Publications

2024

Govind Rajan, Ananth

Pedagogical Approach to Microcanonical Statistical Mechanics via Consistency with the Combined First and Second Law of Thermodynamics for a Nonideal Fluid Journal Article

In: Journal of Chemical Education, vol. In Press, 2024.

Arturo, Steven G.; Broadbelt, Linda J.; Dauenhauer, Paul. J; Govind Rajan, Ananth

Materials Design: The Next Paradigm in Chemistry and Engineering Journal Article

In: ACS Engineering Au, 2024.

Links

Govind Rajan, Ananth; Martirez, John Mark P.; Carter, Emily A.

Strongly Facet-Dependent Activity of Iron-Doped β-Nickel Oxyhydroxide for the Oxygen Evolution Reaction Journal Article

In: Physical Chemistry Chemical Physics, vol. In Press, 2024.

Links

Kumar, Shiv; Govind Rajan, Ananth

Predicting Quantum-Mechanical Partial Charges in Arbitrarily Long Boron Nitride Nanotubes to Accurately Simulate Nanoscale Water Transport Journal Article

In: Journal of Chemical Theory and Computation, vol. In Press, 2024.

Links

Ghorai, Sagar; Govind Rajan, Ananth

From Molecular Precursors to MoS2 Monolayers: Nanoscale Mechanism of Organometallic Chemical Vapor Deposition Journal Article

In: Chemistry of Materials, vol. 36, iss. 6, pp. 2698–2710, 2024.

Links

2023

Lal, Dhruv; Konnur, Tanmay; Verma, Anand Mohan; Shaneeth, M.; Govind Rajan, Ananth

Unraveling Low Overpotential Pathways for Electrochemical CO2 Reduction to CH4 on Pure and Doped MoS2 Edges Journal Article

In: Industrial and Engineering Chemistry Research, vol. 62, iss. 49, pp. 21191–21207, 2023.

Links

Seal, Aniruddha; Tiwari, Utkarsh; Gupta, Ankur; Govind Rajan, Ananth

Incorporating Ion-Specific van der Waals and Soft Repulsive Interactions in the Poisson-Boltzmann Theory of Electrical Double Layers Journal Article

In: Physical Chemistry Chemical Physics, vol. 25, pp. 21708-21722 , 2023.

Links

John, Anwin; Verma, Anand Mohan; Shaneeth, M; Govind Rajan, Ananth

Discovering a Single-Atom Catalyst for CO2 Electroreduction to C1 Hydrocarbons: Thermodynamics and Kinetics on Aluminum-Doped Copper Journal Article

In: ChemCatChem, vol. 15, iss. 14, no. e202300188, 2023.

Links

Warner, Jamie H.; Bhowmik, Sayan; Govind Rajan, Ananth

Role of Chemical Etching in the Nucleation of Nanopores in 2D MoS2: Insights from First-Principles Calculations Journal Article

In: The Journal of Physical Chemistry C, vol. 127, iss. 14, pp. 6873–6883, 2023.

Links

Thomas, Sneha; Silmore, Kevin S.; Sharma, Piyush; Govind Rajan, Ananth

Enumerating Stable Nanopores in Graphene and their Geometrical Properties Using the Combinatorics of Hexagonal Lattices Journal Article

In: Journal of Chemical Information and Modeling, vol. 63, iss. 3, pp. 870–881, 2023.

Links

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

Discretized hexagonal boron nitride quantum emitters and their chemical interconversion Journal Article

In: Nanotechnology, vol. 34, iss. 11, pp. 115702, 2023.

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2022

Verma, Ankit Kumar; Verma, Anand Mohan; Govind Rajan, Ananth

Theoretical understanding of electrochemical phenomena in 2D electrode materials Journal Article

In: Current Opinion in Electrochemistry, vol. 36, pp. 101116, 2022.

