Publications

@article{nokey,

title = {Understanding the Effects of Surface and Edge Functionalization on the Mechanical Properties of Graphene and Graphene Oxide},

author = {Sharma, Bharat Bhushan and Kedara, Anjana and Muralidharan, Girish and Govind Rajan, Ananth},

doi = {10.1002/cphc.202400919},

year  = {2024},

date = {2024-11-25},

journal = {ChemPhysChem},

volume = {In Press},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Machine Learnable Language for the Chemical Space of Nanopores Enables Structure-Property Relationships in Nanoporous 2D Materials},

author = {Sharma, Piyush and Thomas, Sneha and Nair, Mahika and Govind Rajan, Ananth},

doi = {10.1021/jacs.4c08282},

year  = {2024},

date = {2024-10-20},

urldate = {2024-10-20},

journal = {Journal of the American Chemical Society},

volume = {146},

issue = {44},

pages = {30126–30138},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Resolving the Debate between Boltzmann and Gibbs Entropy: Relative Energy Window Eliminates Thermodynamic Inconsistencies and Allows Negative Absolute Temperatures},

author = {Govind Rajan, Ananth},

doi = {10.1021/acs.jpclett.4c02400},

year  = {2024},

date = {2024-09-05},

urldate = {2024-09-05},

journal = {The Journal of Physical Chemistry Letters},

volume = {15},

issue = {36},

pages = {9263–9271},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Generalized Model of Inhibitor-Modulated 2D Polymer Growth to Understand the Controlled Synthesis of Covalent Organic Frameworks},

author = {Paliwal, Shubhani and Li, Wei and Liu, Pingwei and Govind Rajan, Ananth},

doi = {10.1021/jacsau.4c00077},

year  = {2024},

date = {2024-05-08},

urldate = {2024-05-08},

journal = {JACS Au},

volume = {4},

issue = {8},

pages = {2862–2873},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Pedagogical Approach to Microcanonical Statistical Mechanics via Consistency with the Combined First and Second Law of Thermodynamics for a Nonideal Fluid},

author = {Govind Rajan, Ananth},

doi = {10.1021/acs.jchemed.4c00109},

year  = {2024},

date = {2024-04-30},

urldate = {2024-04-30},

journal = {Journal of Chemical Education},

volume = {101},

issue = {6},

pages = {2448–2457},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Materials Design: The Next Paradigm in Chemistry and Engineering},

author = {Arturo, Steven G. and Broadbelt, Linda J. and Dauenhauer, Paul. J and Govind Rajan, Ananth},

doi = {10.1021/acsengineeringau.4c00014},

year  = {2024},

date = {2024-04-23},

urldate = {2024-04-23},

journal = {ACS Engineering Au},

volume = {4},

issue = {3},

pages = {293–294},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = { Strongly Facet-Dependent Activity of Iron-Doped β-Nickel Oxyhydroxide for the Oxygen Evolution Reaction },

author = {Govind Rajan, Ananth and Martirez, John Mark P. and Carter, Emily A.},

doi = {10.1039/D4CP00315B},

year  = {2024},

date = {2024-04-12},

urldate = {2024-04-12},

journal = {Physical Chemistry Chemical Physics},

volume = {26},

pages = {14721-14733 },

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Predicting Quantum-Mechanical Partial Charges in Arbitrarily Long Boron Nitride Nanotubes to Accurately Simulate Nanoscale Water Transport},

author = {Kumar, Shiv and Govind Rajan, Ananth},

doi = {10.1021/acs.jctc.4c00080},

year  = {2024},

date = {2024-03-19},

urldate = {2024-03-19},

journal = {Journal of Chemical Theory and Computation},

volume = {20},

issue = {8},

pages = {3298–3307},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {From Molecular Precursors to MoS_{2} Monolayers: Nanoscale Mechanism of Organometallic Chemical Vapor Deposition},

author = {Ghorai, Sagar and Govind Rajan, Ananth},

doi = {10.1021/acs.chemmater.3c02675},

year  = {2024},

date = {2024-03-07},

urldate = {2024-03-07},

journal = {Chemistry of Materials},

volume = {36},

issue = {6},

pages = {2698–2710},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Unraveling Low Overpotential Pathways for Electrochemical CO_{2} Reduction to CH_{4} on Pure and Doped MoS_{2} Edges},

