IIT Indore
Publications

  • Siva Chiriki, Anuradha Dagar, and Satya Bulusu, "Global minimum structures of nucleobase clusters using force field models and density functional theory", (in review)).

  • Ahsan Rizvi , Siva Chiriki and Satya Bulusu, "Feed Forward Neural Network potential for Na13 Cluster", (manuscript in preparation).

  • S Kazachenko, S Bulusu, AJ Thakkar, "Methanol clusters (CH3OH) n: Putative global minimum-energy structures from model potentials and dispersion-corrected density functional theory", The Journal of chemical physics 138, 224303 (2103).

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

  • S Bulusu and R Fournier, "Density functional theory guided Monte Carlo simulations: Application to melting of Na13", The Journal of chemical physics 136, 064112 (2012).

  • R. Pal, W. Huang, Y. -L. Wang, H. Hu, S. Bulusu, X. Xiong, J. Li, L.-S. Wang, X. C Zeng, "Chemisorption-Induced 2D-3D-2D Structural Transitions in Gold Heptamer: (CO)nAu7- (n = 1-4) " " J. Phys. Chem. Lett. 2, 2288-2293 (2011).

  • R. Fournier, S. Bulusu, S. Chen and J. Tung, "Using Swarm Intelligence for Finding Transition States and Reaction Paths" J. Chem. Phys. 135, 104117 (2011).

  • W. Huang, S. Bulusu, R. Pal, X. C. Zeng, and L.S. Wang, "CO Chemisorption on the Surfaces of the Golden Cages," J. Chem. Phys. 131, 234305 (2009).

  • W. Huang, S. Bulusu, R. Pal, X.C. Zeng, and L.S. Wang, "Structural Transition of Gold Nanoclusters: From the Golden Cage to the Golden Pyramid," ACS Nano 3, 1225 (2009).

  • N. Shao, S. Bulusu, and X. C. Zeng, Search for lowest-energy structure of Zintl dianion Si122-, Ge122-, and Sn122- , J. Chem. Phys. 128, 154326 (2008).

  • W. An, N. Shao, S. Bulusu, and X.C. Zeng, "Ab initio calculation of carbon clusters II: Relative stabilities of fullerene and non-fullerene C24", J. Chem. Phys. 128, 084301 (2008).

  • R. Pal, L.-F. Cui, S. Bulusu, H.-J. Zhai, L.-S. Wang and X.C. Zeng, "Probing the electronic and structural properties of doped aluminum clusters: MAl12- (M = Li, Cu, and Au)", J. Chem. Phys. 128, 024305 (2008).

  • R. Pal, L.-F. Cui, S. Bulusu, H.-J. Zhai, L.-S. Wang and X.C. Zeng, "Exploring the lowest-energy structures of group IV tetra-aurides: XAu4C, Si, Ge,Sn) ", J. Comput. Methods Sci. Eng. 7, 185 (2007).

  • L.-M. Wang, S. Bulusu, W. Huang, R. Pal, L.-S. Wang, and X.C. Zeng, "Doping the Golden Cage Au16- with Si, Ge, and Sn ", J. Am. Chem. Soc. 129,15136 (2007).

  • X. Gu, S. Bulusu, X. Li, X. C. Zeng, J. Li, X. Gong and L.-S. Wang, "Au34-:A Fluxional Core-Shell Cluster", J. Phys. Chem. C 111, 8228 (2007).

  • L. -M. Wang, S. Bulusu, H. -J. Zhai, X. C. Zeng and L. -S. Wang, "Doping the Golden Buckyballs: Cu@Au16- and Cu@Au17- ", Angew. Chem. 46, 2915 (2007).

  • S. Bulusu, X. Li, L.-S. Wang and X.C. Zeng, "Structural Transitions from Pyramidal to Fused Planar to Tubular to Compact in Gold Clusters: Aun? (n = 21 - 25)", J. Phys. Chem. C 111, 4190 (2007).

  • S. Bulusu, S. Yoo, E. Apra, S. Xantheas and X. C. Zeng, "The lowest-energy structures of water clusters (H2O)11 and (H2O)13", J. Phys. Chem. A. 110,11781 (2006).

  • Y. Gao, S. Bulusu and X.C. Zeng, "A Global Search of Highly Stable Gold-Covered Bimetallic Clusters M@Aun (n=9-17): Endohedral Gold Clusters" Chem.Phys.Chem. 7, 2275 (2006).

  • S. Bulusu and X.C. Zeng, "Structures and relative stability of gold clusters Aun (n = 15-19)" J. Chem. Phys. 125, 154303 (2006).

  • S. Bulusu, X. Li, L.-S. Wang and X.C. Zeng, "Evidence of hollow golden cages," Proc. Natl. Acad. Sci. USA. 103, 8326 (2006).

  • W. An, S. Bulusu, Y. Gao and X.C. Zeng, " Relative stability of planar versus double-ring tubular isomers of neutral and anionic boron cluster B20 and B20- ", J. Chem. Phys. 124, 154310 (2006).

  • K .Y. Park, M. R. Pederson, L. L. Boyer, W. N. Mei, R. Sabirianov, X.C. Zeng, S. Bulusu, S. Curran, J. Dewald, E .Day, S. Adenwalla , M. Diaz, L. G. Rosa, S. Balaz and P. A. Dowben , "Electronic Sructure and Vibrational Spectra of C2B10 based Clusters and Films", Phys .Rev. B. 73, 035109 (2006).

  • Y. Gao, S. Bulusu and X.C. Zeng, "Gold-Caged Metal Clusters with Large HOMO-LUMO Gap and High Electron Affinity" J. Am. Chem. Soc. (communication) 127, 15680 (2005).

  • W. An, Y. Gao, S. Bulusu and X.C. Zeng, "Ab initio calculation of bowl, cage and ring isomers of C20 and C20-", J. Chem. Phys. 122, 204109 (2005).

  • R. D. Parra, S. Bulusu and X.C. Zeng, " Cooperative effects in two-dimensional ring-like networks of three-center hydrogen bonding interactions," J. Chem. Phys. 122, 184325 (2005).

  • S. Bulusu, S. Yoo and X.C. Zeng, " Search for global minimum geometries for medium sized germanium clusters: Ge12-Ge20," J. Chem. Phys. 122, 164305 (2005).

  • B. Kiran, S. Bulusu, H.-J. Zhai, S. Yoo, X.C. Zeng and L.-S. Wang, "Planar-to-tubular structural transition in boron clusters: B20 as the embryo of single-walled boron nanotubes", Proc. Natl. Acad. Sci. USA. 102, 961 (2005).

  • R. D. Parra, S. Bulusu and X.C. Zeng, "Cooperative effects in one-dimensional chains of three-center hydrogen bonding interactions", J. Chem. Phys. 118, 3499 (2003).
Dr. Satya S. Bulusu
Assistant Professor
Chemistry (Theoretical and Computational Chemistry)

sbulusu[at]iiti.ac.in