Publications

Selected Publications

• Hari O. S. Yadav, "Three-body Interaction of Gold Nanoparticles: The Role of Solvent Density and Ligand Shell Orientation" Phys. Chem. Chem. Phys. xx, xxxx-xxxx, 2024, DOI: 10.1039/D3CP06334H

• Hari O. S. Yadav, A-T. Kuo, S. Urata, K. Funahashi, Y. Imamura, and W. Shinoda, "Adsorption Characteristics of Peptides on the ω-Functionalized Self-assembled Monolayers: A Molecular Dynamics Study" Phys. Chem. Chem. Phys. 24, 14805-14815, 2022,
  DOI: 10.1039/D2CP01348G 

• T. Hajari, M. Dixit, Hari O. S. Yadav, "Hydrophobic association and solvation of neopentane in urea, TMAO and urea–TMAO solutions" Phys. Chem. Chem. Phys. 24, 6941-6957, 2022,
  DOI: 10.1039/D1CP05321C 

• Hari O. S. Yadav, S. Harada, A. Kuo, S. Urata, and W. Shinoda, "Hemimicelle Formation of Semi-fluorocarbon Chains at Air–Water Interface: Coarse-Grained Molecular Dynamics Study with an Extension of the SPICA Force Field" Mol. Phys. E1910355, 2021, DOI: 10.1080/00268976.2021.1910355

• Hari O. S. Yadav*, "Understanding the binary interactions of noble metal and semiconductor nanoparticles" Soft Matter, 16, 9262, (2020), DOI: 10.1039/D0SM00949K.

• Hari O. S. Yadav, A. Kuo, S. Urata, W. Shinoda, "Effect of Packing Density on the Surface Hydrophobicity of ω-Functionalized (–CF3, –CH3, –OCH3, and –OH) Self-assembled Monolayers: A Molecular Dynamics Study", J. Phys. Chem. C, 124, 14237-14244 (2020),
  DOI: 10.1021/acs.jpcc.0c03485

• Hari. O. S. Yadav, A. Kuo, S. Urata, and W. Shinoda, "Effects of Packing Density and Chain Length on the Surface Hydrophobicity of Thin-Films Composed of Perfluoroalkyl Acrylate Chains: A Molecular Dynamics Study" Langmuir, 35, 14316-14323 (2019),
  DOI: 10.1021/acs.langmuir.9b02656.

• Hari O. S. Yadav*, Charusita Chakravarty, "Thiolated gold nanoparticle solvation in near-critical fluids: The role of density, temperature, and topology" J. Chem. Phys. 146, 174902 (2017),
  DOI: 10.1063/1.4982755.

• Hari O. S. Yadav*, Gourav Shrivastav, Manish Agarwal, Charusita Chakravarty, "Effective interactions between nanoparticles: Creating temperature-independent solvation environments for self-assembly" J. Chem. Phys. 144, 244901 (2016),
  DOI: 10.1063/1.4954325.

• B. Shadrack Jabes, Hari O. S. Yadav, Sanat K. Kumar, Charusita Chakravarty, "Fluctuation-driven anisotropy in effective pair interactions between nanoparticles: Thiolated gold nanoparticles in ethane" J. Chem. Phys. 141, 154904 (2014),
  DOI: 10.1063/1.4897541.

• Divya Nayar, Hari O. S. Yadav, B. Shadrack Jabes, Charusita Chakravarty, "Relating Structure, Entropy, and Energy of Solvation of Nanoscale Solutes: Application to Gold Nanoparticle Dispersions" J. Phys. Chem. B 116, 43, 13124–13132 (2012),
  DOI: 10.1021/jp307615f. 

• "Modeling and Theory: General Discussion" Faraday Discuss., 186, 371-398, (2016),
  DOI: 10.1039/C6FD90002J.

• "Nanobioremediation: A new and a versatile tool for sustainable environmental clean up-Overview", J. Mater. Environ. Sci., 11, 564-573, (2020).