015-PhysRevB-60-R6941-19991

Genome-inspired molecular identification in organic matter via Raman spectroscopy

Yun Liu, Nicola Ferralis, L. Taras Bryndzia, Jeffrey C. Grossman

Carbon (2016) Preprint

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015-PhysRevB-60-R6941-19991

Toward the Ultimate Limit of Connectivity in Quantum Dots with High Mobility and Clean Gaps

Huashan Li, David Zhitomirsky, Shreya Dave, and Jeffrey C. Grossman

ACS Nano 10, 606−614 (2016) 

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007-PhysRevLett-74-1323-19951

Manipulating Electronic Energy Disorder in Colloidal Quantum Dot Solids for Enhanced Charge Carrier Transport

Sangjin Lee , David Zhitomirsky , and Jeffrey C. Grossman

Adv. Func. Mat. (2016) 

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052-PhysRevLett-100-246804-20081

Torsional Deformations in Subnanometer MoS Interconnecting Wires

Ai Leen Koh, Shanshan Wang, Can Ataca, Jeffrey C. Grossman, Robert Sinclair, and Jamie H. Warner

Nano Lett. (2016) 

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011-PhysRevB-58-664-19981

New Insights into the thermal reduction of graphen oxide: Impact of Oxygen Clustering

Priyank V. Kumar, Neelkanth M. Bardhan, Guan-Yu Chen, Zeyang Li, Angela M. Belcher, Jeffrey C. Grossman

Carbon 100 90-98 (2016) 

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066-thumbnail_75-100_nano_lett_2016

Multilayer Nanoporous Graphene Membranes for Water Desalination

David Cohen-Tanugi, Li-Chiang Lin, and Jeffrey C. Grossman

Nano Lett. (2016)

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63-physrevb.93.035408

Temperature-dependent thermal conductivity in silicon nanostructured materials studied by the Boltzmann transport equation

Giuseppe Romano, Keivan Esfarjani, David A. Strubbe, David Broido, and Alexie M. Kolpak

Phys. Rev. B 93, 035408 (2016)

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Two-dimensional covalent triazine framework as an ultrathin-film nanoporous membrane for desalination

Li-Chiang Lin, Jongwon Choi and Jeffrey C. Grossman

Chem. Commun., 2015, 51, 14921 (2015)

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62-physrevb.92.241202

Stress effects on the Raman spectrum of an amorphous material: Theory and experiment on a-Si:H

David A. Strubbe, Eric C. Johlin, Timothy R. Kirkpatrick, Tonio Buonassisi, and Jeffrey C. Grossman

Phys. Rev. B 92, 241202(R) (2015)

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Atomistic understandings of reduced graphene oxide as an ultrathin-film nanoporous membrane for separations

Li-Chiang Lin & Jeffrey C. Grossman

Nature Comms.6:8335 (2015)

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61-aemstfpolymer

Solid‐State Solar Thermal Fuels for Heat Release Applications

D Zhitomirsky, E Cho, JC Grossman 

Advanced Energy Materials (2015)

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014-PhysRevB-60-6343-19991

Unintended consequences: Why carbonation can dominate in microscale hydration of calcium silicates

N Ferralis, D Jagannathan, JC Grossman, KJ Van Vliet 

Journal of Materials Research (2015)

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014-PhysRevB-60-6343-19991

Functionalized Graphene Superlattice as a Single‐Sheet Solar Cell

H Li, DA Strubbe, JC Grossman

Advanced Functional Materials 25 (32), 5199-5205 (2015)

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021-PhysRevLett-86-472-20011

Identifying and Eliminating Emissive Sub‐bandgap States in Thin Films of PbS Nanocrystals

Gyu Weon Hwang, Donghun Kim, Jose M. Cordero, Mark W. B. Wilson, Chia-Hao M. Chuang, Jeffrey C. Grossman, Moungi G. Bawendi

Advanced Materials 27.30: 4481-4486. (2015)

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012-PhysRevLett-81-697-19981

Direct correlation between aromatization of carbon-rich organic matter and its visible electronic absorption edge

Nicola Ferralisa, , Yun Liua, Kyle D. Bakeb, Andrew E. Pomerantzb, Jeffrey C. Grossman

Carbon 88: 139-147. (2015)

