Recent Publications
Laser-Induced Tar-Mediated Sintering of Metals and Refractory Carbides in Air
Preserving nanoscale features in polymers during laser induced graphene formation using sequential infiltration synthesis
Toward Designing Highly Conductive Polymer Electrolytes by Machine Learning Assisted Coarse-Grained Molecular Dynamics
Double-Sided Graphene Oxide Encapsulated AgNW Transparent Electrode with Improved Chemical and Electrical Stability
- Oxynitride-Encapsulated Silver Nanowire Transparent Electrode with Enhanced Thermal, Electrical, and Chemical Stability
ACS Applied Materials and Interfaces, 2022, 14, 3, 4423–4433
- Atoms to fibers: Identifying novel processing methods in the synthesis of pitch-based carbon fibers
Science Advances (2022), 8, 11
- Silver Nanowire Back Electrode Stabilized with Graphene Oxide Encapsulation for Inverted Semitransparent Organic Solar Cells with Longer Lifetime
ACS Applied Energy Materials, 2021, 4, 2, 1431–1441
- Adsorption-based membranes for air separation using transition metal oxides
Nanoscale Advances, 2021, 3, 4502-4512
- Screening and Understanding Li Adsorption on Two-Dimensional Metallic Materials by Learning Physics and Physics-Simplified Learning
JACS Au 2021, XXXX, XXX, XXX-XXX
- Charting lattice thermal conductivity for inorganic crystals and discovering rare earth chalcogenides for thermoelectrics
Energy Environ. Sci., 2021,14, 3559-3566
- Double-Sided Graphene Oxide Encapsulated Silver Nanowire Transparent Electrode with Improved Chemical and Electrical Stability
ACS Appl. Mater. Interfaces, 2020, 12, 15, 17909–17920
- Laser-engineered heavy hydrocarbons: Old materials with new opportunities
Science Advances, 2020, Vol. 6, no. 17
- Laser-Induced Tar-Mediated Sintering of Metals and Refractory Carbides in Air
ACS Nano, 2020, 14, 8, 10413–10420
- Preserving nanoscale features in polymers during laser induced graphene formation using sequential infiltration synthesis
Nature Communications, 2020, 11, 3636
- Toward Designing Highly Conductive Polymer Electrolytes by Machine Learning Assisted Coarse-Grained Molecular Dynamics
Chemistry of Materials, 2020, 32, 10, 4144-4151
- Passive Sub-Ambient Cooling from a Transparent Evaporation-Insulation Bilayer
Joule, 2020, 4, 1-9
- Failing Forward: Stability of Transparent Electrodes Based on Metal Nanowire Networks
Advanced Materials (2020), 33, 5, 2004356
- Design Rules for Transparent Push–Pull Electron Acceptors: A Case Study on Perylenediimide Derivatives
Journal of Physical Chemistry Letters, (2020), 11, 21, 9265–9271
- Transport-Based Modeling of Bubble Nucleation on Gas Evolving Electrodes
Langmuir (2020), 36, 49, 15112–15118
- Conductive carbonaceous membranes: recent progress and future opportunities
Journal of Materials Chemistry A, 2021, 9, 3270-3289
- Importance of Equilibration Method and Sampling for Ab Initio Molecular Dynamics Simulations of Solvent–Lithium-Salt Systems in Lithium-Oxygen Batteries
J. Chem. Theory Comput. 2020, 16, 12, 7255–7266
- Hierarchically Structured Nanoparticle Monolayers for Tailored Etching of Nanoporous Silicon
ACS Appl. Nano Mater., 2019, 2 (3), pp 1146–1151
- Tailoring the optical properties of MoS2 and WS2 single layers via organic functionalization
Journal of Physics: Condensed Matter, 31, 23 (2019)
- Revealing the Cluster‐Cloud and Its Role in Nanocrystallization
Advanced Materials, 2019
- Correlations from Ion Pairing and the Nernst-Einstein Equation
Phys. Rev. Lett. 122, 136001
- Bandlike Transport in PbS Quantum Dot Superlattices with Quantum Confinement
J. Phys. Chem. Lett. 2019, 10, 13 3756-3762
- Epitaxial Dimers and Auger-Assisted Detrapping in PbS Quantum Dot Solids