author = {Lal, Dhruv and Konnur, Tanmay and Verma, Anand Mohan and Shaneeth, M. and Govind Rajan, Ananth },

doi = {10.1021/acs.iecr.3c02171},

year  = {2023},

date = {2023-12-01},

urldate = {2023-12-01},

journal = {Industrial and Engineering Chemistry Research},

volume = {62},

issue = {49},

pages = { 21191–21207},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{seal2023,

title = { Incorporating Ion-Specific van der Waals and Soft Repulsive Interactions in the Poisson-Boltzmann Theory of Electrical Double Layers },

author = {Seal, Aniruddha and Tiwari, Utkarsh and Gupta, Ankur and Govind Rajan, Ananth},

url = {https://doi.org/10.1039/D3CP00745F},

doi = {10.1039/D3CP00745F},

year  = {2023},

date = {2023-07-06},

urldate = {2023-07-06},

journal = {Physical Chemistry Chemical Physics},

volume = {25},

pages = {21708-21722 },

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Discovering a Single-Atom Catalyst for CO_{2} Electroreduction to C_{1} Hydrocarbons: Thermodynamics and Kinetics on Aluminum-Doped Copper},

author = {John, Anwin and Verma, Anand Mohan and Shaneeth, M and Govind Rajan, Ananth},

url = {https://doi.org/10.1002/cctc.202300188},

doi = {10.1002/cctc.202300188},

year  = {2023},

date = {2023-05-24},

urldate = {2023-05-24},

journal = {ChemCatChem},

volume = {15},

number = {e202300188},

issue = {14},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{bhowmik2023,

title = {Role of Chemical Etching in the Nucleation of Nanopores in 2D MoS_{2}: Insights from First-Principles Calculations},

author = {Warner, Jamie H. and Bhowmik, Sayan and Govind Rajan, Ananth},

url = {https://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.2c08622},

doi = {10.1021/acs.jpcc.2c08622},

year  = {2023},

date = {2023-04-10},

urldate = {2023-04-10},

journal = {The Journal of Physical Chemistry C},

volume = {127},

issue = {14},

pages = {6873–6883},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{thomas2023,

title = {Enumerating Stable Nanopores in Graphene and their Geometrical Properties Using the Combinatorics of Hexagonal Lattices},

author = {Thomas, Sneha and Silmore, Kevin S. and Sharma, Piyush and Govind Rajan, Ananth},

url = {https://pubs.acs.org/doi/10.1021/acs.jcim.2c01306},

doi = {10.1021/acs.jcim.2c01306},

year  = {2023},

date = {2023-01-31},

urldate = {2023-01-31},

journal = {Journal of Chemical Information and Modeling},

volume = {63},

issue = {3},

pages = {870–881},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Discretized hexagonal boron nitride quantum emitters and their chemical interconversion},

author = {Kozawa, D. and Li, S. X. and Ichihara, T. and Govind Rajan, A. and Gong, X. and He, G. and Koman, V. B. and Zeng, Y. and Kuehne, M. and Silmore, K. S. and Parviz, D. and Liu, P. and Liu, A. T. and Faucher, S. and Yuan, Z. and Warner, J. and Blankschtein, D. and Strano, M. S. },

url = {https://iopscience.iop.org/article/10.1088/1361-6528/aca984/meta},

doi = {10.1088/1361-6528/aca984},

year  = {2023},

date = {2023-01-13},

urldate = {2023-01-13},

journal = {Nanotechnology},

volume = {34},

issue = {11},

pages = {115702},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ankit2022theoretical,

title = {Theoretical understanding of electrochemical phenomena in 2D electrode materials},

