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Bharath Raghavan
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H2/CH4 Gas Separation by Variation in Pore Geometry of Nanoporous Graphene
B Raghavan, T Gupta
The Journal of Physical Chemistry C 121 (3), 1904-1909, 2017
452017
Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations
B Raghavan, M Paulikat, K Ahmad, L Callea, A Rizzi, E Ippoliti, ...
Journal of Chemical Information and Modeling 63 (12), 3647-3658, 2023
102023
MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations
B Raghavan, FK Schackert, A Levy, SK Johnson, E Ippoliti, D Mandelli, ...
Journal of Chemical Information and Modeling 63 (5), 1406-1412, 2023
42023
Role of pore geometry in gas separation using nanoporous graphene–A study in contrast between equilibrium and non-equilibrium cases
R Arjun, B Raghavan, T Gupta
Chemical Physics Letters 760, 137971, 2020
32020
H2/CH4 gas separation using graphene drilled with elliptical pores
B Raghavan, T Gupta
Materials Today: Proceedings 5 (10), 20972-20976, 2018
32018
MiMiC: A High-Performance Framework for Multiscale Molecular Dynamics Simulations
A Antalík, A Levy, S Kvedaravičiūtė, SK Johnson, D Carrasco-Busturia, ...
arXiv preprint arXiv:2403.19035, 2024
2024
Supporting Information: Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations
B Raghavan, M Paulikat, K Ahmad, L Callea, A Rizzi, E Ippoliti, ...
Supporting Information: MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations
B Raghavan, FK Schackert, A Levy, SK Johnson, E Ippoliti, D Mandelli, ...
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