Matter 1, 250-265, 2019
- Graph dynamical networks for unsupervised learning of atomic scale dynamics in materials
Nature Communications, vol 10, 2667 (2019)
- Inorganic Cage Motion Dominates Excited-State Dynamics in 2D-Layered Perovskites (CxH2x+1NH3)2PbI4 (x = 4–9)
J. Phys. Chem. C 2019
- Tuning the Potential Energy Landscape to Suppress Ostwald Ripening in Surface-Supported Catalyst Systems
Nano Lett. 2019
- Ionic Highways from Covalent Assembly in Highly Conducting and Stable Anion Exchange Membrane Fuel Cells
J. Am. Chem. Soc. 2019
- Natural Carbon By‐Products for Transparent Heaters: The Case of Steam‐Cracker Tar
Advanced Materials, 2019, 31, 1900331
- Charge Transport in Highly Heterogeneous Natural Carbonaceous Materials
Advanced Functional Materials, 2019, 29, 1904283
- Predicting charge density distribution of materials using a local-environment-based graph convolutional network
Phys. Rev. B, 2019, 100, 184103
- Effect of Chemical Variations in the Structure of Poly(ethylene oxide)-Based Polymers on Lithium Transport in Concentrated Electrolytes
Chemistry of Materials, 2019, 32, 1, 121-126
- Strain-induced accelerated asymmetric spatial degradation of polymeric vascular scaffolds
Proceedings of the National Academy of Sciences (2018): 201716420.
- Role of Structural Defects in the Water Adsorption Properties of MOF-801
J. Phys. Chem. C, 2018, 10.1021/acs.jpcc.8b00014
- Origins of the Stokes Shift in PbS Quantum Dots: Impact of Polydispersity, Ligands, and Defects
ACS nano, 2018
- Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties
Phys. Rev. Lett. 120, 145301
- Freestanding organic charge-transfer conformal electronics
Nano Lett., 2018
- Nanoporous Silicon-Assisted Patterning of Monolayer MoS2 with Thermally Controlled Porosity: A Scalable Method for Diverse Applications
ACS Appl. Nano Mater.
- Electron−hole separation in ferroelectric oxides for efficient photovoltaic responses
PNAS, 2018
- Machine Learning Enabled Computational Screening of Inorganic Solid Electrolytes for Suppression of Dendrite Formation in Lithium Metal Anodes
ACS Cent. Sci., 2018 10.1021/acscentsci.8b00229
- Optically Regulated Thermal Energy Storage in Diverse Organic Phase-Change Materials
Chem. Commun. 2018
- Ultralong 1D Vacancy Channels for Rapid Atomic Migration during 2D Void Formation in Monolayer MoS2
ACS Nano, 2018, 12 (8), pp 7721–7730
- Atomic Structure and Dynamics of Self-Limiting Sub-Nanometer Pores in Monolayer WS2
ACS Nano, 2018
- Polarity governs atomic interaction through two-dimensional materials
Nature Materials 17, 999–1004 (2018)
- Hierarchical visualization of materials space with graph convolutional neural networks
J. Chem. Phys. 149, 174111 (2018)
- Thermodynamic limits to energy conversion in solar thermal fuels
Journal of Physics: Condensed Matter, 31, 3 (2018)
- Molecularly Engineered Azobenzene Derivatives for High Energy Density Solid-State Solar Thermal Fuels
ACS Applied Materials & Interfaces, 2017
- Process Control of Atomic Layer Deposition Molybdenum Oxide Nucleation and Sulfidation to Large-Area MoS2 Monolayers
Chem. Mater., 2017
- Plasma enhanced atomic layer deposition of molybdenum carbide and nitride with bis(tert-butylimido)bis(dimethylamido) molybdenum
Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, 2017
- Ultra-high aspect ratio functional nanoporous silicon via nucleated catalysts
RSC Adv., 2017,7, 11537-11542
- Nanostructured Bulk-Heterojunction Solar Cells Based on Amorphous Carbon
ACS Energy Lett., 2017, 2, pp 882–888
- Significantly reduced thermal conductivity and enhanced thermoelectric properties of single- and bi-layer graphene nanomeshes with sub-10 nm neck-width
Nano Energy 35 (2017): 26-35.
