Indranil Rudra
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View article: Impact of Nitrogen Atom Clusters and Vacancy Defects on Graphene: A Molecular Dynamics Investigation
Impact of Nitrogen Atom Clusters and Vacancy Defects on Graphene: A Molecular Dynamics Investigation Open
Graphene's exceptional mechanical properties are crucial for its integration into advanced technological applications. However, real-world synthesis and functionalization processes introduce structural modifications that can compromise its…
View article: Controlling and Optimizing Photoinduced Charge Transfer across Ultrathin Silica Separation Membrane with Embedded Molecular Wires for Artificial Photosynthesis
Controlling and Optimizing Photoinduced Charge Transfer across Ultrathin Silica Separation Membrane with Embedded Molecular Wires for Artificial Photosynthesis Open
Ultrathin amorphous silica membranes with embedded organic molecular wires (oligo(p-phenylenevinylene), three aryl units) provide chemical separation of incompatible catalytic environments of CO2 reduction and H2
View article: Equation of State of Fluid Methane from First Principles with Machine Learning Potentials
Equation of State of Fluid Methane from First Principles with Machine Learning Potentials Open
The predictive simulation of molecular liquids requires potential energy surface (PES) models that are not only accurate but also computationally efficient enough to handle the large systems and long time scales required for reliable predi…