publications

2025

1. 

   Modeling structural flexibility in 3D carbon models: A hybrid MC/MD approach to adsorption-induced deformation

   Nicholas J. Corrente, Shivam Parashar, Raleigh Gough, Elizabeth L. Hinks, Peter I. Ravikovitch, and Alexander V. Neimark

   Carbon, 2025

   Bib HTML

   @article{flexible_carbon,
     title = {Modeling structural flexibility in 3D carbon models: A hybrid MC/MD approach to adsorption-induced deformation},
     journal = {Carbon},
     volume = {238},
     pages = {120160},
     year = {2025},
     issn = {0008-6223},
     doi = {https://doi.org/10.1016/j.carbon.2025.120160},
     author = {Corrente, Nicholas J. and Parashar, Shivam and Gough, Raleigh and Hinks, Elizabeth L. and Ravikovitch, Peter I. and Neimark, Alexander V.}
   }

2. 

   Unveiling non-monotonic deformation of flexible MOFs during gas adsorption: From contraction and softening to expansion and hardening

   Shivam Parashar, Nicholas J. Corrente, and Alexander V. Neimark

   Journal of Colloid And Interface Science, 2025

   Bib HTML

   @article{flexible_irmof-1,
     title = {Unveiling non-monotonic deformation of flexible MOFs 
     during gas adsorption: From contraction and softening to expansion and hardening},
     author = {Parashar, Shivam and Corrente, Nicholas J. and Neimark, Alexander V.},
     journal = {Journal of Colloid And Interface Science},
     year = {2025},
     doi = {10.1016/j.jcis.2025.01.228},
   }

2024

1. 

   Understanding the Origins of Reversible and Hysteretic Pathways of Adsorption Phase Transitions in Metal-Organic Frameworks

   Shivam Parashar, and Alexander V. Neimark

   Journal of Colloid And Interface Science, 2024

   Bib HTML

   @article{gaugecell,
     title = {Understanding the Origins of Reversible and Hysteretic Pathways of Adsorption Phase Transitions in Metal-Organic Frameworks},
     author = {Parashar, Shivam and Neimark, Alexander V.},
     journal = {Journal of Colloid And Interface Science},
     year = {2024},
     doi = {10.1016/j.jcis.2024.06.083},
   }

2. 

   Pore Structure Compartmentalization for Advanced Characterization of Metal-Organic Framework Materials

   Shivam Parashar, and Alexander V. Neimark

   Journal of Chemical Information and Modeling, 2024

   Bib HTML

   @article{compartmentalization,
     title = {Pore Structure Compartmentalization for Advanced Characterization of Metal-Organic Framework Materials},
     author = {Parashar, Shivam and Neimark, Alexander V.},
     journal = {Journal of Chemical Information and Modeling},
     year = {2024},
     doi = {10.1021/acs.jcim.3c01872},
   }

2023

1. 

   Effect of aspect ratio of ellipsoidal particles on segregation of a binary mixture in a rotating drum

   Sunil Kumar, Salma Khatoon, Shivam Parashar, Praveen Dubey, Jeetram Yogi, and Anshu Anand

   Powder Technology, 2023

   Bib HTML

   @article{KUMAR2023118682,
     title = {Effect of aspect ratio of ellipsoidal particles on segregation of a binary mixture in a rotating drum},
     journal = {Powder Technology},
     pages = {118682},
     year = {2023},
     issn = {0032-5910},
     doi = {10.1016/j.powtec.2023.118682},
     url = {https://www.sciencedirect.com/science/article/pii/S0032591023004667},
     author = {Kumar, Sunil and Khatoon, Salma and Parashar, Shivam and Dubey, Praveen and Yogi, Jeetram and Anand, Anshu},
     keywords = {Mixing, Segregation, DEM, Aspect ratio, Ellipsoids, Rotating drum},
   }

2022

1. 

   Molecular Modeling and Adsorption Characterization of Micro-Mesoporous Kerogen Nanostructures

   Shivam Parashar, Peter I. Ravikovitch, and Alexander V. Neimark

   Energy & Fuels, 2022

   Bib HTML

   @article{doi:10.1021/acs.energyfuels.2c02876,
     author = {Parashar, Shivam and Ravikovitch, Peter I. and Neimark, Alexander V.},
     title = {Molecular Modeling and Adsorption Characterization of Micro-Mesoporous Kerogen Nanostructures},
     journal = {Energy \& Fuels},
     volume = {36},
     number = {21},
     pages = {13037-13049},
     year = {2022},
     doi = {10.1021/acs.energyfuels.2c02876},
     url = {https://doi.org/10.1021/acs.energyfuels.2c02876},
   }

2021

1. 

   Monte Carlo Simulations of Nanopore Compartmentalization Yield Fingerprint Adsorption Isotherms as a Rationale for Advanced Structure Characterization of Metal–Organic Frameworks

   Shivam Parashar, Qing Zhu, Silvio Dantas, and Alexander V. Neimark

   ACS Applied Nano Materials, 2021

   Bib HTML

   @article{doi:10.1021/acsanm.1c00937,
     author = {Parashar, Shivam and Zhu, Qing and Dantas, Silvio and Neimark, Alexander V.},
     title = {Monte Carlo Simulations of Nanopore Compartmentalization Yield Fingerprint Adsorption Isotherms as a Rationale for Advanced Structure Characterization of Metal–Organic Frameworks},
     journal = {ACS Applied Nano Materials},
     volume = {4},
     number = {5},
     pages = {5531-5540},
     year = {2021},
     doi = {10.1021/acsanm.1c00937},
     url = {https://doi.org/10.1021/acsanm.1c00937},
   }

2020

1. 

   Trends in pKa Values for polyprotic carboxylic acids

   Shivam Parashar, and Prateek Kumar Jha

   Chemical Physics arXiv, 2020

   Bib HTML

   @article{pka_acrylic_acid,
     title = {Trends in pKa Values for polyprotic carboxylic acids},
     author = {Parashar, Shivam and Jha, Prateek Kumar},
     journal = {Chemical Physics arXiv},
     year = {2020},
     doi = {10.48550/arXiv.2007.13070},
   }

2018

1. 

   Increased Acid Dissociation at the Quartz/Water Interface

   Shivam Parashar, Dominika Lesnicki, and Marialore Sulpizi

   The Journal of Physical Chemistry Letters, 2018

   PMID: 29634900

   Bib HTML

   @article{doi:10.1021/acs.jpclett.8b00686,
     title = {Increased Acid Dissociation at the Quartz/Water Interface},
     author = {Parashar, Shivam and Lesnicki, Dominika and Sulpizi, Marialore},
     journal = {The Journal of Physical Chemistry Letters},
     volume = {9},
     number = {9},
     pages = {2186-2189},
     year = {2018},
     doi = {10.1021/acs.jpclett.8b00686},
     note = {PMID: 29634900},
     url = {https://doi.org/10.1021/acs.jpclett.8b00686},
   }