Browse by IISc Authors

Journal Article

Nag, S and Majumdar, J and Sivaraman, B and Yashonath, S and Maiti, PK (2023) Influence of the substrate on the density and infrared spectra of the adsorbed methanol ice of different thicknesses using molecular dynamics simulation. In: Monthly Notices of the Royal Astronomical Society, 522 (3). pp. 3656-3664.

Nag, S and Yashonath, S (2022) Kinetic Separation of n-Hexane from 2,2-Dimethyl Butane in Zeolite Y Using the Novel Levi–Blow Method. In: Advanced Theory and Simulations, 5 (2).

Nag, S and Maiti, PK and Yashonath, S (2021) Separating a linear C5hydrocarbon from a branched C6hydrocarbon:: N-pentane from 2,2-dimethyl butane using levitation and blow torch effects. In: Physical Chemistry Chemical Physics, 23 (33). pp. 18102-18111.

Nag, S and Sharma, M and Yashonath, S (2021) Erratum: Understanding fast diffusion of solutes in solid solutions: A molecular dynamics study of solutes in body centered cubic solid (J. Chem. Phys. (2020)153 (244503) DOI: 10.1063/5.0035420). In: Journal of Chemical Physics, 154 (5).

Nag, S and Sharma, M and Yashonath, S (2020) Understanding fast diffusion of solutes in solid solutions: A molecular dynamics study of solutes in body centered cubic solid. In: Journal of Chemical Physics, 153 (24).

Nag, S and Ananthakrishna, G and Maiti, PK and Yashonath, S (2020) Separating Hydrocarbon Mixtures by Driving the Components in Opposite Directions: High Degree of Separation Factor and Energy Efficiency. In: Physical Review Letters, 124 (25).

Kumar, Parveen and Yashonath, S (2019) Ionic conductivity in aqueous electrolyte solutions: Insights from computer simulations. In: JOURNAL OF MOLECULAR LIQUIDS, 277 . pp. 506-515.

Samajdar, Rudra N and Manogaran, Dhivya and Yashonath, S and Bhattacharyya, Aninda J (2018) Using porphyrin-amino acid pairs to model the electrochemistry of heme proteins: experimental and theoretical investigations. In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20 (15). pp. 10018-10029.

Kumar, Parveen and Bharadwaj, Mridula Dixit and Yashonath, S (2016) Effect of interionic interactions on the structure and dynamics of ionic solvation shells in aqueous electrolyte solutions. In: RSC ADVANCES, 6 (115). pp. 114666-114675.

Kumar, Parveen and Kulkarni, Anant D and Yashonath, S (2015) Influence of a Counterion on the Ion Atmosphere of an Anion: A Molecular Dynamics Study of LiX and CsX (X = F-, Cl-, I-) in Methanol. In: JOURNAL OF PHYSICAL CHEMISTRY B, 119 (34). pp. 10921-10933.

Kaur, Ramanpreet and Perumal, SSRR and Bhattacharyya, Aninda J and Yashonath, S and Row, Guru TN (2014) Structural Insights into Proton Conduction in Gallic Acid-Isoniazid Cocrystals. In: CRYSTAL GROWTH & DESIGN, 14 (2). pp. 423-426.

Kumar, Parveen and Varanasi, Srinivasa R and Yashonath, S (2013) Relation Between the Diffusivity, Viscosity, and Ionic Radius of LiCl in Water, Methanol, and Ethylene Glycol: A Molecular Dynamics Simulation. In: JOURNAL OF PHYSICAL CHEMISTRY B, 117 (27). pp. 8196-8208.

Borah, Bhaskar J and Maiti, Prabal K and Chakravarty, Charusita and Yashonath, S (2012) Transport in nanoporous zeolites: Relationships between sorbate size, entropy, and diffusivity. In: JOURNAL OF CHEMICAL PHYSICS, 136 (17). 174510-1-174510-8.

Varanasi, Srinivasa R and Kumar, Parveen and Yashonath, S (2012) Dependence of diffusivity on density and solute diameter in liquid phase: A molecular dynamics study of Lennard-Jones system. In: Journal of Chemical Physics, The, 136 (14).

Pazzona, FG and Borah, BJ and Demontis, P and Suffritti, GB and Yashonath, S (2009) A comparative molecular dynamics study of diffusion of n-decane and 3-methyl pentane in Y zeolite. In: Journal of chemical sciences, 121 (5). pp. 921-927.