36 citations · 69 across the 8 of their papers we have counts for
8 papers
Excitation of Low-Frequency Modes and the Effects of Protein Dynamics on Spectral Densities of Bacteriochlorophyll Molecules
Sayan Maity, Tristan A. Mauck, Ulrich Kleinekathöfer
In the theory of open quantum systems, spectral densities are key quantities for modeling the dynamics and spectroscopic properties of the system under investigation. In the case o…
Elucidating the High-Pressure Phases of MAPbBr3 Using a Machine Learning Force Field
Rashid Rafeek V Valappil, Sayan Maity, Varadharajan Srinivasan
High-pressure phases of the hybrid perovskite MAPbBr3 have been investigated in detail using a novel machine learning force field (MLFF). MLFF simulations successfully reproduce th…
Excitation Energy Transfer between Porphyrin Dyes on a Clay Surface: A study employing Multifidelity Machine Learning
Dongyu Lyu, Matthias Holzenkamp, Vivin Vinod +5
Natural light-harvesting antenna complexes efficiently capture solar energy using chlorophyll, i.e., magnesium porphyrin pigments, embedded in a protein matrix. Inspired by this na…
Role of host/guest coupling in stabilizing the phases of the over-tolerant hybrid perovskite MHyPbX3
Pradhi Srivastava, Sayan Maity, Varadharajan Srinivasan
exhibits an interesting temperature-induced phase diagram transitioning from monoclinic (Phase-II) to orthorhombic (Phase-I) and eventually to the high-temperat…
Guest-induced phase transition leads to polarization enhancement in MHyPbCl3
Pradhi Srivastava, Sayan Maity, Varadharajan Srinivasan
We present a detailed first-principles investigation of the structural and polar properties of 3D hybrid perovskite, methylhydrazinium lead chloride, MHyPbCl3, as it transitions fr…
Multi-Fidelity Machine Learning for Excited State Energies of Molecules
Vivin Vinod, Sayan Maity, Peter Zaspel +1
The accurate but fast calculation of molecular excited states is still a very challenging topic. For many applications, detailed knowledge of the energy funnel in larger molecular…
Deciphering the nature of temperature-induced phases of MAPbBr3 by ab initio molecular dynamics
Sayan Maity, Suraj Verma, Lavanya M. Ramaniah +1
We present an \textit{ab initio} molecular dynamics study of the temperature-induced phases of methylammonium lead bromide (MAPbBr). We confirm that the low-temperature phase i…
Time-Dependent Atomistic Simulations of the CP29 Light-Harvesting Complex
Sayan Maity, Pooja Sarngadharan, Vangelis Daskalakis +1
Light harvesting as the first step in photosynthesis is of prime importance for life on earth. For a theoretical description of photochemical processes during light harvesting, spe…