- Congrats Deepika for acceptance of JPCC as first Ph.D publication. Great!
- Saswata joins Frontiers in Physics as a guest editor.
- Congrats Manjari for hitting JMCC as first Ph.D publication. Awesome!
- Shikha has submitted her thesis. Congrats Dr. Saini!
- Pooja's paper is published in PRB. Congrats!
- Manish's first paper is published in JPCC. Congrats!
- We have got Core Research Grants of 50 Lacs. Congrats to all of us!
- We welcome Sajjan as newest member of DISCERE.
- Arunima's first paper is published in JPCC. Congrats!
- Heartiest congratulations to Pooja for back to back JPCL, JMCC and ACS AMI.
- Pooja has got her first international award in ACCMS10, Hongkong. Congrats!
Selected Recent Publications from the Group
"Reducing Lead-toxicity in MAPbI3:Why Sn Substitution Should be Preferred to Pb Vacancy for Optimum Solar Cell Efficiency"
P. Basera, M. Kumar, S. Saini, S. Bhattacharya
Phys. Rev. B 101, 054108 (2020)
"Self Energy and Excitonic Effect in (Un)doped TiO2 Anatase: A Comparative Study of Hybrid DFT, GW and BSE to Explore Optical Properties"
P. Basera, S. Saini, S. Bhattacharya
J. Mater. Chem. C 7, 14284 (2019)
"Band Gap Engineering in Cs2(NaxAg1−x)BiCl6 Double Perovskite Nanocrystals"
R. Singh, P. Basera, S. Bhattacharya, S. Sapra
J. Phys. Chem. Lett. 10, 5173 (2019)
"Stability of non-metal dopants to tune the photo-absorption of TiO2 at realistic temperatures and oxygen partial pressures: A hybrid DFT study"
P. Basera, S. Saini, E. Arora, A. Singh, M. Kumar, S. Bhattacharya
Sci. Rep. 9, 11427 (2019)
"Unraveling Thermodynamic Stability, Catalytic Activity and Electronic Structure of [TMxMgyOz]+/0/− clusters at Realistic Conditions: A Hybrid DFT and Ab initio Thermodynamics Study"
S. Saini, P. Basera, E. Arora, S. Bhattacharya
J. Phys. Chem. C 123, 15495 (2019)
"Elucidating the Role of Temperature and Pressure to the Thermodynamic Stability of Charged Defects in Complex Metal-Hydrides: A Case Study of NaAlH4"
E. Arora, S. Saini, P. Basera, M. Kumar, A. Singh, S. Bhattacharya
J. Phys. Chem. C 123, 62 (2019)
"GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction"
F. Curtis, X. Li, T. Rose, A. Mayagoitia, S. Bhattacharya, L. Ghiringhelli, N. Marom
J. Chem. Theory Comput. 14, 2246 (2018)
"Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces"
S. Bhattacharya, D. Berger, K. Reuter, L. Ghiringhelli, S. Levchenko
Phys. Rev. Materials (Rapid Commun.) 1, 071601(R), (2017)
"Unraveling the role of vacancies in the potentially promising thermoelectric clathrates Ba8ZnxGe46−x−y▢y"
A. Bhattacharya, S. Bhattacharya
Phys. Rev. B 94, 094305, (2016)
"Exploring N-rich phases in LixNy clusters for hydrogen storage at nano-scale"
A. Bhattacharya, S. Bhattacharya
J. Phys. Chem. Lett. 6, 3726 (2015)
"Formation of Water Chains on CaO(001): What Drives the 1D Growth?"
X. Zhao, X. Shao, Y. Fujimori, S. Bhattacharya, L. M. Ghiringhelli, H. Freund, M. Sterrer, N. Nilius, S. V. Levchenko
J. Phys. Chem. Lett. 6, 1204 (2015)
"Computational Design of Nanoclusters by Property-Based Genetic Algorithms: Tuning the Electronic Properties of (TiO2)n Clusters"
S. Bhattacharya, B. H. Sonin, C. J. Jumonville, L. M. Ghiringhelli, N. Marom
Phys. Rev. B (Rapid Commun.) 91, 241115(R) (2015)