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Sharma, P and Thomas, S and Nair, M and Govind Rajan, A (2024) Machine Learnable Language for the Chemical Space of Nanopores Enables Structure-Property Relationships in Nanoporous 2D Materials. In: Journal of the American Chemical Society, 146 (44). pp. 30126-30138.
Paliwal, S and Li, W and Liu, P and Govind Rajan, A (2024) Generalized Model for Inhibitor-Modulated 2D Polymer Growth to Understand the Controlled Synthesis of Covalent Organic Frameworks. In: JACS Au .
Govind Rajan, A (2024) Pedagogical Approach to Microcanonical Statistical Mechanics via Consistency with the Combined First and Second Law of Thermodynamics for a Nonideal Fluid. In: Journal of Chemical Education .
Kumar, S and Govind Rajan, A (2024) Predicting Quantum-Mechanical Partial Charges in Arbitrarily Long Boron Nitride Nanotubes to Accurately Simulate Nanoscale Water Transport. In: Journal of Chemical Theory and Computation .
Govind Rajan, A (2024) Resolving the Debate between Boltzmann and Gibbs Entropy: Relative Energy Window Eliminates Thermodynamic Inconsistencies and Allows Negative Absolute Temperatures. In: Journal of Physical Chemistry Letters . pp. 9263-9271.
Govind Rajan, A and Martirez, JMP and Carter, EA (2024) Strongly facet-dependent activity of iron-doped β-nickel oxyhydroxide for the oxygen evolution reaction. In: Physical Chemistry Chemical Physics .
Seal, A and Tiwari, U and Gupta, A and Govind Rajan, A (2023) Incorporating ion-specific van der Waals and soft repulsive interactions in the Poisson-Boltzmann theory of electrical double layers. In: Physical Chemistry Chemical Physics, 25 (32). pp. 21708-21722.
John, A and Verma, AM and Shaneeth, M and Govind Rajan, A (2023) Discovering a Single-Atom Catalyst for CO2 Electroreduction to C1 Hydrocarbons: Thermodynamics and Kinetics on Aluminum-Doped Copper. In: ChemCatChem .
Verma, AK and Verma, AM and Govind Rajan, A (2022) Theoretical understanding of electrochemical phenomena in 2D electrode materials. In: Current Opinion in Electrochemistry, 36 .
Kumar Verma, A and Govind Rajan, A (2022) Surface Roughness Explains the Observed Water Contact Angle and Slip Length on 2D Hexagonal Boron Nitride. In: Langmuir : the ACS journal of surfaces and colloids, 38 (30). pp. 9210-9220.
Sheshanarayana, R and Govind Rajan, A (2022) Tailoring nanoporous graphene via machine learning: Predicting probabilities and formation times of arbitrary nanopore shapes. In: Journal of Chemical Physics, 156 (20).
Bhowmik, S and Warner, JH and Govind Rajan, A (2022) Role of Chemical Etching in the Nucleation of Nanopores in 2D MoS2: Insights from First-Principles Calculations. In: Journal of Physical Chemistry C .
Sharma, BB and Govind Rajan, A (2022) How Grain Boundaries and Interfacial Electrostatic Interactions Modulate Water Desalination via Nanoporous Hexagonal Boron Nitride. In: Journal of Physical Chemistry B, 126 (6). pp. 1284-1300.
Thomas, S and Silmore, KS and Sharma, P and Govind Rajan, A (2022) Enumerating Stable Nanopores in Graphene and Their Geometrical Properties Using the Combinatorics of Hexagonal Lattices. In: Journal of Chemical Information and Modeling .
Bhowmik, S and Govind Rajan, A (2022) Chemical vapor deposition of 2D materials: A review of modeling, simulation, and machine learning studies. In: iScience, 25 (3).
Govind Rajan, A and Martirez, JMP and Carter, EA (2021) Coupled Effects of Temperature, Pressure, and pH on Water Oxidation Thermodynamics and Kinetics. In: ACS Catalysis . pp. 11305-11319.
Seal, A and Govind Rajan, A (2021) Modulating Water Slip Using Atomic-Scale Defects: Friction on Realistic Hexagonal Boron Nitride Surfaces. In: Nano Letters, 21 (19). 8008 -8016.
Yuan, Z and Govind Rajan, A and He, G and Misra, RP and Strano, MS and Blankschtein, D (2021) Predicting Gas Separation through Graphene Nanopore Ensembles with Realistic Pore Size Distributions. In: ACS Nano .
Gupta, A and Govind Rajan, A and Carter, EA and Stone, HA (2020) Thermodynamics of Electrical Double Layers with Electrostatic Correlations. In: Journal of Physical Chemistry C . (In Press)
Gupta, A and Govind Rajan, A and Carter, EA and Stone, HA (2020) Ionic Layering and Overcharging in Electrical Double Layers in a Poisson-Boltzmann Model. In: Physical Review Letters, 125 (18).
