Thematic Unit of Excellence on Computational Materials Science
bullet Additivity, density fluctuations, and nonequilibrium thermodynamics for active Brownian particles, Subhadip Chakraborti, Shradha Mishra and Punyabrata Pradhan*, Phys. Rev. E 93, 052606 (2016).
bullet Reorientational Jump Dynamics and Its Connections to Hydrogen Bond Relaxation in Molten Acetamide: An All-Atom Molecular Dynamics Simulation Study by Suman Das, Ranjit Biswas*, and Biswaroop Mukherjee*, J. Phys. Chem. B, 119 (1), pp 274–283
bullet Orientational Jumps in (Acetamide + Electrolyte) Deep Eutectics: Anion Dependence by Suman Das, Ranjit Biswas*, and Biswaroop Mukherjee*, J. Phys. Chem B (accepted), DOI: 10.1021/acs.jpcb.5b03022
bullet Stokes Shift Dynamics in (Non-Dipolar Ionic Liquid + Dipolar Solvent) Binary Mixtures : A Semi-Molecular Theory by T. Pal and Ranjit Biswas, J. Chem. Phys. 2014 (submitted).
bullet Slow Solvation in Ionic Liquids : Connections to Non-Gaussian moves and Multi-point Correlations by T. Pal and Ranjit Biswas, J. Chem. Phys. 2014 (under revision).
bullet Hydrogen Bond Dynamics of Water in Presence of an Amphiphile,Tetramethylurea : Signature of Confinement-induced Effects by S. Indra and R. Biswas 2014 (under revision).
bullet Interaction and dynamics of (alkylamide + electrolyte) deep eutectics: Dependence on alkyl chain- length, temperature, and anion identity’ by B. Guchhait, S. Das, S. Daschakraborty, and R. Biswas, J. Chem. Phys. 2014, 140, 104514
bullet Composition dependent Stokes shift dynamics in binary mixtures of 1-Butyl-3-methylimidazolium terafluoroborate with water and acetonitrile: Quantitative comparison between theory and complete measurements’ by S. Daschakraborty and R. Biswas, J. Phys. Chem. B, 2014, 118, 1327.
bullet Stokes shift dynamics of ionic liquids: Solute probe dependence, and effects of self-motion, dielectric relaxation frequency window, and collective intermolecular solvent modes’ by S. Daschakraborty, T. Pal and R. Biswas, J. Chem. Phys. 2013, 139, 164503
bullet Rank-dependent orientational relaxation in an ionic liquid: An all-atom simulation study’ by T. Pal and R. Biswas, Theo. Chem. Acc. 2013, 132, 1348.
bullet Solute and Solvent Dynamics in Confined Equal-Sized Aqueous Environments of Charged and Neutral Reverse Micelles: A Combined Dynamic Fluorescence and All-Atom Molecular Dynamics Simulation Study by Biswajit Guchhait, Ranjit Biswas and Pradip K. Ghorai, Journal of Physical Chemistry B v117 p 3345 - 3361, 2013.
bullet Grain size effect on microstructural properties of 3D nanocrystalline magnesium under tensile deformation, Amitava Moitra, Computational Materials Science, 79, 247–251 2013
bullet Investigating Damage Evolution at the Nanoscale: Molecular Dynamics Simulations of Nanovoid Growth in Single-Crystal Aluminum, Mehul Bhatia, Amitava Moitra, Kiran N. Solanki, Mark A. Tschopp, Metallurgical and Materials Transactions A, 44, 2, 617–626 2013
bullet Role of oxometallic complex on OH dissociation during water oxidation: A microscopic insight from DFT study, S Sarkar, M Kabir, M Greenblatt, T Saha-Dasgupta, J. Mater. Chem. A, 2013
bullet Structural, electronic and magnetic properties of transition metal binary alloy clusters with isoelectronic components: case study with MnmTcn, TimZrn and MnmRen, S Datta, T Saha-Dasgupta, Journal of Physics: Condensed Matter 25 (22), 225302 2013
bullet Tuning of magnetic ground state of the spin-1/2 square-lattice compound Zn2VO (PO4)2 through chemical substitution, S Kanungo, S Kar, T Saha-Dasgupta, Physical Review B 87, 054431 2013
bullet Magnetism in Double Perovskites, T Saha-Dasgupta Journal of Superconductivity and Novel Magnetism, 1-51, 2013
bullet First-principles study of CaCu3B4O12 (B= Co, Rh, Ir), S Mukherjee, S Sarkar, T Saha-Dasgupta Journal of Materials Science 47 (21), 7660-7664 2012
bullet Conformational thermodynamics of metal-ion binding to a protein, Amit Das, J. Chakrabarti, Mahua Ghosh, Chem. Phys. Lett. in Press 2013
bullet Effects of shape and composition on the properties of CdS nanocrystals, S Datta, M Kabir, T Saha-Dasgupta, Physical Review B 86, 115307 2012
bullet First-principles study of magnetoelastic effect in the difluoride compounds M2(M= Mn, Fe, Co, Ni), H Das, S Kanungo, T Saha-Dasgupta, Physical Review B 86, 054422 2012
bullet Dual translocation pathways in smectic liquid crystals facilitated by molecular flexibility, Biswaroop Mukherjee, Christine Peter, Kurt Kremer, Physical Review E, 88, 010502(R) 2013
bullet Novel natural structure corrector of ApoE4 for checking Alzheimers disease: Benefits from high throughput screening and molecular dynamics simulations, M. Goyal, S. Grover, J. K. Dhanjal, S. Goyal, C. Tyagi, Sajeev Chacko and Abhinav Grover, Int. J. of Comp. Bio. Drug Design, in press, 2013
