Efficient Separation of Photogenerated Charges in a Ferroelectric Molecular Wire: Nonadiabatic Dynamics Study on 3,5‐Dicyano‐1,7‐dimethylopyrrolo[3,2‐f]indole Trimer

ChemPhotoChem ◽  
2019 ◽  
Vol 3 (4) ◽  
pp. 187-192 ◽  
Author(s):  
Joanna Jankowska ◽  
Andrzej L. Sobolewski
Keyword(s):  
Molecular Wire ◽  
Nonadiabatic Dynamics ◽  
Efficient Separation

Analysis of the Bath Motion in the MM-SQC Dynamics Using Unsupervised Machine Learning Dimensionality Reduction Approaches: Principal Component Analysis

2020 ◽  
Author(s):  
Jiawei Peng ◽  
Yu Xie ◽  
Deping Hu ◽  
Zhenggang Lan
Keyword(s):  
Machine Learning ◽  
Principal Component Analysis ◽  
Collective Motion ◽  
Principal Component ◽  
Component Analysis ◽  
Nonadiabatic Dynamics ◽  
Trajectory Data ◽  
Unsupervised Machine Learning ◽  
Physical Knowledge ◽  
Vibronic Couplings

The system-plus-bath model is an important tool to understand nonadiabatic dynamics for large molecular systems. The understanding of the collective motion of a huge number of bath modes is essential to reveal their key roles in the overall dynamics. We apply the principal component analysis (PCA) to investigate the bath motion based on the massive data generated from the MM-SQC (symmetrical quasi-classical dynamics method based on the Meyer-Miller mapping Hamiltonian) nonadiabatic dynamics of the excited-state energy transfer dynamics of Frenkel-exciton model. The PCA method clearly clarifies that two types of bath modes, which either display the strong vibronic couplings or have the frequencies close to electronic transition, are very important to the nonadiabatic dynamics. These observations are fully consistent with the physical insights. This conclusion is obtained purely based on the PCA understanding of the trajectory data, without the large involvement of pre-defined physical knowledge. The results show that the PCA approach, one of the simplest unsupervised machine learning methods, is very powerful to analyze the complicated nonadiabatic dynamics in condensed phase involving many degrees of freedom.

New Molecular Scaffolds for Fluorescent Voltage Indicators

2018 ◽  
Author(s):  
Steven Boggess ◽  
Shivaani Gandhi ◽  
Brian Siemons ◽  
Nathaniel Huebsch ◽  
Kevin Healy ◽  
...  
Keyword(s):  
Membrane Potential ◽  
Action Potentials ◽  
Induced Pluripotent Stem Cell ◽  
Molecular Wire ◽  
Voltage Sensing ◽  
Design Synthesis ◽  
Cardiac Action ◽  
Action Potential Waveform ◽  
Induced Pluripotent ◽  
Voltage Sensing Domain

<div> <p>The ability to non-invasively monitor membrane potential dynamics in excitable cells like neurons and cardiomyocytes promises to revolutionize our understanding of the physiology and pathology of the brain and heart. Here, we report the design, synthesis, and application of a new class of fluorescent voltage indicator that makes use of a fluorene-based molecular wire as a voltage sensing domain to provide fast and sensitive measurements of membrane potential in both mammalian neurons and human-derived cardiomyocytes. We show that the best of the new probes, fluorene VoltageFluor 2 (fVF 2) readily reports on action potentials in mammalian neurons, detects perturbations to cardiac action potential waveform in human induced pluripotent stem cell (hiPSC)-derived cardiomyocytes, shows a substantial decrease in phototoxicity compared to existing molecular wire-based indicators, and can monitor cardiac action potentials for extended periods of time. Together, our results demonstrate the generalizability of a molecular wire approach to voltage sensing and highlights the utility of fVF 2 for interrogating membrane potential dynamics.</p> </div>

The Structure of a Biological Insulated Transmembrane Molecular Wire

2019 ◽  
Author(s):  
Marcus Edwards ◽  
Gaye White ◽  
Julea Butt ◽  
David J. Richardson ◽  
Thomas A. Clarke
Keyword(s):  
Molecular Wire

High-Fidelity First Principles Nonadiabaticity: Diabatization, Analytic Representation of Global Diabatic Potential Energy Matrices, and Quantum Dynamics

2021 ◽  
Author(s):  
Yafu Guan ◽  
Changjian Xie ◽  
David R. Yarkony ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Excited States ◽  
First Principles ◽  
Quantum Dynamics ◽  
Chemical Processes ◽  
High Fidelity ◽  
Nonadiabatic Dynamics ◽  
Electronically Excited States ◽  
Electronically Excited ◽  
Oppenheimer Approximation

Nonadiabatic dynamics, which goes beyond the Born-Oppenheimer approximation, has increasingly been shown to play an important role in chemical processes, particularly those involving electronically excited states. Understanding multistate dynamics requires...

A Novel Ion-pair Strategy for Efficient Separation of Lithium Isotopes Using Crown Ethers

2021 ◽  
pp. 118989
Author(s):  
Li Cui ◽  
Shasha Li ◽  
Jin Kang ◽  
Caixia Yin ◽  
Yanxia Guo ◽  
...  
Keyword(s):  
Crown Ethers ◽  
Ion Pair ◽  
Lithium Isotopes ◽  
Efficient Separation
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