author = {Verma, Ankit Kumar and Verma, Anand Mohan and Govind Rajan, Ananth},

doi = {10.1016/j.coelec.2022.101116},

year  = {2022},

date = {2022-08-08},

urldate = {2022-08-08},

journal = {Current Opinion in Electrochemistry},

volume = {36},

pages = {101116},

abstract = {Two-dimensional (2D) electrode materials present opportunities to enhance the efficiencies of electrochemical processes involved in electrocatalytic reactors, batteries, and supercapacitors. In this review, we discuss the theoretical basis of classical and quantum confinement effects, including how they modulate the performance of 2D electrode materials, in the light of recent experimental advances in the area. In particular, we discuss ion transport in the interstitial channels of 2D layers with and without spacers, the mechanisms and the underlying theories of mass and electron transport, and the effect of step edges, defects, and dopants on the mechanism and kinetics of electron transport in 2D electrode materials. We identify several opportunities for future work involving first-principles calculations, molecular dynamics simulations, as well as the development of analytical theories. Overall, this article not only provides a brief theoretical overview of electrochemical phenomena in 2D electrode materials, but also details several knowledge gaps in the field.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Surface Roughness Explains the Observed Water Contact Angle and Slip Length on 2D Hexagonal Boron Nitride},

author = {Verma, Ashutosh Kumar and Govind Rajan, Ananth},

url = {https://doi.org/10.1021/acs.langmuir.2c00972},

doi = {10.1021/acs.langmuir.2c00972},

year  = {2022},

date = {2022-07-22},

urldate = {2022-07-22},

journal = {Langmuir},

volume = {38},

number = {30},

pages = {9210–9220},

abstract = {Hexagonal boron nitride (hBN) is a two-dimensional (2D) material that is currently being explored in a number of applications, such as atomically thin coatings, water desalination, and biological sensors. In many of these applications, the hBN surface comes into intimate contact with water. In this work, we investigate the wetting and frictional behavior of realistic 2D hBN surfaces with atomic-scale defects and roughness. We combine density functional theory calculations of the charge distribution inside hBN with free energy calculations using molecular dynamics simulations of the hBN–water interface. We find that the presence of surface roughness, but not that of vacancy defects, leads to remarkable agreement with the experimentally observed water contact angle of 66° on freshly synthesized, uncontaminated hBN. Not only that, the inclusion of surface roughness predicts with exceptional accuracy the experimental water slip length of ∼1 nm on hBN. Our results underscore the importance of considering realistic models of 2D materials with surface roughness while modeling nanomaterial–water interfaces in molecular simulations.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Tailoring Nanoporous Graphene via Machine Learning: Predicting Probabilities and Formation Times of Arbitrary Nanopore Shapes },

author = {Sheshanarayana, Rahul and Govind Rajan, Ananth},

url = {https://doi.org/10.1063/5.0089469},

doi = {10.1063/5.0089469},

year  = {2022},

date = {2022-04-26},

urldate = {2022-04-26},

journal = {The Journal of Chemical Physics},

volume = {156},

pages = {204703},

abstract = {Nanopores in graphene, a 2D material, are currently being explored for various applications, such as gas separation, water desalination,

and DNA sequencing. The shapes and sizes of nanopores play a major role in determining the performance of devices made out of graphene.

However, given an arbitrary nanopore shape, anticipating its creation probability and formation time is a challenging inverse problem, solving

which could help develop theoretical models for nanoporous graphene and guide experiments in tailoring pore sizes/shapes. In this work, we

develop a machine learning framework to predict these target variables, i.e., formation probabilities and times, based on data generated using

kinetic Monte Carlo simulations and chemical graph theory. Thereby, we enable the rapid quantification of the ease of formation of a given

nanopore shape in graphene via silicon-catalyzed electron-beam etching and provide an experimental handle to realize it, in practice. We use

structural features such as the number of carbon atoms removed, the number of edge atoms, the diameter of the nanopore, and its shape factor,

which can be readily extracted from the nanopore shape. We show that the trained models can accurately predict nanopore probabilities and

formation times with R2 values on the test set of 0.97 and 0.95, respectively. Not only that, we obtain physical insight into the working of

the model and discuss the role played by the various structural features in modulating nanopore formation. Overall, our work provides a

solid foundation for experimental studies to manipulate nanopore sizes/shapes and for theoretical studies to consider realistic structures of

nanopores in graphene.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Chemical Vapor Deposition of 2D Materials: A Review of Modeling, Simulation, and Machine Learning Studies},

author = {Bhowmik, Sayan and Govind Rajan, Ananth},

url = {https://doi.org/10.1016/j.isci.2022.103832},

doi = {10.1016/j.isci.2022.103832},

year  = {2022},

date = {2022-02-04},

urldate = {2022-02-04},

journal = {iScience},

volume = {25},

number = {3},

pages = {103832},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {How Grain Boundaries and Interfacial Electrostatic Interactions Modulate Water Desalination Via Nanoporous Hexagonal Boron Nitride},