Abstract | Links

Verma, Ashutosh Kumar; Govind Rajan, Ananth

Surface Roughness Explains the Observed Water Contact Angle and Slip Length on 2D Hexagonal Boron Nitride Journal Article

In: Langmuir, vol. 38, no. 30, pp. 9210–9220, 2022.

Abstract | Links

Sheshanarayana, Rahul; Govind Rajan, Ananth

Tailoring Nanoporous Graphene via Machine Learning: Predicting Probabilities and Formation Times of Arbitrary Nanopore Shapes Journal Article

In: The Journal of Chemical Physics, vol. 156, pp. 204703, 2022.

Abstract | Links

Bhowmik, Sayan; Govind Rajan, Ananth

Chemical Vapor Deposition of 2D Materials: A Review of Modeling, Simulation, and Machine Learning Studies Journal Article

In: iScience, vol. 25, no. 3, pp. 103832, 2022.

Links

Sharma, Bharat Bhushan; Govind Rajan, Ananth

How Grain Boundaries and Interfacial Electrostatic Interactions Modulate Water Desalination Via Nanoporous Hexagonal Boron Nitride Journal Article

In: The Journal of Physical Chemistry B, vol. 126, no. 6, pp. 1284-1300, 2022.

Links

2021

Seal, Aniruddha; Govind Rajan, Ananth

Modulating Water Slip Using Atomic-Scale Defects: Friction on Realistic Hexagonal Boron Nitride Surfaces Journal Article

In: Nano Letters, vol. 21, no. 19, pp. 8008-8016, 2021.

Links

Govind Rajan, Ananth; Martirez, John Mark P.; Carter, Emily A.

Coupled Effects of Temperature, Pressure, and pH on Water Oxidation Thermodynamics and Kinetics Journal Article

In: ACS Catalysis, vol. 11, no. 18, pp. 11305–11319, 2021.

Links

Yuan, Zhe; Govind Rajan, Ananth; He, Guangwei; Misra, Rahul Prasanna; Strano, Michael S.; Blankschtein, Daniel

Predicting Gas Separation through Graphene Nanopore Ensembles with Realistic Pore Size Distributions Journal Article

In: ACS Nano, vol. 15, no. 1, pp. 1727-1740, 2021.

Links

2020

Gupta, Ankur; Govind Rajan, Ananth; Carter, Emily A.; Stone, Howard A.

Thermodynamics of Electrical Double Layers with Electrostatic Correlations Journal Article

In: The Journal of Physical Chemistry C, vol. 124, no. 49, pp. 26830-26842, 2020.

Links

Govind Rajan, Ananth; Carter, Emily A.

Microkinetic Model for pH- and Potential-Dependent Oxygen Evolution During Water Splitting on Fe-Doped β-NiOOH Journal Article

In: Energy and Environmental Science, vol. 13, pp. 4962-4976, 2020.

Links

Govind Rajan, Ananth; Carter, Emily A.

Discovering Competing Electrocatalytic Mechanisms and their Overpotentials: Automated Enumeration of Oxygen Evolution Pathways Journal Article

In: The Journal of Physical Chemistry C, vol. 124, no. 45, pp. 24883-24898, 2020.

Links

Gupta, Ankur; Govind Rajan, Ananth; Carter, Emily A.; Stone, Howard A.

Ionic Layering and Overcharging in Electrical Double Layers in a Poisson-Boltzmann Model Journal Article

In: Physical Review Letters, vol. 125, no. 18, pp. 188004, 2020.

Links

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

A synthetic mimic of phosphodiesterase type 5 based on corona phase molecular recognition of single-walled carbon nanotubes Journal Article

In: Proceedings of the National Academy of Sciences, vol. 117, no. 43, pp. 26616-26625, 2020.

Links

Govind Rajan, Ananth; Martirez, John Mark P.; Carter, Emily A.

Why do we use the materials and operating conditions we use for heterogeneous (photo)electrochemical water splitting? Journal Article

In: ACS Catalysis, vol. 10, no. 19, pp. 11177-11234, 2020.

