi

Physical Review B 85, 075202 (2012)

Link to article

Insulator-to-Metal Transition in Selenium-Hyperdoped Silicon: Observation and Origin 

Elif Ertekin, Mark T. Winkler, Daniel Recht, Aurore J. Said, Michael J. Aziz, Tonio Buonassisi and Jeffrey C. Grossman

Physical Review Letters 108, 026401 (2012) 

Link to article

Toward Efficient Carbon Nanotube/P3HT Solar Cells: Active Layer Morphology, Electrical, and Optical Properties.

Shenqiang Ren, Marco Bernardi, Richard R. Lunt, Vladimir Bulovic, Jeffrey C. Grossman and Silvija Gradecak

Nano Letters 11(12), 5316–5321 (2011)

Link to article

Interplay of Wetting and Elasticity in the Nucleation of Carbon Nanotubes

Dmitri Schebarchov, Shaun C. Hendy, Elif Ertekin and Jeffrey C. Grossman

Physical Review Letters 107, 185503 (2011)

Link to article

Energy gap of Kronig-Penney-type hydrogenated graphene superlattices

Joo-Hyoung Lee and Jeffrey C. Grossman

Physical Review B 84(11), 113413  (2011)

Link to article

Simulating Thermomechanical Phenomena of Nanoscale Systems

P. Alex Greaney and Jeffrey C. Grossman

Computational Nanoscience, Chapter 5 (2011) 

Link to article

MPemba-Like Behavior in Carbon Nanotube Resonators

P. Alex Greaney, Giovanna Lani, Giancarlo Cicero and Jeffrey C. Grossman

Metallurgical and Materials Transactions A 42A 3907-3912 (2011) 

Link to article

Azobenzene-Functionalized Carbon Nanotubes As High-Energy Density Solar Thermal Fuels

Alexie M. Kolpak and Jeffrey C. Grossman

Nano Letters 11 (8), 3156-3162 (2011)

Link to article

Impact of Chemical Impurities on the Crystalline Cement Clinker Phases Determined by Atomistic Simulations

Hegoi Manzano, Engin Durgun, Mohammed Javad Abdolhosseine Qomi, Franz-Josef Ulm, Roland. J. M. Pellenq, and Jeffrey. C. Grossman

Crystal Growth&Design 11 (7), 2964–2972 (2011)

Link to article

Single-Molecule-Resolved Structural Changes Induced by Temperature and Light in Surface-Bound Organometallic Molecules Designed for Energy Storage

Jongweon Cho, Luis Berbil-Bautista, Ivan V. Pechenezhskiy, Niv Levy, Steven K. Meier, Varadharajan Srinivasan, Yosuke Kanai, Jeffrey C. Grossman, K. Peter C. Vollhardt, and Michael F. Crommie

ACS Nano 5, 3701 (2011) 

Link to article

Phonostat: Thermostatting phonons in molecular dynamics simulations

Rajamani Raghunathan, P. Alex Greaney, and Jeffrey C. Grossman

J. Chem. Phys. 134, 214117 (2011) 

Link to article

Thermal Transport in Nanoporous Silicon: Interplay between Disorder at Mesoscopic and Atomic Scales

Yuping He, Davide Donadio, Joo-Hyoung Lee, Jeffrey C. Grossman, and Giulia Galli

ACS Nano 5, 1839 (2011) 

Link to article

Self-Assembly and its impact pm Interfacial Charge Transfer in Carbon Nanotube/P3HT Solar Cells

M. Bernardi, M. Giulianini, and J. C. Grossman

ACS Nano 4, 6599 (2010)

Link to article

Mechanism of Thermal Reversal of the (Fulvalene)tetracarbonyl-diruthenium Photoisomerization: Toward Molecular Solar–Thermal Energy Storage

Y. Kanai, V. Srinivasan, S. K. Meier, K. P. C. Vollhardt, and J. C. Grossman

Angewandte Chemie International Edition 49, 8926 (2010) 