author = {Sharma, Bharat Bhushan and Govind Rajan, Ananth },

url = {https://doi.org/10.1021/acs.jpcb.1c09287},

doi = {10.1021/acs.jpcb.1c09287},

year  = {2022},

date = {2022-02-03},

urldate = {2022-02-03},

journal = {The Journal of Physical Chemistry B},

volume = {126},

number = {6},

pages = {1284-1300},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{seal2021,

title = {Modulating Water Slip Using Atomic-Scale Defects: Friction on Realistic Hexagonal Boron Nitride Surfaces},

author = {Aniruddha Seal and Govind Rajan, Ananth},

doi = {10.1021/acs.nanolett.1c02208},

year  = {2021},

date = {2021-10-04},

urldate = {2021-10-04},

journal = {Nano Letters},

volume = {21},

number = {19},

pages = {8008-8016},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{govindrajan2021,

title = {Coupled Effects of Temperature, Pressure, and pH on Water Oxidation Thermodynamics and Kinetics},

author = {Govind Rajan, Ananth and Martirez, John Mark P. and Carter, Emily A. },

doi = {10.1021/acscatal.1c02428},

year  = {2021},

date = {2021-08-07},

urldate = {2021-08-07},

journal = {ACS Catalysis},

volume = {11},

number = {18},

pages = {11305–11319},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Yuan2021,

title = {Predicting Gas Separation through Graphene Nanopore Ensembles with Realistic Pore Size Distributions},

author = {Zhe Yuan and Govind Rajan, Ananth and Guangwei He and Rahul Prasanna Misra and Michael S. Strano and Daniel Blankschtein},

url = {https://doi.org/10.1021/acsnano.0c09420},

doi = {10.1021/acsnano.0c09420},

year  = {2021},

date = {2021-01-10},

urldate = {2021-01-10},

journal = {ACS Nano},

volume = {15},

number = {1},

pages = {1727-1740},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Gupta2020bb,

title = {Thermodynamics of Electrical Double Layers with Electrostatic Correlations},

author = {Ankur Gupta and Govind Rajan, Ananth and Emily A. Carter and Howard A. Stone},

url = {https://doi.org/10.1021/acs.jpcc.0c08554},

doi = {10.1021/acs.jpcc.0c08554},

year  = {2020},

date = {2020-12-01},

urldate = {2020-12-01},

journal = {The Journal of Physical Chemistry C},

volume = {124},

number = {49},

pages = {26830-26842},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{govindrajan2020_4,

title = {Microkinetic Model for pH- and Potential-Dependent Oxygen Evolution During Water Splitting on Fe-Doped β-NiOOH},

author = {Govind Rajan, Ananth and Emily A. Carter},

url = {https://pubs.rsc.org/en/content/articlelanding/2020/ee/d0ee02292f#!divAbstract},

doi = {10.1039/D0EE02292F},

year  = {2020},

date = {2020-10-14},

urldate = {2020-10-14},

journal = {Energy and Environmental Science},

volume = {13},

pages = {4962-4976},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{govindrajan2020_3,

title = {Discovering Competing Electrocatalytic Mechanisms and their Overpotentials: Automated Enumeration of Oxygen Evolution Pathways},

author = {Govind Rajan, Ananth and Emily A. Carter},

url = {https://doi.org/10.1021/acs.jpcc.0c08120},

doi = {10.1021/acs.jpcc.0c08120},

year  = {2020},

date = {2020-10-12},

urldate = {2020-10-12},

journal = {The Journal of Physical Chemistry C},

volume = {124},

number = {45},

pages = {24883-24898},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{gupta2020b,

title = {Ionic Layering and Overcharging in Electrical Double Layers in a Poisson-Boltzmann Model},

author = {Ankur Gupta and Govind Rajan, Ananth and Emily A. Carter and Howard A. Stone},

url = {https://doi.org/10.1103/PhysRevLett.125.188004},

doi = {10.1103/PhysRevLett.125.188004},

year  = {2020},

date = {2020-10-10},

urldate = {2020-10-10},

journal = {Physical Review Letters},

volume = {125},

number = {18},

pages = {188004},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{dong2020,

title = {A synthetic mimic of phosphodiesterase type 5 based on corona phase molecular recognition of single-walled carbon nanotubes},

