Coherence in Chemistry: Foundations and Frontiers
Coherence refers to correlations in waves. Because matter has a wave-particle nature, it is
unsurprising that coherence has deep connections with the most contemporary issues in …
unsurprising that coherence has deep connections with the most contemporary issues in …
Deep-Saddle-Shaped Nanographene Induced by Four Heptagons: Efficient Synthesis and Properties
The construction of multiple heptagonal rings in nanographene is the key step for obtaining
exotic carbon nanostructures with a negative curvature and intriguing properties. Herein, a …
exotic carbon nanostructures with a negative curvature and intriguing properties. Herein, a …
Interference between Franck–Condon and Herzberg–Teller terms in the condensed-phase molecular spectra of metal-based tetrapyrrole derivatives
The commonly used Franck–Condon (FC) approximation is inadequate for explaining the
electronic spectra of compounds that possess vibrations with substantial Herzberg–Teller …
electronic spectra of compounds that possess vibrations with substantial Herzberg–Teller …
Molecular Migdal effect
Nuclear scattering events with large momentum transfer in atomic, molecular, or solid-state
systems may result in electronic excitations. In the context of atomic scattering by dark matter …
systems may result in electronic excitations. In the context of atomic scattering by dark matter …
Multimode vibrational dynamics and orientational effects in fluorescence-encoded infrared spectroscopy. I. Response function theory
L Whaley-Mayda, A Guha, A Tokmakoff - The Journal of Chemical …, 2023 - pubs.aip.org
Fluorescence-encoded infrared (FEIR) spectroscopy is an emerging technique for
performing vibrational spectroscopy in solution with detection sensitivity down to single …
performing vibrational spectroscopy in solution with detection sensitivity down to single …
Beyond the Condon limit: Condensed phase optical spectra from atomistic simulations
ZR Wiethorn, KE Hunter, TJ Zuehlsdorff… - The Journal of …, 2023 - pubs.aip.org
While dark transitions made bright by molecular motions determine the optoelectronic
properties of many materials, simulating such non-Condon effects in condensed phase …
properties of many materials, simulating such non-Condon effects in condensed phase …
[HTML][HTML] Large-scale photonic network with squeezed vacuum states for molecular vibronic spectroscopy
HH Zhu, H Sen Chen, T Chen, Y Li, SB Luo… - Nature …, 2024 - nature.com
Although molecular vibronic spectra generation is pivotal for chemical analysis, tackling
such exponentially complex tasks on classical computers remains inefficient. Quantum …
such exponentially complex tasks on classical computers remains inefficient. Quantum …
[HTML][HTML] The dominant nature of Herzberg–Teller terms in the photophysical description of naphthalene compared to anthracene and tetracene
The first order and second order corrected photoluminescence quantum yields are
computed and compared to experiment for naphthalene in this manuscript discussing …
computed and compared to experiment for naphthalene in this manuscript discussing …
Phosphorescent properties of heteroleptic Ir (III) complexes: uncovering their emissive species
P Kumar, M Pérez-Escribano… - The Journal of …, 2023 - ACS Publications
In this contribution, we assess the computational machinery to calculate the
phosphorescence properties of a large pool of heteroleptic [Ir (C^ N) 2 (N^ N)]+ complexes …
phosphorescence properties of a large pool of heteroleptic [Ir (C^ N) 2 (N^ N)]+ complexes …
Predicting Emission of Heteroleptic Iridium Complexes using Artificial Chemical Intelligence
We report a deep learning‐based approach to accurately predict the emission spectra of
phosphorescent heteroleptic Ir (C^ N) 2 (NN)+ complexes, enabling the rapid discovery of …
phosphorescent heteroleptic Ir (C^ N) 2 (NN)+ complexes, enabling the rapid discovery of …