4 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…
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…