scholarly journals Charge-Transfer Landscape Manifesting the Structure–Rate Relationship in the Condensed Phase Via Machine Learning

2021 ◽  
Author(s):  
Dominikus Brian ◽  
Xiang Sun
Keyword(s):  
Machine Learning ◽  
Charge Transfer ◽  
Condensed Phase ◽  
Rate Relationship

scholarly journals Charge Transfer Landscape Manifesting Structure-Rate Relationship in the Condensed Phase via Machine Learning

2021 ◽  
Author(s):  
Dominikus Brian ◽  
Xiang Sun
Keyword(s):  
Molecular Structure ◽  
Machine Learning ◽  
Charge Transfer ◽  
Condensed Phase ◽  
Energy Levels ◽  
Absolute Error ◽  
Free Energies ◽  
Explicit Solvent ◽  
Reorganization Energies ◽  
Shed Light

In this work, we develop a machine learning (ML) strategy to map molecular structure to condensed-phase charge transfer (CT) properties including CT rate constants, energy levels, electronic couplings, energy gaps, reorganization energies, and reaction free energies, which are called CT fingerprints. The CT fingerprints of selected landmark structures covering the conformation space of an organic photovoltaic molecule dissolved in explicit solvent are computed and used to train ML models using kernel ridge regression. The ML models show high predictive power with R2>0.97, and both mean absolute error and root mean square error within chemical accuracy. The CT landscape for millions of molecular dynamics sampled structures is thus constructed, which allows for instant prediction of CT rate properties given any molecular structure. The unprecedented CT landscape will shed light on real-time CT dynamics in nanoscale and mesoscale condensed-phase systems, and the optimal fabrication design for homogeneous and heterogeneous optoelectronic devices.

scholarly journals Combining Theory and Experiment for Understanding of Ultrafast Photoinduced Charge-Transfer Processes

2020 ◽  
pp. 91-99
Author(s):  
Eric Vauthey
Keyword(s):  
Charge Transfer ◽  
Condensed Phase ◽  
Photoinduced Charge Transfer ◽  
Transfer Processes ◽  
Experimental Spectroscopy ◽  
Photoinduced Charge ◽  
Theory And Experiment

This article gives a brief overview of the longstanding collaboration between our experimental spectroscopy group in Geneva and the theoretical group lead by Prof. A.I. Ivanov in Volgograd. This fruitful collaboration resulted in a significant increase of our understanding of the dynamics of several ultrafast chargetransfer processes in the condensed phase.

Effect of proton acceptors on the condensed phase radiolysis of cyclohexane-d12 in cyclopentane

1968 ◽  
Vol 46 (22) ◽  
pp. 3531-3535
Author(s):  
J. A. Stone
Keyword(s):  
Charge Transfer ◽  
Proton Transfer ◽  
Condensed Phase ◽  
Previous Suggestion ◽  
Resonance Charge

C2H5OH decreases the HD and D2 yields from small concentrations of c-C6D12 in c-C5H10. The results are consistent with a previous suggestion that the enhanced yields in this system are due to exothermic charge transfer. Charge transfer to c-C6D12 is only ~ 10% as efficient as proton transfer to C2H5OH at 4.1 mole % c-C6D12 or C2H5OH. Experiments at 196 and 77 °K suggest that resonance charge transfer in the cyclopentane matrix may occur to some extent.

scholarly journals Condensed Phase Laser Induced Harpoon Reactions

1988 ◽  
Vol 9 (1-3) ◽  
pp. 1-26 ◽  
Author(s):  
Mario E. Fajardo ◽  
R. Withnall ◽  
J. Feld ◽  
F. Okada ◽  
W. Lawrence ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Condensed Phase ◽  
Rare Gas ◽  
Many Body ◽  
Phase Dynamics ◽  
Two Photon ◽  
Radiation Fields ◽  
Electron Transitions ◽  
Charge Transfer Reactions

Laser induced charge transfer reactions of halogens in rare gas solids and liquids provide a powerful means for the study of condensed phase dynamics. Many-body effects with respect to both electronic and nuclear coordinates, and cooperative interactions with radiation fields, are some of the studied phenomena that are highlighted in this article.The pertinence of these ionic reactions to chemistry in solids is demonstrated in photodissociation studies of molecular halogens in rare gas matrices. The coexistence of both delocalized and localized charge transfer states in solid xenon doped with atomic halogens is presented and dynamical consequences—charge separation, self-trapping and energy storage—are discussed. Static and dynamic solvent effects in liquid phase harpoon reactions are considered. The characterization of cooperative excitations— two-photon, two-electron transitions—in liquid solutions is presented.

scholarly journals Charge Transfer into Organic Thin Films: A Deeper Insight through Machine‐Learning‐Assisted Structure Search

2020 ◽  
Vol 7 (15) ◽  
pp. 2000992
Author(s):  
Alexander T. Egger ◽  
Lukas Hörmann ◽  
Andreas Jeindl ◽  
Michael Scherbela ◽  
Veronika Obersteiner ◽  
...  
Keyword(s):  
Machine Learning ◽  
Thin Films ◽  
Charge Transfer ◽  
Organic Thin Films ◽  
Structure Search

Charge-transfer states and optical spectra in the condensed phase

1978 ◽  
Vol 28 (6) ◽  
pp. 718-721 ◽  
Author(s):  
N. A. Kirichenko ◽  
L. M. Blinov
Keyword(s):  
Charge Transfer ◽  
Condensed Phase ◽  
Optical Spectra

Role of Conformational Isomerism in Solvent-Mediated Charge Transfer in Chiral (S) 1,2,3,4-Tetrahydro-3-isoquinoline Methanol (THIQM): Condensed-Phase to Jet-Cooled Spectroscopic Studies

2011 ◽  
Vol 115 (34) ◽  
pp. 9354-9364 ◽  
Author(s):  
Amrita Chakraborty ◽  
Nikhil Guchhait ◽  
Katia Le Barbu-Debus ◽  
Ahmed Mahjoub ◽  
Valeria Lepère ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Condensed Phase ◽  
Spectroscopic Studies ◽  
Conformational Isomerism
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