Dendritic fibrous nanosilica for catalysis, energy harvesting, carbon dioxide mitigation, drug delivery, and sensing

A Maity, V Polshettiwar - ChemSusChem, 2017 - Wiley Online Library
Morphology‐controlled nanomaterials such as silica play a crucial role in the development
of technologies for addressing challenges in the fields of energy, environment, and health …

Intramolecular vibrations in excitation energy transfer: Insights from real-time path integral calculations

S Kundu, N Makri - Annual Review of Physical Chemistry, 2022 - annualreviews.org
Excitation energy transfer (EET) is fundamental to many processes in chemical and
biological systems and carries significant implications for the design of materials suitable for …

[HTML][HTML] B800-to-B850 relaxation of excitation energy in bacterial light harvesting: All-state, all-mode path integral simulations

S Kundu, R Dani, N Makri - The Journal of Chemical Physics, 2022 - pubs.aip.org
We report fully quantum mechanical simulations of excitation energy transfer within the
peripheral light harvesting complex (LH2) of Rhodopseudomonas molischianum at room …

Coherence maps and flow of excitation energy in the bacterial light harvesting complex 2

R Dani, S Kundu, N Makri - The Journal of Physical Chemistry …, 2023 - ACS Publications
We present and analyze coherence maps [J. Phys. Chem. B 2022, 126, 9361− 9375] to
investigate the quantum coherences that are created, sustained, and damped by vibrational …

HEOM‐QUICK2: A general‐purpose simulator for fermionic many‐body open quantum systems—An update

D Zhang, L Ye, J Cao, Y Wang, RX Xu… - Wiley …, 2024 - Wiley Online Library
Many‐body open quantum systems (OQSs) have a profound impact on various
subdisciplines of physics, chemistry, and biology. Thus, the development of a computer …

Path integral over equivalence classes for quantum dynamics with static disorder

N Makri - The Journal of Physical Chemistry Letters, 2024 - ACS Publications
An efficient, fully quantum mechanical, real-time path integral method for including the
effects of static disorder in the dynamics of systems coupled to common or local harmonic …

Tensor network path integral study of dynamics in B850 LH2 ring with atomistically derived vibrations

A Bose, PL Walters - Journal of Chemical Theory and …, 2022 - ACS Publications
The recently introduced multisite tensor network path integral (MS-TNPI) allows simulation of
extended quantum systems coupled to dissipative media. We use MS-TNPI to simulate the …

Simulating Non-Markovian Dynamics in Multidimensional Electronic Spectroscopy via Quantum Algorithm

F Gallina, M Bruschi, R Cacciari… - Journal of Chemical …, 2024 - ACS Publications
Including the effect of the molecular environment in the numerical modeling of time-resolved
electronic spectroscopy remains an important challenge in computational spectroscopy. In …

Topological aspects of system-bath Hamiltonians and a vector model for multisite systems coupled to local, correlated, or common baths

N Makri - The Journal of Chemical Physics, 2023 - pubs.aip.org
Some topological features of multisite Hamiltonians consisting of harmonic potential
surfaces with constant site-to-site couplings are discussed. Even in the absence of …

Impact of spatial inhomogeneity on excitation energy transport in the Fenna–Matthews–Olson complex

A Bose, PL Walters - The Journal of Physical Chemistry B, 2023 - ACS Publications
The dynamics of the excitation energy transfer (EET) in photosynthetic complexes is an
interesting question both from the perspective of fundamental understanding and the …