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014-PhysRevB-60-6343-19991

High-Efficiency Thermoelectrics with Functionalized Graphene

JY Kim, JC Grossman

Nano letters 15 (5), 2830-2835 (2015)

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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 0, 0 (2011) 

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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

ACSNano 5, 3701 (2011) 

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Phonostat: Thermostatting phonons in molecular dynamics simulations

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

J. Chem. Phys. 134, 214117 (2011) 

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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) 

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

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

ACS Nano 4, 6599 (2010)

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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) 

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Magnetic Properties in Graphene-Graphane Superlattices

J. H. Lee and J. C. Grossman

Applied Physics Letters 97, 133102 (2010) 

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Quantum Monte Carlo Calculations for Minimum Energy Structures

L. K. Wagner and J. C. Grossman

Physical Review Letters 104, 210201 (2010) 

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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) 

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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) 

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Three-dimensional photovoltaics

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

Applied Physics Letters 96, 71902 (2010) 

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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) 

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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) 

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

Y. Kanai1, and J. C. Grossman

Physical Review A 80, 32504 (2009) 

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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) 

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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) 

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Thermoelectric Properties of Nanoporous Germanium

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

Applied Physics Letters 95, 13106 (2009) 

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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) 

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Anomalous Dissipation in Single-Walled Carbon Nanotube Resonators

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

NanoLetters 9, 3699 (2009) 

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

J. C. Grossman

The Chronicle of Higher Education 55, A28 (2009) 

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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) 

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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) 

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Charge Separation via Strain in Silicon Nanowires

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

NanoLetters 9, 2418 (2009) 

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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) 

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

P. A. Greaney and J. C. Grossman

NanoLetters 8, 2648 (2008) 

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

Z. Wu and J. C. Grossman

NanoLetters 8, 2697 (2008) 

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Quantum confinement and electronic properties of tapered silicon nanowires

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

Physical Review Letters 100, 246804 (2008) 

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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) 

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Microscopic Description of Light Induced Defects in Amorphous Silicon Solar Cells

L. Wagner and J. C. Grossman

Physical Review Letters 101, 265501 (2008) 

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

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

Physical Review Letters 101, 185504 (2008) 

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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) 

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Nanoporous Si as an Efficient Thermoelectric Material

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

NanoLetters 8, 3750 (2008) 

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

Y. Kanai and J. C. Grossman

NanoLetters 7, 1967 (2007) 

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

P. A. Greaney and J. C. Grossman

Physical Review Letters 98, 125503 (2007) 

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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) 

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A Little Bit About Nanotechnology

J. C. Grossman

Society of Petroleum Engineers /N, /N (2007) 

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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) 

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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) 

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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) 

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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) 

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Efficient Quantum Monte Carlo Energies for Molecular Dynamics Simulations

J. C. Grossman and L. Mitas

Physical Review Letters 94, 56403 (2005) 

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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) 

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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) 

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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) 

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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) 

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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) 

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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) 

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Synthesis dynamics of passivated silicon nanoclusters

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

Physica Status Solidi  239, 11 (2003) 

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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) 

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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) 

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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) 

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Simulation of Semiconductor Nanostructures

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

Physica Status Solidi  233, 39 (2002) 

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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) 

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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) 

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Surface Chemistry of Silicon Nanoclusters

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

Physical Review Letters 88, 097401-1 (2002) 

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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) 

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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) 

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Benchmark quantum Monte Carlo calculations

J. C. Grossman

The Journal of Chemical Physics 117, 1434 (2001) 

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Linear-Scaling Quantum Monte Carlo Calculations

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

Physical Review Letters 87, 246406-1 (2001) 

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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) 

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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) 

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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) 

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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) 

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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) 

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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) 

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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) 

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Electron-Phonon Interactions in Solid C36

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

Physical Review Letters 81, 697 (1998) 

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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) 

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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) 

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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) 

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

S. Fantini and J. C. Grossman

The Physics Teacher 35, 42 (1997) 

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

J. C. Grossman, and L. Mitas

Physical Review Letters 74, 1323 (1995) 

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Family of Low-Energy Elongated Sin Clusters

J. C. Grossman, and L. Mitas

Physical Review B 52, 16735 (1995) 

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Structure and Stability of Molecular Carbon: Importance of Electron Correlation

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

Physical Review Letters 75, 3870 (1995) 

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