author = {Juyao Dong and Michael A. Lee and Govind Rajan, Ananth and Imon Rahaman and Jessica H. Sun and Minkyung Park and Daniel P. Salem and and Michael S. Strano},

url = {https://doi.org/10.1073/pnas.1920352117},

doi = {10.1073/pnas.1920352117},

year  = {2020},

date = {2020-10-06},

urldate = {2020-10-06},

journal = {Proceedings of the National Academy of Sciences},

volume = {117},

number = {43},

pages = {26616-26625},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{govindrajan2020,

title = {Why do we use the materials and operating conditions we use for heterogeneous (photo)electrochemical water splitting?},

author = {Govind Rajan, Ananth and John Mark P. Martirez and Emily A. Carter},

url = {https://doi.org/10.1021/acscatal.0c01862},

doi = {10.1021/acscatal.0c01862},

year  = {2020},

date = {2020-08-10},

urldate = {2020-08-10},

journal = {ACS Catalysis},

volume = {10},

number = {19},

pages = {11177-11234},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{govind2020facet,

title = {Facet-Independent Oxygen Evolution Activity of Pure β-NiOOH: Different Chemistries Leading to Similar Overpotentials},

author = {Govind Rajan, Ananth and John Mark P Martirez and Emily A Carter},

doi = {10.1021/jacs.9b13708},

year  = {2020},

date = {2020-01-01},

urldate = {2020-01-01},

journal = {Journal of the American Chemical Society},

volume = {142},

number = {7},

pages = {3600--3612},

publisher = {American Chemical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{drahushuk2019fundamental,

title = {Fundamental Scaling Laws for the Direct-Write Chemical Vapor Deposition of Nanoscale Features: Modeling Mass Transport Around A Translating Nanonozzle},

author = {Lee W Drahushuk* and Govind Rajan, Ananth* and Michael S Strano},

doi = {10.1039/C8NR10366F},

year  = {2019},

date = {2019-01-01},

urldate = {2019-01-01},

journal = {Nanoscale},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{cardellini2019multi,

title = {Multi-scale approach for modeling stability, aggregation, and network formation of nanoparticles suspended in aqueous solutions},

author = {Annalisa Cardellini and Matteo Alberghini and Govind Rajan, Ananth and Rahul Prasanna Misra and Daniel Blankschtein and Pietro Asinari},

doi = {10.1039/C8NR08782B},

year  = {2019},

date = {2019-01-01},

urldate = {2019-01-01},

journal = {Nanoscale},

volume = {11},

number = {9},

pages = {3979--3992},

publisher = {Royal Society of Chemistry},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{govind2019addressing,

title = {Addressing the isomer cataloguing problem for nanopores in two-dimensional materials},

author = {Govind Rajan, Ananth and Kevin S Silmore and Jacob Swett and Alex W Robertson and Jamie H Warner and Daniel Blankschtein and Michael S Strano},

url = {http://web.mit.edu/spotlight/cataloging-graphene-defects/

http://news.mit.edu/2019/catalog-atom-vacancy-2-d-materials-0114 

},

doi = {10.1038/s41563-018-0258-3},

year  = {2019},

date = {2019-01-01},

urldate = {2019-01-01},

journal = {Nature materials},

volume = {18},

number = {2},

pages = {129},

publisher = {Nature Publishing Group},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{govind2019liquids,

title = {Liquids with Lower Wettability Can Exhibit Higher Friction on Hexagonal Boron Nitride: The Intriguing Role of Solid-Liquid Electrostatic Interactions},

author = {Govind Rajan, Ananth and Michael S Strano and Daniel Blankschtein},

doi = {10.1021/acs.nanolett.8b04335},

year  = {2019},

date = {2019-01-01},

urldate = {2019-01-01},

journal = {Nano letters},

volume = {19},

number = {3},

pages = {1539--1551},

publisher = {American Chemical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{arash2019large,

title = {Large-area synthesis of 2D MoO_{3-x} for enhanced optoelectronic applications},

author = {Aram Arash and Taimur Ahmed and Govind Rajan, Ananth and Sumeet Walia and Fahmida Rahman and Aishani Mazumder and Rajesh Ramanathan and Sharath Sriram and Madhu Bhaskaran and Edwin Mayes and others},