Link to article

Magnetic Properties in Graphene-Graphane Superlattices

J. H. Lee and J. C. Grossman

Applied Physics Letters 97, 133102 (2010) 

Link to article

Quantum Monte Carlo Calculations for Minimum Energy Structures

L. K. Wagner and J. C. Grossman

Physical Review Letters 104, 210201 (2010) 

Link to article

Atomistic Oxidation Mechanism of a Carbon Nanotube in Nitric Acid

Y. Kanai, V. R. Khalap, P. G. Collins, and J. C. Grossman

Physical Review Letters 104, 66401 (2010) 

Link to article

Getting Down to Business: Using Speedstorming to Initiate Creative Cross-Disciplinary Collaboration

C. K. Joyce, K. E. Jennings, J. Hey, J. C. Grossman, and T. Kalil

Creativity and Innovation Management 19, 57 (2010) 

Link to article

Three-dimensional photovoltaics

B. Myers, M. Bernardi, and J. C. Grossman                              

Applied Physics Letters 96, 71902 (2010) 

Link to article

Enhancing the Thermoelectric Power Factor with Highly Mismatched Isoelectronic Doping

J.-H. Lee, J. Wu, and J. C. Grossman

Physical Review Letters 104, 16602 (2010) 

Link to article

Charge separation in nanoscale photovoltaic materials: recent insights from first-principles electronic structure theory

Y. Kanai, Z. Wu, and J. C. Grossman

Journal of Materials Chemistry 20, 1053 (2010) 

Link to article

Role of exchange in density-functional theory for weakly interacting systems: Quantum Monte Carlo analysis of electron density and interaction energy

Y. Kanai and J. C. Grossman

Physical Review A 80, 32504 (2009) 

Link to article

Quantum Monte Carlo Simulation of Nanoscale MgH2 Cluster Thermodynamics

Z. Wu, M. D. Allendorf, and J. C. Grossman

Journal of the American Chemical Society 131, 13918 (2009) 

Link to article

Strain engineering and one-dimensional organization of metal-insulator domains in single-crystal VO2 beams

J. Cao, E. Ertekin, V. Srinivasan, W. Fan, S. Huang, H. Zheng, J. W. L. Yim, D. R. Khanal, D. F. Ogletree, J. C. Grossman, and J. Wu

Nature Nanotechnology 4, 732 (2009) 

Link to article

Thermoelectric Properties of Nanoporous Germanium

J.-H. Lee and J. C. Grossman

Applied Physics Letters 95, 13106 (2009) 

Link to article

Quantum Monte Carlo Calculations of the Energy Level Alignment at Hybrid Interfaces: Role of Many-Body Effects

Z. Wu, Y. Kanai, and J. C. Grossman

Physical Review B 79, 201309 (2009) 

Link to article

Anomalous Dissipation in Single-Walled Carbon Nanotube Resonators

P. A. Greaney, G. Lani, G. Cicero, and J. C. Grossman

NanoLetters 9, 3699 (2009) 

Link to article

It’s Time to Blur the Lines Between Basic and Applied Research

J. C. Grossman

The Chronicle of Higher Education 55, A28 (2009) 

Link to article

Facets of nanotube synthesis: High-resolution transmission electron microscopy study and density functional theory calculations

G. E. Begtrup, W. Gannett, J.C. Meyer, T. D. Yuzvinsky, E. Ertekin, J. C. Grossman, and A. Zettl

Physical Review B 79, 205409-1 (2009) 

Link to article

Superelastic metal-insulator phase transition in single-crystal VO2 nanobeams

W. Fan, S. Huang, J. Cao, E. Ertekin, C. Barrett, D. R. Khanal, J. C. Grossman, and J. Wu

Physical Review B 80, 241105 (2009) 

