scholarly journals Theoretical Modelling of the Singlet Fission Process: from the gas phase to the effect

2021 ◽  
Author(s):  
◽  
Luis Aguilar Suarez
Keyword(s):  
Gas Phase ◽  
Theoretical Modelling ◽  
Singlet Fission ◽  
Fission Process

Improved model on fluorescence decay in singlet fission materials

2019 ◽  
Vol 21 (4) ◽  
pp. 2153-2165
Author(s):  
Fang-qi Hu ◽  
Qing Zhao ◽  
Xu-biao Peng
Keyword(s):  
Experimental Data ◽  
Fluorescence Decay ◽  
Singlet Fission ◽  
Dynamics Model ◽  
Time Resolved Fluorescence ◽  
Time Resolved ◽  
Fission Process ◽  
Improved Model

A comprehensive dynamics model on singlet fission process is presented, giving a more consistent fitting on the time-resolved fluorescence decay experimental data in singlet fission materials.

scholarly journals Models of hot molecular cores

1997 ◽  
Vol 178 ◽  
pp. 75-88 ◽  
Author(s):  
T.J. Millar
Keyword(s):  
Gas Phase ◽  
Theoretical Modelling ◽  
Specific Reference ◽  
Future Directions ◽  
Chemical Modelling

We review the properties of hot molecular cores with specific reference to chemical modelling. While most theoretical modelling has been generic, we discuss models for two specific sources, G34.3+0.15 and W3 (H2O). We show that the hot core gas in both these regions has an age of 5 103 — 104 yrs and that the abundances of many molecules are consistent with formation in the gas-phase following evaporation of simple molecular ices from the grains. We end with a discussion of current problems and future directions.

scholarly journals Influence of the crystal packing in singlet fission: one step beyond the gas phase approximation

2021 ◽  
Author(s):  
Luis Enrique Aguilar Suarez ◽  
Coen de Graaf ◽  
Shirin Faraji
Keyword(s):  
Solar Cells ◽  
Gas Phase ◽  
Crystal Packing ◽  
Generation Process ◽  
Phase Approximation ◽  
Singlet Fission ◽  
Dimer Model ◽  
One Step

Singlet fission (SF), a multiexciton generation process, has been proposed as an alternative to enhance the performance of solar cells. The gas phase dimer model has shown its utility to...

scholarly journals The structure of chromophore-grafted amyloid-β12–28 dimers in the gas-phase: FRET-experiment guided modelling

2016 ◽  
Vol 18 (13) ◽  
pp. 9061-9069 ◽  
Author(s):  
Alexander Kulesza ◽  
Steven Daly ◽  
Chang Min Choi ◽  
Anne-Laure Simon ◽  
Fabien Chirot ◽  
...  
Keyword(s):  
Gas Phase ◽  
Ion Mobility Spectrometry ◽  
Ion Mobility ◽  
Amyloid Β ◽  
Theoretical Modelling

Theoretical modelling, ion mobility spectrometry and action-FRET experiments are combined to an experiment guided approach and used to elucidate the structure of chromophore-grafted amyloid-β12–28 dimers in the gas-phase.

Explorative computational study of the singlet fission process

2012 ◽  
Vol 110 (19-20) ◽  
pp. 2445-2454 ◽  
Author(s):  
Remco W.A. Havenith ◽  
Hilde D. de Gier ◽  
Ria Broer
Keyword(s):  
Computational Study ◽  
Singlet Fission ◽  
Fission Process

Shining light on CO2: from materials discovery to photocatalyst, photoreactor and process engineering

2020 ◽  
Vol 49 (16) ◽  
pp. 5648-5663 ◽  
Author(s):  
Yuchan Dong ◽  
Paul Duchesne ◽  
Abhinav Mohan ◽  
Kulbir Kaur Ghuman ◽  
Paul Kant ◽  
...  
Keyword(s):  
Gas Phase ◽  
Indium Oxide ◽  
Process Development ◽  
Process Engineering ◽  
Theoretical Modelling ◽  
Oxide Systems ◽  
Materials Engineering

Materials engineering, theoretical modelling, reactor engineering and process development of gas-phase photocatalytic CO2 reduction exemplified by indium oxide systems.

scholarly journals Conformer-Dependent VUV Photodynamics and Chiral Asymmetries in Pure Enantiomers of Gas Phase Proline

2020 ◽  
Author(s):  
Rim Hadidi ◽  
Dusan Bozanic ◽  
Hassan Ganjitabar ◽  
Gustavo Garcia ◽  
Ivan Powis ◽  
...  
Keyword(s):  
Gas Phase ◽  
Energy Difference ◽  
Molecular Structures ◽  
Theoretical Modelling ◽  
Pyrrolidine Ring ◽  
Conformational Landscape ◽  
Vuv Photoionization ◽  
Molecular Electronic Structure ◽  
Unique Amino Acid ◽  
Structure Calculations

Abstract Proline is a unique amino-acid, with a secondary amine fixed within a pyrrolidine ring providing specific structural properties to proline-rich biopolymers. Gas-phase proline possesses four main H-bond stabilized conformers differing by the ring puckering and carboxylic acid orientation. The latter defines two classes of conformation, whose large ionization energy difference allows a unique conformer-class tagging via electron spectroscopy. Photoelectron circular dichroism (PECD) is an intense chiroptical effect sensitive to molecular structures, hence theorized to be highly conformation-dependent. Here, besides a conformer-dependant cation fragmentation behaviour, we present experimental evidence of an intense and striking conformer-specific PECD, measured in the VUV photoionization of proline. This finding, combined with theoretical modelling, allows a refinement of the conformational landscape and energetic ordering, that proves inaccessible to current molecular electronic structure calculations. Additionally, astrochemical implications regarding a possible link of PECD to the origin of life’s homochirality are considered in terms of plausible temperature constraints.

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