346 citations · 366 across the 6 of their papers we have counts for
6 papers
Data-Driven Modeling of S0 -> S1 Excitation Energy in the BODIPY Chemical Space: High-Throughput Computation, Quantum Machine Learning, and Inverse Design
Amit Gupta, Sabyasachi Chakraborty, Debashree Ghosh +1
Derivatives of BODIPY are popular fluorophores due to their synthetic feasibility, structural rigidity, high quantum yield, and tunable spectroscopic properties. While the characte…
Electron attachment to Cytosine: The Role of Water
Pooja Verma, Debashree Ghosh, Achintya Kumar Dutta
We present an EOM-CCSD based QM/MM study on the electron attachment process to cytosine, solvated in water. The microhydration studies cannot capture the effect of bulk water envir…
Evolutionary algorithm based configuration interaction approach
Rahul Chakraborty, Debashree Ghosh
A stochastic configuration interaction method based on evolutionary algorithm is designed as an affordable approximation to full configuration interaction (FCI). The algorithm comp…
Orbital Optimization in the Density Matrix Renormalization Group, with applications to polyenes and β-carotene
Debashree Ghosh, Johannes Hachmann, Takeshi Yanai +1
In previous work we have shown that the Density Matrix Renormalization Group (DMRG) enables near-exact calculations in active spaces much larger than are possible with traditional…
An Introduction to the Density Matrix Renormalization Group Ansatz in Quantum Chemistry
Garnet Kin-Lic Chan, Jonathan J. Dorando, Debashree Ghosh +4
The Density Matrix Renormalisation Group (DMRG) is an electronic structure method that has recently been applied to ab-initio quantum chemistry. Even at this early stage, it has en…
Diffusive and Superdiffusive Motion of sorbates in Carbon nanotubes
Shreyas Y. Bhide, Debashree Ghosh, S. Yashonath +1
Molecular dynamics simulations of sorbates of different sizes confined to the interior of carbon nanotubes are reported. The mean squared displacement shows gradual change from dif…