Link to article

Charge Separation via Strain in Silicon Nanowires

Z. Wu, J. B. Neaton, and J. C. Grossman

NanoLetters 9, 2418 (2009) 

Link to article

Putting the discipline in interdisciplinary: using speed-dating to foster creativity

J. Hey, C. Joyce, T. Kalil, and J. C. Grossman

Journal of Nano Education 1, 75 (2009) 

Link to article

Nanomechanical Resonance Spectroscopy: A Novel Route to Label-Free Ultra-Sensitive Detection

P. A. Greaney and J. C. Grossman

NanoLetters 8, 2648 (2008) 

Link to article

Prediction of Ultra-High Aspect Ratio Nanowires from Self-Assembly

Z. Wu and J. C. Grossman

NanoLetters 8, 2697 (2008) 

Link to article

Quantum confinement and electronic properties of tapered silicon nanowires

Z. Wu, J. B. Neaton, and J. C. Grossman

Physical Review Letters 100, 246804 (2008) 

Link to article

Role of Semiconducting and Metallic Tubes in P3HT/Carbon-Nanotube Photovoltaic Heterojunctions: Density Functional Theory Calculations

Y. Kanai and J. C. Grossman

NanoLetters 8, 909 (2008) 

Link to article

Microscopic Description of Light Induced Defects in Amorphous Silicon Solar Cells

L. Wagner and J. C. Grossman

Physical Review Letters 101, 265501 (2008) 

Link to article

Adsorption-Induced Surface Stresses in Alkanethiolate-Au Self-Assembled Monolayers

V. Srinivasan, G. Cicero, and J. C. Grossman

Physical Review Letters 101, 185504 (2008) 

Link to article

Water confined in nanotubes and between graphene sheets: a frist principles study

G. Cicero, J. C. Grossman, E. Schwegler, F. Gygi, and G. Galli

Journal of the American Chemical Society 130, 1871 (2008) 

Link to article

Nanoporous Si as an Efficient Thermoelectric Material

J.-H. Lee, G. Galli, and J. C. Grossman

NanoLetters 8, 3750 (2008) 

Link to article

Insights on interfacial charge transfer across P3HT/fullerene photovoltaic heterojunction from ab initio calculations

Y. Kanai and J. C. Grossman

NanoLetters 7, 1967 (2007) 

Link to article

Nanomechanical energy transfer and resonance effects in single-walled carbon nanotubes

P. A. Greaney and J. C. Grossman

Physical Review Letters 98, 125503 (2007) 

Link to article

Lattice thermal conductivity of nano-porous Si: a molecular dynamics study

J.-H. Lee, J. C. Grossman, J. Reed, and G. Galli

Applied Physics Letters 91, 223110 (2007) 

Link to article

A Little Bit About Nanotechnology

J. C. Grossman

Society of Petroleum Engineers (2007) 

Link to article

Single functional group interactions with individual carbon nanotubes

R. W. Friddle, M. C. LeMieux, G. Cicero, A. B. Artyukhin, V. V. Tsukruk, J. C. Grossman, G. Galli, and A. Noy

Nature Nanotechnology 2, 692 (2007) 

Link to article

Adhesion of single functional groups to individual carbon nanotubes: electronic effects probed by ab initio calculations,

G. Cicero, J. C. Grossman, and G. Galli

Physical Review B 74, 35425 (2006) 

Link to article

The electronic structure of liquid water within density-functional theory

Prendergast, J. C. Grossman, and G. Galli

The Journal of Chemical Physics 123, 014501 (2005) 

Link to article

Water and a Hydrophobic Solid Surface Probed by Ab initio Molecular Dynamics: Inhomogeneous Thin Layers of Dense Fluid

G. Cicero, J. C. Grossman, A. Catellani, and G. Galli

Journal of the American Chemical Society 127, 6830 (2005) 

Link to article

Efficient Quantum Monte Carlo Energies for Molecular Dynamics Simulations

J. C. Grossman and L. Mitas

Physical Review Letters 94, 56403 (2005) 