- Atomic Structure and Dynamics of Single Platinum Atom Interactions with Monolayer MoS2
ACS nano (2017).
- Enhanced Cell Capture on Functionalized Graphene Oxide Nanosheets through Oxygen Clustering
ACS nano 11.2 (2017): 1548-1558.
- Street-heat: Controlling road temperature via low enthalpy geothermal energy
Applied Thermal Engineering 110, 1653-1658
- Investigation of a Quantum Monte Carlo Protocol To Achieve High Accuracy and High-Throughput Materials Formation Energies
J. Chem. Theory Comput., 2017
- Photoluminescent Arrays of Nano-Patterned Monolayer MoS2
Adv. Funct. Mater. 2017, In Press.
- Optically-Controlled Long-Term Storage and Release of Thermal Energy in Phase-Change Materials.
Nat. Commun. 2017,
- Accurate Isomerization Enthalpy and Investigation of the Errors in Density Functional Theory for DHA/VHF Photochromism Using Diffusion Monte Carlo
J. Phys. Chem. C, 2017
- Molecular Assembly-Induced Charge Transfer for Programmable Functionalities
Chem. Mater., 2017
- Six Degrees of Separation: Connecting Research with Users and Cost Analysis
Joule
- Phonon bottleneck identification in disordered nanoporous materials
Phys. Rev. B 96, 115425
- Atomically Flat Zigzag Edges in Monolayer MoS2 by Thermal Annealing
Nano Lett., 2017, 17 (9), pp 5502–5507
- Ultralow thermal conductivity in all-inorganic halide perovskites
Proceedings of the National Academy of Sciences (2017): 201711744.
- Atomic Structure and Dynamics of Defects in 2D MoS2 Bilayers
ACS Omega, 2017, 2 (7), pp 3315–3324
- Epitaxial Templating of Two-Dimensional Metal Chloride Nanocrystals on Monolayer Molybdenum Disulfide
ACS Nano, 2017, 11 (6), pp 6404–6415
- Genome-inspired molecular identification in organic matter via Raman spectroscopy
Carbon 101 (2016), 361.
- Toward the Ultimate Limit of Connectivity in Quantum Dots with High Mobility and Clean Gaps
ACS Nano 10, 606−614 (2016)
- Manipulating Electronic Energy Disorder in Colloidal Quantum Dot Solids for Enhanced Charge Carrier Transport
Adv. Func. Mat. (2016)
- Torsional Deformations in Subnanometer MoS Interconnecting Wires
Nano Lett. (2016)
- New Insights into the thermal reduction of graphen oxide: Impact of Oxygen Clustering
Carbon 100 90-98 (2016)
- Multilayer Nanoporous Graphene Membranes for Water Desalination
Nano Lett. (2016)
- Chemically driven interfacial coupling in charge-transfer mediated functional superstructures
Nano Letters (2016)
- Catalyst Self-Assembly for Scalable Patterning of Sub 10 nm Ultrahigh Aspect Ratio Nanopores in Silicon
ACS Applied Materials & Interfaces (2016)
- Photovoltaic Performance of PbS Quantum Dots Treated with Metal Salts
ACS Nano (2016)
- Tunable and Energetically Robust PbS Nanoplatelets for Optoelectronic Applications
Chemistry of Materials (2016)
- Enhancing light emission efficiency without color change in post-transition metal chalcogenides
Nanoscale (2016)
- Self-driven photodetector and ambipolar transistor in atomically thin GaTe-MoS2 pn vdW heterostructure
ACS Applied Materials & Interfaces (2016)
- Rethinking Coal: Thin Films of Solution Processed Natural Carbon Nanoparticles for Electronic Devices.
