Molecular Simulations of Outersphere Reorganization Energies in Polar and Quadrupolar Solvents. The Case of Intramolecular Electron and Hole Transfer

2006 ◽  
Vol 110 (30) ◽  
pp. 14950-14955 ◽  
Author(s):  
M. V. Vener ◽  
A. V. Tovmash ◽  
I. V. Rostov ◽  
M. V. Basilevsky
Keyword(s):  
Molecular Simulations ◽  
Hole Transfer ◽  
Reorganization Energies ◽  
Quadrupolar Solvents

Molecular simulations of outersphere reorganization energies for intramolecular electron and hole transfer in polar solvents

2005 ◽  
Vol 319 (1-3) ◽  
pp. 4-15 ◽  
Author(s):  
I.V. Leontyev ◽  
A.V. Tovmash ◽  
M.V. Vener ◽  
I.V. Rostov ◽  
M.V. Basilevsky
Keyword(s):  
Molecular Simulations ◽  
Polar Solvents ◽  
Hole Transfer ◽  
Reorganization Energies

scholarly journals Polymorph-induced photosensitivity change in titanylphthalocyanine revealed by the charge transfer integral

Nanophotonics ◽  
2019 ◽  
Vol 8 (5) ◽  
pp. 787-797 ◽  
Author(s):  
Xiaolong Li ◽  
Yin Xiao ◽  
Shirong Wang ◽  
Yuhao Yang ◽  
Yongning Ma ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Phase Transfer ◽  
Average Diameter ◽  
Crystal Form ◽  
Hole Transfer ◽  
Crystal Forms ◽  
Type Semiconductor ◽  
Reorganization Energies ◽  
Transfer Integral ◽  
The Relationship

AbstractThe crystal form of semiconductor materials is keenly correlated with the photosensitivity of optoelectronic devices. Thus, understanding the crystal form-dependent photosensitivity mechanism is critical. In this work, the microemulsion phase transfer method was adopted to prepare α- and β-titanylphthalocyanine (TiOPc NPs) with an average diameter of 35 nm. The photosensitivity (E1/2) of α-TiOPc NPs was 2.73 times better than that of β-TiOPc NPs, which was characterized by photoconductors under the same measurement conditions. DFT was performed to explain the relationship between crystal form and photosensitivity by systematically calculating the charge transfer integrals for all possible dimers in the two different crystal forms. The hole and electron reorganization energies of TiOPc were respectively calculated to be 53.5 and 271.5 meV, revealing TiOPc to be a typical p-type semiconductor. The calculated total hole transfer mobility (μ+) ratio (2.83) of α- to β-TiOPc was almost identical to the experimental E1/2 ratio (2.73) and the calculated photogeneration quantum efficiency (ηe-h) ratio (2.23). In addition, the optimum hole transfer routes in the crystal of α- and β-TiOPc were all along with the [1 0 0] crystal orientation, which was determined by the calculated μ+. A high charge transfer mobility leads to a high photosensitive TiOPc crystal. Consequently, these results indicate that the selected theoretical calculation method is reasonable for indirectly explaining the relationship between crystal form and photosensitivity. The TiOPc molecular solid-state arrangements, namely, the crystal forms of TiOPc, have a strong influence on the charge transport behavior, which in turn, affects its photosensitivity.

Quantum Chemical Studies of Hole Transfer in Liquid Hexane

2017 ◽  
Vol 137 (7) ◽  
pp. 435-441
Author(s):  
Masahiro Sato ◽  
Akiko Kumada ◽  
Kunihiko Hidaka ◽  
Toshiyuki Hirano ◽  
Fumitoshi Sato
Keyword(s):  
Quantum Chemical ◽  
Hole Transfer ◽  
Chemical Studies ◽  
Quantum Chemical Studies

Split the Charge Difference in Two! a Rule of Thumb for Adding Proper Amounts of Ions in MD Simulations

2020 ◽  
Author(s):  
Matías R. Machado ◽  
Sergio Pantano
Keyword(s):  
Molecular Dynamics ◽  
Ionic Strength ◽  
Molecular Simulations ◽  
Md Simulations ◽  
Good Practices ◽  
Rule Of Thumb ◽  
Ionic Concentrations

<p> Despite the relevance of properly setting ionic concentrations in Molecular Dynamics (MD) simulations, methods or practical rules to set ionic strength are scarce and rarely documented. Based on a recently proposed thermodynamics method we provide an accurate rule of thumb to define the electrolytic content in simulation boxes. Extending the use of good practices in setting up MD systems is promptly needed to ensure reproducibility and consistency in molecular simulations.</p>

On the Use of Quantum Thermal Bath in Unimolecular Fragmentation Simulations

2019 ◽  
Author(s):  
Riccardo Spezia ◽  
Hichem Dammak
Keyword(s):  
Degrees Of Freedom ◽  
Molecular Simulations ◽  
Zero Point ◽  
Thermal Bath ◽  
Unimolecular Dissociation ◽  
Point Energy ◽  
Rotational Degrees Of Freedom ◽  
The Difference ◽  
Nuclear Effects

<div> <div> <div> <p>In the present work we have investigated the possibility of using the Quantum Thermal Bath (QTB) method in molecular simulations of unimolecular dissociation processes. Notably, QTB is aimed in introducing quantum nuclear effects with a com- putational time which is basically the same as in newtonian simulations. At this end we have considered the model fragmentation of CH4 for which an analytical function is present in the literature. Moreover, based on the same model a microcanonical algorithm which monitor zero-point energy of products, and eventually modifies tra- jectories, was recently proposed. We have thus compared classical and quantum rate constant with these different models. QTB seems to correctly reproduce some quantum features, in particular the difference between classical and quantum activation energies, making it a promising method to study unimolecular fragmentation of much complex systems with molecular simulations. The role of QTB thermostat on rotational degrees of freedom is also analyzed and discussed. </p> </div> </div> </div>

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