Link to article

Towards an assessment of the accuracy of density functional theory for first principles simulations of water II

E. Schwegler, J. C. Grossman, F. Gygi, and G. Galli

The Journal of Chemical Physics 121, 5400 (2004) 

Link to article

Quantum and Classical Molecular Dynamics Simulations of Hydrophobic Hydration Structure around Small Solutes

J. C. Grossman, E. Schwegler, and G. Galli

The Journal of Physical Chemistry B 108, 15865 (2004) 

Link to article

Optical Properties of Passivated Silicon Nanoclusters: The Role of Synthesis

E. Draeger, J.C. Grossman, A. Williamson, and G. Galli

The Journal of Chemical Physics 120, 10807 (2004) 

Link to article

Quantum Monte Carlo Study of Electronic Excitations of Free-Base Porphyrin

O. El Akramine, A. Aspuru-Guzik, J. C. Grossman, and W.A. Lester, Jr.

The Journal of Chemical Physics 120, 3049 (2004) 

Link to article

Optical Properties of Silicon Clusters in the Presence of Water: A First Principles Theoretical Analysis

Prendergast, J. C. Grossman, A. J. Williamson, J.-L. Fattebert, and G. Galli

Journal of the American Chemical Society 126, 13827 (2004) 

Link to article

Towards an assessment of the accuracy of density functional theory for first principles simulations of water

J.C. Grossman, E. Schwegler, E.W. Draeger, F. Gygi, and G. Galli

The Journal of Chemical Physics 120, 300 (2004) 

Link to article

Synthesis dynamics of passivated silicon nanoclusters

E. W. Draeger, J. C. Grossman, A. J. Williamson, and G. Galli

Physica Status Solidi  239, 11 (2003) 

Link to article

Calculation of optical absorption spectra of hydrogenated Si clusters: Bethe-Salpeter equation versus time-dependent local-density approximation

L. X. Benedict, A. Puzder, A. J. Williamson, J. C. Grossman, G. Galli, and J. E. Klepeis

Physical Review B 68, 085310-1 (2003) 

Link to article

Influence of Synthesis Conditions on the Structural and Optical Properties of Passivated Silicon Nanoclusters

E. W. Draeger, J. C. Grossman, A. J. Williamson, and G. Galli

Physical Review Letters 90, 167402-1 (2003) 

Link to article

Computational Studies of the Optical Emission of Silicon Nanocrystals

A. Puzder, A. J. Williamson, J. C. Grossman, and G. Galli

Journal of the American Chemical Society 125, 2786 (2003) 

Link to article

Simulation of Semiconductor Nanostructures

A. Puzder, A. J. Williamson, J. C. Grossman, and G. Galli

Physica Status Solidi  233, 39 (2002) 

Link to article

Large cryogenic storage of hydrogen in carbon nanotubes at low pressures

B.K. Pradhan, A.R. Harutyunyan, D. Stojkovic, J. C. Grossman, P. Zhang, M. W. Cole, V. Crespi, H. Goto, J. Fujiwara, and P. C. Eklund

Journal of Materials Research 17, 2209 (2002) 

Link to article

Aromaticity and hydrogenation patterns in highly strained fullerenes

J. C. Grossman, M. E. Colvin b, N. L. Tran, S. G. Louie, and M. L. Cohen

Chemical Physics Letters 356, 247 (2002) 

Link to article

Surface Chemistry of Silicon Nanoclusters

A. Puzder, A. J. Williamson, J. C. Grossman, and G. Galli

Physical Review Letters 88, 097401-1 (2002) 

Link to article

Quantum Monte Carlo Calculations of Nanostructure Optical Gaps: Application to Silicon Quantum Dots

A. J. Williamson, J. C. Grossman, R. Q. Hood, A. Puzder, and G. Galli

Physical Review Letters 89, 196803-1 (2002) 