Nano Letters (2016)
- Computer calculations across time and length scales in photovoltaic solar cells
Energy Environ. Sci., 2016, Advance Article
- Nanohole Structuring for Improved Performance of Hydrogenated Amorphous Silicon Photovoltaics
ACS Appl. Mater. Interfaces, Article ASAP
- Optical and Electronic Properties of Two-Dimensional Layered Materials
Nanophotonics 2016; 5:111–125
- MoS2 Enhanced T-Phase Stabilization and Tunability Through Alloying
J. Phys. Chem. Lett., 2016, 7, pp 2304–2309
- Band Engineering by Controlling vdW Epitaxy Growth Mode in 2D Gallium Chalcogenides
Advanced Materials 2016
- Optimization of the Thermoelectric Figure of Merit in Crystalline C60 with Intercalation Chemistry
Nano Letters 2016
- Photon Energy Storage Materials with High Energy Densities Based on Diacetylene-Azobenzene Derivatives
J. Mater. Chem. A, 2016, Advance Article
- Conformal Electroplating of Azobenzene-Based Solar Thermal Fuels onto Large Area and Fiber Geometries
ACS Appl. Mater. Interfaces, 2016, 8 (39), pp 26319–26325
- Chemistry and Structure of Graphene Oxide via Direct Imaging
ACS Nano, 2016, 10 (8), pp 7515–7522
- Tuning Thermal Transport in Disordered Porous Materials via Phonon Bottleneck Identication
arXiv preprint arXiv:1612.05669
- Two-dimensional covalent triazine framework as an ultrathin-film nanoporous membrane for desalination
Chem. Commun., 2015, 51, 14921 (2015)
- Stress effects on the Raman spectrum of an amorphous material: Theory and experiment on a-Si:H
Phys. Rev. B 92, 241202(R) (2015)
- Atomistic understandings of reduced graphene oxide as an ultrathin-film nanoporous membrane for separations
Nature Comms.6:8335 (2015
- Solid‐State Solar Thermal Fuels for Heat Release Applications
Advanced Energy Materials (2015)
- Unintended consequences: Why carbonation can dominate in microscale hydration of calcium silicates
Journal of Materials Research (2015)
- Functionalized Graphene Superlattice as a Single‐Sheet Solar Cell
Advanced Functional Materials 25 (32), 5199-5205 (2015)
- Identifying and Eliminating Emissive Sub‐bandgap States in Thin Films of PbS Nanocrystals
Advanced Materials 27.30: 4481-4486. (2015)
- Direct correlation between aromatization of carbon-rich organic matter and its visible electronic absorption edge
Carbon 88: 139-147. (2015)
- High-Efficiency Thermoelectrics with Functionalized Graphene
Nano letters 15 (5), 2830-2835 (2015)
- Controlled Formation of Closed-edge Nanopores in Graphene
Nanoscale, 7, 11602 (2015)
- Insight on Tricalcium Silicate Hydration and Dissolution Mechanism from Molecular Simulations
Applied Materials and Interfaces (2015)
- Exciton Radiative Lifetimes in Two-Dimensional Transition Metal Dichalcogenides
Nano Letters 2015
- Nanoporous Graphene as a Reverse Osmosis Membrane: Recent Insights from Theory and Simulation
Desalination 2015
- Predicting Electronic Structure in Tricalcium Silicate Phases with Impurities using First Principles
The Journal of Physical Chemistry C 2015
- Heat Conduction in Nanostructured Materials Predicted by Phonon Bulk Mean Free Path Distribution
Journal of Heat Transfer 2015
- All-Polymeric Control of Nanoferronics
Science Advances 2015
- New insights into the thermal reduction of graphene oxide: Impact of oxygen clustering
Carbon 2015
- Electronic topological transitions in Cd at high pressures
arXiv preprint arXiv:1511.01989
- Sound and noisy light: Optical control of phonons in photoswitchable structures
Physical Review B 92 (16), 165107
- Room temperature multiferroicity of charge transfer crystals
ACS nano 9 (9), 9373-9379
- Simulating nanoscale heat transport
arXiv preprint arXiv:1506.05856
- Accelerating the Design of Solar Thermal Fuels Through High Throughput Simulations
Nano Letters 2014
- Graphene Oxide as a Promising Hole Injection Layer for MoS2-Based electronic Devices
ACS Nano 2014
- Mechanical Strength of Nanoporous Graphene as a Desalination Membrane
Nano Letters 2014
- Hole-mobility-limiting Atomic Structures in Hydrogenated Amorphous Silicon
Phys. Rev. B, 90, 104103 (2014)
- Water Permeability of Nanoporous Graphene at Realistic Pressures for Reverse Osmosis Desalination