doi = {10.1088/2053-1583},

year  = {2019},

date = {2019-01-01},

urldate = {2019-01-01},

journal = {2D Materials},

volume = {6},

number = {3},

pages = {035031},

publisher = {IOP Publishing},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{faucher2019critical,

title = {Critical knowledge gaps in mass transport through single-digit nanopores: a review and perspective},

author = {Samuel Faucher and Narayana Aluru and Martin Z Bazant and Daniel Blankschtein and Alexandra H Brozena and John Cumings and J Pedro de Souza and Menachem Elimelech and Razi Epsztein and John T Fourkas and others},

doi = {10.1021/acs.jpcc.9b02178},

year  = {2019},

date = {2019-01-01},

urldate = {2019-01-01},

journal = {The Journal of Physical Chemistry C},

volume = {123},

number = {35},

pages = {21309--21326},

publisher = {American Chemical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{li2019low,

title = {Low-Temperature Growth of Carbon Nanotubes Catalyzed by Sodium-Based Ingredients},

author = {Richard Li and Erica F Antunes and Estelle Kalfon-Cohen and Akira Kudo and Luiz Acauan and Wei-Chang D Yang and Canhui Wang and Kehang Cui and Andrew H Liotta and Govind Rajan, Ananth and others},

doi = {10.1002/anie.201902516},

year  = {2019},

date = {2019-01-01},

urldate = {2019-01-01},

journal = {Angewandte Chemie International Edition},

volume = {58},

number = {27},

pages = {9204--9209},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{yuan2019analytical,

title = {Analytical Prediction of Gas Permeation through Graphene Nanopores of Varying Sizes: Understanding Transitions across Multiple Transport Regimes},

author = {Zhe Yuan and Rahul Prasanna Misra and Govind Rajan, Ananth and Michael S Strano and Daniel Blankschtein},

doi = {10.1021/acsnano.9b05779},

year  = {2019},

date = {2019-01-01},

urldate = {2019-01-01},

journal = {ACS nano},

volume = {13},

number = {10},

pages = {11809--11824},

publisher = {American Chemical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{kozawa2019observation,

title = {Observation and Spectral Assignment of a Family of Hexagonal Boron Nitride Lattice Defects},

author = {Daichi Kozawa* and Govind Rajan, Ananth* and Sylvia Xin Li and Takeo Ichihara and Volodymyr B Koman and Yuwen Zeng and Matthias Kuehne and Satish Kumar Iyemperumal and Kevin S Silmore and Dorsa Parviz and others},

url = {https://arxiv.org/abs/1909.11738},

year  = {2019},

date = {2019-01-01},

urldate = {2019-01-01},

journal = {arXiv preprint arXiv:1909.11738},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{wang2019reversible,

title = {Reversible polycondensation-termination growth of covalent-organic-framework spheres, fibers, and films},

author = {Song Wang and Ziyang Zhang and Haomiao Zhang and Govind Rajan, Ananth and Nan Xu and Yuhao Yang and Yuwen Zeng and Pingwei Liu and Xiaohu Zhang and Qiying Mao and others},

doi = {10.1016/j.matt.2019.08.019},

year  = {2019},

date = {2019-01-01},

urldate = {2019-01-01},

journal = {Matter},

volume = {1},

number = {6},

pages = {1592--1605},

publisher = {Cell Press},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{govind2018ab,

title = {Ab initio molecular dynamics and lattice dynamics-based force field for modeling hexagonal boron nitride in mechanical and interfacial applications},

author = {Govind Rajan, Ananth and Michael S Strano and Daniel Blankschtein},

doi = {10.1021/acs.jpclett.7b03443},

year  = {2018},

date = {2018-01-01},

urldate = {2018-01-01},

journal = {The Journal of Physical Chemistry Letters},

volume = {9},

number = {7},

pages = {1584--1591},

publisher = {American Chemical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{dong2018synthetic,

title = {A Synthetic Mimic of Inhibitor Binding in Phosphodiesterase Type 5 based on Corona Phase Molecular Recognition of Single Walled Carbon Nanotubes},

author = {Juyao Dong and Michael Lee and Imon Rahaman and Jessica Sun and Govind Rajan, Ananth and Daniel Salem and Michael Strano},