Links

Govind Rajan, Ananth; Martirez, John Mark P; Carter, Emily A

Facet-Independent Oxygen Evolution Activity of Pure β-NiOOH: Different Chemistries Leading to Similar Overpotentials Journal Article

In: Journal of the American Chemical Society, vol. 142, no. 7, pp. 3600–3612, 2020.

Links

2019

Drahushuk*, Lee W; Govind Rajan, Ananth*; Strano, Michael S

Fundamental Scaling Laws for the Direct-Write Chemical Vapor Deposition of Nanoscale Features: Modeling Mass Transport Around A Translating Nanonozzle Journal Article

In: Nanoscale, 2019.

Links

Cardellini, Annalisa; Alberghini, Matteo; Govind Rajan, Ananth; Misra, Rahul Prasanna; Blankschtein, Daniel; Asinari, Pietro

Multi-scale approach for modeling stability, aggregation, and network formation of nanoparticles suspended in aqueous solutions Journal Article

In: Nanoscale, vol. 11, no. 9, pp. 3979–3992, 2019.

Links

Govind Rajan, Ananth; Silmore, Kevin S; Swett, Jacob; Robertson, Alex W; Warner, Jamie H; Blankschtein, Daniel; Strano, Michael S

Addressing the isomer cataloguing problem for nanopores in two-dimensional materials Journal Article

In: Nature materials, vol. 18, no. 2, pp. 129, 2019.

Links

Govind Rajan, Ananth; Strano, Michael S; Blankschtein, Daniel

Liquids with Lower Wettability Can Exhibit Higher Friction on Hexagonal Boron Nitride: The Intriguing Role of Solid-Liquid Electrostatic Interactions Journal Article

In: Nano letters, vol. 19, no. 3, pp. 1539–1551, 2019.

Links

Arash, Aram; Ahmed, Taimur; Govind Rajan, Ananth; Walia, Sumeet; Rahman, Fahmida; Mazumder, Aishani; Ramanathan, Rajesh; Sriram, Sharath; Bhaskaran, Madhu; Mayes, Edwin; others,

Large-area synthesis of 2D MoO3-x for enhanced optoelectronic applications Journal Article

In: 2D Materials, vol. 6, no. 3, pp. 035031, 2019.

Links

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

Critical knowledge gaps in mass transport through single-digit nanopores: a review and perspective Journal Article

In: The Journal of Physical Chemistry C, vol. 123, no. 35, pp. 21309–21326, 2019.

Links

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

Low-Temperature Growth of Carbon Nanotubes Catalyzed by Sodium-Based Ingredients Journal Article

In: Angewandte Chemie International Edition, vol. 58, no. 27, pp. 9204–9209, 2019.

Links

Govind Rajan, Ananth

Atomistic modeling and simulations of 2D materials: chemical vapor deposition, nanoporous defects, force-field development, wetting, and friction PhD Thesis

Massachusetts Institute of Technology, 2019.

Links

Yuan, Zhe; Misra, Rahul Prasanna; Govind Rajan, Ananth; Strano, Michael S; Blankschtein, Daniel

Analytical Prediction of Gas Permeation through Graphene Nanopores of Varying Sizes: Understanding Transitions across Multiple Transport Regimes Journal Article

In: ACS nano, vol. 13, no. 10, pp. 11809–11824, 2019.

Links

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

Observation and Spectral Assignment of a Family of Hexagonal Boron Nitride Lattice Defects Journal Article

In: arXiv preprint arXiv:1909.11738, 2019.

Links

Wang, Song; Zhang, Ziyang; Zhang, Haomiao; Govind Rajan, Ananth; Xu, Nan; Yang, Yuhao; Zeng, Yuwen; Liu, Pingwei; Zhang, Xiaohu; Mao, Qiying; others,

Reversible polycondensation-termination growth of covalent-organic-framework spheres, fibers, and films Journal Article

In: Matter, vol. 1, no. 6, pp. 1592–1605, 2019.

