Thematic Unit of Excellence on Computational Materials Science
Rank Dependent Orientational Relaxation in an Ionic Liquid: An All-atom Simulation Study by
Tamisra Pal and Ranjit Biswas, Theoretical Chemistry Accounts, 2012 v132 p 1348 (1--12) 2013
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.
Grain size effect on microstructural properties of 3D nanocrystalline magnesium under tensile
deformation, Amitava Moitra, Computational Materials Science, 79, 247–251 2013
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
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
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
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
Magnetism in Double Perovskites, T Saha-Dasgupta Journal of Superconductivity and Novel Magnetism, 1-51, 2013
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
Conformational thermodynamics of metal-ion binding to a protein, Amit Das, J. Chakrabarti, Mahua Ghosh, Chem. Phys. Lett. in Press 2013
Effects of shape and composition on the properties of CdS nanocrystals, S Datta, M Kabir, T Saha-Dasgupta, Physical Review B 86, 115307 2012
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
Dual translocation pathways in smectic liquid crystals facilitated by molecular flexibility, Biswaroop Mukherjee, Christine Peter, Kurt Kremer, Physical Review E, 88, 010502(R) 2013
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