Link to article

Surface control of optical properties in silicon nanoclusters

A. Puzder, A. J. Williamson, J. C. Grossman, and G. Galli

The Journal of Chemical Physics 117, 6721 (2002) 

Link to article

Benchmark quantum Monte Carlo calculations

J. C. Grossman

The Journal of Chemical Physics 117, 1434 (2001) 

Link to article

Linear-Scaling Quantum Monte Carlo Calculations

A. J. Williamson, R. Q. Hood, and J. C. Grossman

Physical Review Letters 87, 246406-1 (2001) 

Link to article

High Accuracy Many-Body Calculational Approaches for Excitations in Molecules

J. C. Grossman, M. Rohlfing, L. Mitas, S. G. Louie, and M. L. Cohen

Physical Review Letters 86, 472 (2001) 

Link to article

Silicon Clusters of Intermediate Size: Energetics,Dynamics,and Thermal Effects

L. Mitas, J. C. Grossman, Ivan Stich, and J. Tobik

Physical Review Letters 84, 1479 (2000) 

Link to article

Quantum Monte Carlo and Density Functional Theory Characterization of 2-Cyclopentenone and 3-Cyclopentenone Formation from O(3P) + Cyclopentadiene

J. C. Grossman, W. A. Lester, and S. G. Louie

Journal of the American Chemical Society 122, 705 (2000) 

Link to article

Solid C36 : Crystal structures, formation, and effects of doping

J. C. Grossman, S. G. Louie, and M. L. Cohen

Physical Review B 60, R6941 (1999) 

Link to article

Transition metals and their carbides and nitrides: Trends in electronic and structural properties

J. C. Grossman, A. Mizel, M. Côté, M. L. Cohen, and S. G. Louie

Physical Review B 60, 6343 (1999) 

Link to article

Cyclopentadiene stability: quantum Monte Carlo, coupled cluster, and density functional theory determinations

J. C. Grossman, W. A. Lester Jr., and S. G. Louie

Molecular Physics 96, 629 (1999) 

Link to article

Scanning Tunneling Spectroscopy of C36

P. G. Collins, J. C. Grossman, M. Côté, M. Ishigami, C. Piskoti, S. G. Louie, M. L. Cohen, and A. Zettl

Physical Review Letters 82, 165 (1999) 

Link to article

Electron-Phonon Interactions in Solid C36

M. Côté, J. C. Grossman, M. L. Cohen, and S. G. Louie

Physical Review Letters 81, 697 (1998) 

Link to article

Theoretical study of a three-dimensional all-sp2 structure

M. Côté, J. C. Grossman, M. L. Cohen, and S. G. Louie

Physical Review B 58, 664 (1998) 

Link to article

Electronic and Structural Properties of Molecular C36

J. C. Grossman, M. Côté, S. G. Louie, and M. L. Cohen,

Chemical Physics Letters 284, 344 (1998) 

Link to article

High Accuracy Molecular Heats of Formation and Reaction Barriers: Essential Role of Electron Correlation

J. C. Grossman, and L. Mitas

Physical Review Letters 79, 4353 (1997) 

Link to article

How Likely Is It that Two Classmates Have the Same Birthday?

S. Fantini and J. C. Grossman

The Physics Teacher 35, 42 (1997) 

Link to article

Quantum Monte Carlo Determination of Electronic and Structural Properties of Sin Clusters

J. C. Grossman, and L. Mitas

Physical Review Letters 74, 1323 (1995) 

Link to article

Family of Low-Energy Elongated Sin Clusters

J. C. Grossman, and L. Mitas

Physical Review B 52, 16735 (1995) 

Link to article

Structure and Stability of Molecular Carbon: Importance of Electron Correlation

J. C. Grossman, L. Mitas, and K. Raghavachari

Physical Review Letters 75, 3870 (1995) 

Link to article