Links

2018

Govind Rajan, Ananth; Strano, Michael S; Blankschtein, Daniel

Ab initio molecular dynamics and lattice dynamics-based force field for modeling hexagonal boron nitride in mechanical and interfacial applications Journal Article

In: The Journal of Physical Chemistry Letters, vol. 9, no. 7, pp. 1584–1591, 2018.

Links

Dong, Juyao; Lee, Michael; Rahaman, Imon; Sun, Jessica; Govind Rajan, Ananth; Salem, Daniel; Strano, Michael

A Synthetic Mimic of Inhibitor Binding in Phosphodiesterase Type 5 based on Corona Phase Molecular Recognition of Single Walled Carbon Nanotubes Journal Article

In: 2018.

Links

2017

Lin*, Shangchao; Shih*, Chih-Jen; Sresht*, Vishnu; Govind Rajan, Ananth*; Strano, Michael S; Blankschtein, Daniel

Understanding the colloidal dispersion stability of 1D and 2D materials: perspectives from molecular simulations and theoretical modeling Journal Article

In: Advances in colloid and interface science, vol. 244, pp. 36–53, 2017.

Links

Sresht*, Vishnu; Govind Rajan, Ananth*; Bordes, Emilie; Strano, Michael S; Padua, Agilio A H; Blankschtein, D

Quantitative Modeling of MoS2-Solvent Interfaces: Predicting Contact Angles and Exfoliation Performance Using Molecular Dynamics Journal Article

In: The Journal of Physical Chemistry C, vol. 121, no. 16, pp. 9022–9031, 2017.

Links

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

Fabrication, pressure testing, and nanopore formation of single-layer graphene membranes Journal Article

In: The Journal of Physical Chemistry C, vol. 121, no. 26, pp. 14312–14321, 2017.

Links

Kaplan, Amir; Yuan, Zhe; Benck, Jesse D; Govind Rajan, Ananth; Chu, Ximo S; Wang, Qing Hua; Strano, Michael S

Current and future directions in electron transfer chemistry of graphene Journal Article

In: Chemical Society Reviews, vol. 46, no. 15, pp. 4530–4571, 2017.

Links

Yuan, Z; Govind Rajan, Ananth; Misra, R P; Drahushuk, L W; Agrawal, K V; Strano, M S; Blankschtein, D

Mechanism and Prediction of Gas Permeation through Sub-Nanometer Graphene Pores: Comparison of Theory and Simulation Journal Article

In: ACS Nano, 2017.

Links

2016

Govind Rajan, Ananth; Sresht, Vishnu; Pádua, Agilio AH; Strano, Michael S; Blankschtein, Daniel

Dominance of dispersion interactions and entropy over electrostatics in determining the wettability and friction of two-dimensional MoS2 surfaces Journal Article

In: ACS nano, vol. 10, no. 10, pp. 9145–9155, 2016.

Links

Ulissi, Zachary W; Govind Rajan, Ananth; Strano, Michael S

Persistently auxetic materials: Engineering the poisson ratio of 2D Self-Avoiding membranes under conditions of Non-Zero Anisotropic Strain Journal Article

In: ACS nano, vol. 10, no. 8, pp. 7542–7549, 2016.

Links

Govind Rajan, Ananth; Warner, Jamie H; Blankschtein, Daniel; Strano, Michael S

Generalized mechanistic model for the chemical vapor deposition of 2D transition metal dichalcogenide monolayers Journal Article

In: ACS nano, vol. 10, no. 4, pp. 4330–4344, 2016.

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2015

Son, Youngwoo; Wang, Qing Hua; Paulson, Joel A; Shih, Chih-Jen; Govind Rajan, Ananth; Tvrdy, Kevin; Kim, Sojin; Alfeeli, Bassam; Braatz, Richard D; Strano, Michael S

Layer number dependence of MoS2 photoconductivity using photocurrent spectral atomic force microscopic imaging Journal Article

In: ACS nano, vol. 9, no. 3, pp. 2843–2855, 2015.

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