IIT Indore

    Integration of spherical harmonics descriptor with neural network

    In order to decrease the computational cost for calculations of energy and forces for nanoparticles (>100 atoms), we have developed spherical harmonics based descriptor which is applied to neural network. This integrated technique reduces the complexity in molecular dynamics simulations for long time scales.

  • Shweta Jindal, Siva Chiriki and Satya S. Bulusu, "Spherical harmonics based descriptor for neural network potentials: Structure and dynamics of Au147 nanocluster", J. Chem. Phys. 146 (20), 204301 (2017)

  • Neural network potential for metallic nanoclusters

    We have modelled a global potential energy surface using neural network for sodium clusters (Na20 to Na40) and gold clusters (Au17 to Au58). We have applied these potentials to study the thermal stability, fluxionality, and probabilities along with many other thermodynamic properties.

  • Siva Chiriki, Shweta Jindal and Satya S. Bulusu, "Neural network potentials for dynamics and thermodynamics of gold nanoparticles", J. Chem. Phys. 146 (8), 084314 (2017)

  • Siva Chiriki and Satya S. Bulusu, "Modeling of DFT quality neural network potential for sodium clusters: Application to melting of sodium clusters (Na20 to Na40)", Chem. Phys. Lett. 652, 130-135 (2016)

  • Neural network potential for nano-alloys

    To examine the effect of composition for gold nanoclusters, we have modelled a global potential energy surface for (AgAu)55 system. By applying this potential we have derived c-T Phase Diagram and Landau Free Energies to check the thermal stability and fluxionality throughout the composition range.

  • Siva Chiriki, Shweta Jindal and Satya S. Bulusu, "c-T Phase Diagram and Landau Free Energies of (AgAu)55 Nanoalloy Via Neural-Network Molecular Dynamic Simulations", J. Chem. Phys. 147 (15), 154303 (2017)

  • Force field model for nucleobase clusters

    In order to study the non-covalent interactions in nucleobase clusters, we have used force fields such as AMOEBA and OPLSAA.

  • Siva Chiriki, Anuradha Dagar, and Satya S. Bulusu, "Structural evolution of nucleobase clusters using force field models and density functional theory",Chem. Phys. Lett. 634, 166-173 (2015).

  • Global optimizations and structural evolution in molecules and clusters

  • NS Khetrapal, Satya S. Bulusu and XC Zeng, "Structural Evolution of Gold Clusters Au n–(n= 21–25) Revisited", J. Phy. Chem. A 121 (12), 2466-2474 (2017)

  • S Kazachenko, Satya S. Bulusu, AJ Thakkar, "Methanol clusters (CH3OH) n: Putative global minimum-energy structures from model potentials and dispersion-corrected density functional theory", J. Chem. Phys. 138 (22), 224303 (2013).

  • René Fournier and Satya S. Bulusu, "Closed-Shell Metal Clusters" in Metal Clusters and Nanoalloys, (2013), pp 81-103, Springer NY.

  • A complete list of publications can be found in following link.