Statistical-law formulas for zero- to two-electron-transfer probabilities in proton–molecule and proton cancer therapy reactions from electron nuclear dynamics theory

2021 ◽  
Vol 155 (12) ◽  
pp. 124112
Author(s):  
Eivson D. Silva ◽  
Patrick M. McLaurin ◽  
Jorge A. Morales
Keyword(s):  
Electron Transfer ◽  
Cancer Therapy ◽  
Nuclear Dynamics

scholarly journals Electron–Nuclear Dynamics Accompanying Proton-Coupled Electron Transfer

2021 ◽  
Vol 143 (8) ◽  
pp. 3104-3112
Author(s):  
Yusuke Yoneda ◽  
S. Jimena Mora ◽  
James Shee ◽  
Brian L. Wadsworth ◽  
Eric A. Arsenault ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Nuclear Dynamics ◽  
Proton Coupled Electron Transfer

Coherent nuclear dynamics in ultrafast electron transfer in a porphyrin-ferrocene dyad

2006 ◽  
Vol 429 (1-3) ◽  
pp. 91-96 ◽  
Author(s):  
Minoru Kubo ◽  
Yukie Mori ◽  
Masana Otani ◽  
Masataka Murakami ◽  
Yukihide Ishibashi ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Nuclear Dynamics ◽  
Ultrafast Electron Transfer

Solvent and nuclear dynamics in ultrafast intermolecular electron transfer in a diffusionless, weakly polar system

1993 ◽  
Vol 207 (4-6) ◽  
pp. 546-550 ◽  
Author(s):  
Arkadiy Yartsev ◽  
Yutaka Nagasawa ◽  
Abderrazzak Douhal ◽  
Keitaro Yoshihara
Keyword(s):  
Electron Transfer ◽  
Intermolecular Electron Transfer ◽  
Nuclear Dynamics ◽  
Polar System

scholarly journals Electron and nuclear dynamics following ionisation of modified bismethylene-adamantane

2016 ◽  
Vol 194 ◽  
pp. 95-115 ◽  
Author(s):  
Morgane Vacher ◽  
Fabio E. A. Albertani ◽  
Andrew J. Jenkins ◽  
Iakov Polyak ◽  
Michael J. Bearpark ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Wave Packet ◽  
Half Life ◽  
Electronic States ◽  
Nuclear Motion ◽  
Hole Density ◽  
Electron Dynamics ◽  
Nuclear Dynamics ◽  
Bond Lengths ◽  
Methylene Groups

We have simulated the coupled electron and nuclear dynamics using the Ehrenfest method upon valence ionisation of modified bismethylene-adamantane (BMA) molecules where there is an electron transfer between the two π bonds. We have shown that the nuclear motion significantly affects the electron dynamics after a few fs when the electronic states involved are close in energy. We have also demonstrated how the non-stationary electronic wave packet determines the nuclear motion, more precisely the asymmetric stretching of the two π bonds, illustrating “charge-directed reactivity”. Taking into account the nuclear wave packet width results in the dephasing of electron dynamics with a half-life of 8 fs; this eventually leads to the equal delocalisation of the hole density over the two methylene groups and thus symmetric bond lengths.

scholarly journals Signature of the neighbor's quantum nuclear dynamics in the electron transfer mediated decay spectra

2021 ◽  
Author(s):  
Aryya Ghosh ◽  
Lorenz S Cederbaum ◽  
Kirill Gokhberg
Keyword(s):  
Electron Transfer ◽  
Weakly Bound ◽  
Nuclear Dynamics

We computed fully quantum nuclear dynamics, which accompanies electron transfer mediated decay (ETMD) in weakly bound polyatomic clusters. We considered two HeLi2 clusters -- with Li2 being either in the...

scholarly journals Electron Nuclear Dynamics Simulations of Proton Cancer Therapy Reactions: Water Radiolysis and Proton- and Electron-Induced DNA Damage in Computational Prototypes

Cancers ◽  
2018 ◽  
Vol 10 (5) ◽  
pp. 136 ◽  
Author(s):  
Erico Teixeira ◽  
Karthik Uppulury ◽  
Austin Privett ◽  
Christopher Stopera ◽  
Patrick McLaurin ◽  
...  
Keyword(s):  
Dna Damage ◽  
Cancer Therapy ◽  
Water Radiolysis ◽  
Nuclear Dynamics ◽  
Dynamics Simulations

In honour of N. Yngve Öhrn: surveying proton cancer therapy reactions with Öhrn's electron nuclear dynamics method. Aqueous clusters radiolysis and DNA-base damage by proton collisions

2014 ◽  
Vol 113 (3-4) ◽  
pp. 297-313 ◽  
Author(s):  
Patrick M. Mclaurin ◽  
Austin J. Privett ◽  
Christopher Stopera ◽  
Thomas V. Grimes ◽  
Ajith Perera ◽  
...  
Keyword(s):  
Cancer Therapy ◽  
Nuclear Dynamics ◽  
Base Damage ◽  
Proton Collisions ◽  
Dna Base ◽  
Dynamics Method
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