url = {https://chemrxiv.org/articles/A_Synthetic_Mimic_of_Inhibitor_Binding_in_Phosphodiesterase_Type_5_based_on_Corona_Phase_Molecular_Recognition_of_Single_Walled_Carbon_Nanotubes/7271288/1},

year  = {2018},

date = {2018-01-01},

urldate = {2018-01-01},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{lin2017understanding,

title = {Understanding the colloidal dispersion stability of 1D and 2D materials: perspectives from molecular simulations and theoretical modeling},

author = {Shangchao Lin* and Chih-Jen Shih* and Vishnu Sresht* and Govind Rajan, Ananth* and Michael S Strano and Daniel Blankschtein},

doi = {10.1016/j.cis.2016.07.007},

year  = {2017},

date = {2017-01-01},

urldate = {2017-01-01},

journal = {Advances in colloid and interface science},

volume = {244},

pages = {36--53},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{sresht2017quantitative,

title = {Quantitative Modeling of MoS_{2}-Solvent Interfaces: Predicting Contact Angles and Exfoliation Performance Using Molecular Dynamics},

author = {Vishnu Sresht* and Govind Rajan, Ananth* and Emilie Bordes and Michael S Strano and Agilio A H Padua and D Blankschtein},

doi = {10.1021/acs.jpcc.7b00484},

year  = {2017},

date = {2017-01-01},

urldate = {2017-01-01},

journal = {The Journal of Physical Chemistry C},

volume = {121},

number = {16},

pages = {9022--9031},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{agrawal2017fabrication,

title = {Fabrication, pressure testing, and nanopore formation of single-layer graphene membranes},

author = {Kumar Varoon Agrawal and Jesse D Benck and Zhe Yuan and Rahul Prasanna Misra and Govind Rajan, Ananth and Yannick Eatmon and Suneet Kale and Ximo S Chu and Duo O Li and Chuncheng Gong and others},

doi = {10.1021/acs.jpcc.7b01796},

year  = {2017},

date = {2017-01-01},

urldate = {2017-01-01},

journal = {The Journal of Physical Chemistry C},

volume = {121},

number = {26},

pages = {14312--14321},

publisher = {American Chemical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{kaplan2017current,

title = {Current and future directions in electron transfer chemistry of graphene},

author = {Amir Kaplan and Zhe Yuan and Jesse D Benck and Govind Rajan, Ananth and Ximo S Chu and Qing Hua Wang and Michael S Strano},

doi = {10.1039/C7CS00181A},

year  = {2017},

date = {2017-01-01},

urldate = {2017-01-01},

journal = {Chemical Society Reviews},

volume = {46},

number = {15},

pages = {4530--4571},

publisher = {Royal Society of Chemistry},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{yuan2017mechanism,

title = {Mechanism and Prediction of Gas Permeation through Sub-Nanometer Graphene Pores: Comparison of Theory and Simulation},

author = {Z Yuan and Govind Rajan, Ananth and R P Misra and L W Drahushuk and K V Agrawal and M S Strano and D Blankschtein},

doi = {10.1021/acsnano.7b02523},

year  = {2017},

date = {2017-01-01},

urldate = {2017-01-01},

journal = {ACS Nano},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{govind2016dominance,

title = {Dominance of dispersion interactions and entropy over electrostatics in determining the wettability and friction of two-dimensional MoS_{2} surfaces},

author = {Govind Rajan, Ananth and Vishnu Sresht and Agilio AH Pádua and Michael S Strano and Daniel Blankschtein},

doi = {10.1021/acsnano.6b04276},

year  = {2016},

date = {2016-01-01},

urldate = {2016-01-01},

journal = {ACS nano},

volume = {10},

number = {10},

pages = {9145--9155},

publisher = {American Chemical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ulissi2016persistently,

title = {Persistently auxetic materials: Engineering the poisson ratio of 2D Self-Avoiding membranes under conditions of Non-Zero Anisotropic Strain},

author = {Zachary W Ulissi and Govind Rajan, Ananth and Michael S Strano},

doi = {10.1021/acsnano.6b02512},

year  = {2016},

date = {2016-01-01},

urldate = {2016-01-01},

journal = {ACS nano},

volume = {10},

number = {8},

pages = {7542--7549},

publisher = {American Chemical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}