J. Chem. Phys., 141, 074704 (2014)
- Polychiral Semiconducting Nanotube-Fullerene Solar Cells
Nano Letters (2014)
- Structure-Property Relations in Amorphous Carbon for Photovoltaics
Applied Physics Letters, 105, 043903 (2014)
- Characterization, Stability, and Reactivity of Synthetic Calcium Silicate Surfaces from First Principles
J. Phys. Chem. C, 118 (28), 15214-15219 (2014)
- Toward Phonon-Boundary Engineering in Nanoporous Materials
Applied Physics Letters, 105, 033116 (2014)
- Grain Boundary Engineering for Improved Thin Film Silicon Photovoltaics
Nano Letters (2014)
- Phonon Diodes and Transistors from Magneto-Acoustics
New Journal of Physics, 16, 053029 (2014)
- Energy Level Modification in Lead Sulfide Quantum Dot Thin Films Through Ligand Exchange
ACS Nano (2014)
- Templated Assembly of Photoswitches Significantly Increases the Energy-Storage Capacity of Solar Thermal Fuels
Nature Chemistry (2014)
- Origins of Hole traps in Hydrogenated Nanocrystalline and Amorphous Silicon Revealed through Machine Learning
Phys. Rev. B, 89, 115202 (2014)
- Quantifying the Potential of Ultra-Permeable Membranes for Water Desalination
Energy and Environmental Science (2014)
- Resonant Behavior in Heat Transfer across Weak Molecular Interfaces
Journal of Applied Physics (2013)
- Optimal Sunlight Harvesting in Photovoltaics and Photosynthesis
Journal of Physical Chemistry C (2013)
- Impact of Stoichiometry on the Electronic Structure of PbS Quantum Dots
Physical Review Letters 110, 196802 (2013)
- 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)
- Broad-Range Modulation of Light Emission in Two-Dimensional Semiconductors by Molecular Physisorption Gating
Nano Letters (2013)
- Origins of Structural Hole Traps in Hydrogenrated Amorphous Silicon
Physical Review Letters 110, 146805 (2013)
- High Surface Reactivity and Water Adsorption on NiFe2O4 (111) Surfaces
Journal of Physical Chemistry C (2013)
- Photoswitchable Molecular Rings for Solar-Thermal Energy Storage
Journal of Physical Chemistry Letters 4, 854-860 (2013)
- Hybrid chromophore/template nanostructures: A customizable platform material for solar energy storage and conversion
Journal of Chemical Physics 138, 034303 (2013)
- The Impact of Functionalization on the Stability, Work Function, and Photoluminescence of Reduced Graphene Oxide
ACS Nano (2013)
- Extraordinary Sunlight Absorption and 1nm-Thick Photovoltaics Using Two-Dimensional Monolayer Materials
Nano Letters (2013)
- Extended X-ray Absorption Fine Structure Spectroscopy of Selenium-Hyperdoped Silicon
J. Applied Physics, 114, 133507 (2013)
- Defects Activated Photoluminescence in Two-Dimensional Semiconductors: Interplay Between Bound, Charged and Free Excitons
Scientific Reports (2013)
- Scalable Enhancement of Graphene Oxide Properties by Thermally Driven Phase Transformation
Nature Chemistry (2013)
- Rapid Windshield De-Icing using Solar Thermal Fuels
Int. Journal of Energy Efficient Vehicle Designs, Vol. 15, p. 1114 (2013)
- Nanocarbon-Based Photovoltaics
ACS Nano (2012)
- Thermally Driven Crossover from Indirect toward Direct Bandgap in 2D Semiconductors: MoSe2 versus MoS2
Nanoletters (2012)
- Water Desalination across Nanoporous Graphene
Nanoletters (2012)
- Interplay between intrinsic defects, doping, and free carrier concentration in SrTiO3 thin films
Physical Review B 85, 195460 (2012)
- X-ray Transient Absorption and Picosecond IR Spectroscopy of Fulvalene(tetracarbonyl)diruthenium on Photoexcitation
Angew. Chem. Int. Ed. (2012)
- Optoelectronic properties and excitons in hybridized boron nitride and graphene hexagonal monolayers
Physical Review Letters, in press (2012)
- Tuning metal hydride thermodynamics via size and composition: Li–H, Mg–H, Al–H, and Mg–Al–H nanoclusters for hydrogen storage
Phys. Chem. Chem. Phys. (2012)
- Understanding and Controlling the Reactivity of the Calcium Silicate phases from First Principles
Chem. Mat. (2012)
- Solar energy generation in three dimensions
Energy and Environmental Science (2012)
- Set in stone? A perspective on the concrete sustainability challenge
MRS Bulletin, Volume 37, Issue 04, April 2012, pp 395-402.
- First-Principles Assessment of the Reactions of Boric Acid on NiO(001) and ZrO2(111) Surfaces
Journal of Physical Chemistry C (2012)
- Mesoscale modeling of phononic thermal conductivity of porous Si: interplay between porosity, morphology and surface roughness
Journal of Computational Electronics 11, 8 (2012)
- Structural origins of intrinsic stress in amorphous silicon thin films
Physical Review B 85, 075202 (2012)
- Insulator-to-Metal Transition in Selenium-Hyperdoped Silicon: Observation and Origin
Physical Review Letters 108, 026401 (2012)
- Thermal Transport in Functionalized Graphene
ACS Nano, 2012, 6 (10), pp 9050–9057
- Impact of Chemical Impurities on the Crystalline Cement Clinker Phases Determined by Atomistic Simulations
Crystal Growth&Design 0, 0 (2011)
- Single-Molecule-Resolved Structural Changes Induced by Temperature and Light in Surface-Bound Organometallic Molecules Designed for Energy Storage
Preview 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)
- Phonostat: Thermostatting phonons in molecular dynamics simulations
J. Chem. Phys. 134, 214117 (2011)
- Thermal Transport in Nanoporous Silicon: Interplay between Disorder at Mesoscopic and Atomic Scales
ACS Nano 5, 1839 (2011)
- Azobenzene-functionalized carbon nanotubes as high-energy density solar thermal fuels
Nanoletters 11, 3156 (2011)
- Toward Efficient Carbon Nanotube/P3HT Solar Cells: Active Layer Morphology, Electrical, and Optical Properties
Nano Letters 11(12), 5316–5321 (2011)
- Interplay of Wetting and Elasticity in the Nucleation of Carbon Nanotubes
Physical Review Letters 107, 185503 (2011)
- Energy gap of Kronig-Penney-type hydrogenated graphene superlattices
Physical Review B 84(11), 113413 (2011)
- MPemba-Like Behavior in Carbon Nanotube Resonators
Metallurgical and Materials Transactions A 42A 3907-3912 (2011)
- Self-Assembly and its impact on Interfacial Charge Transfer in Carbon Nanotube/P3HT Solar Cells
ACS Nano 4, 6599 (2010)
- Mechanism of Thermal Reversal of the (Fulvalene)tetracarbonyl-diruthenium Photoisomerization: Toward Molecular Solar–Thermal Energy Storage
Angewandte Chemie International Edition 49, 8926 (2010)
- Magnetic Properties in Graphene-Graphane Superlattices
Applied Physics Letters 97, 133102 (2010)
- Quantum Monte Carlo Calculations for Minimum Energy Structures
Physical Review Letters 104, 210201 (2010)
- Atomistic Oxidation Mechanism of a Carbon Nanotube in Nitric Acid
Physical Review Letters 104, 66401 (2010)
- Getting Down to Business: Using Speedstorming to Initiate Creative Cross-Disciplinary Collaboration
Creativity and Innovation Management 19, 57 (2010)
- Three-dimensional photovoltaics
Applied Physics Letters 96, 71902 (2010)
- Enhancing the Thermoelectric Power Factor with Highly Mismatched Isoelectronic Doping
Physical Review Letters 104, 16602 (2010)
- Charge separation in nanoscale photovoltaic materials: recent insights from first-principles electronic structure theory
Journal of Materials Chemistry 20, 1053 (2010)