Proton-induced collision dynamics on potential prebiotic sulfur species

2018 ◽  
Vol 20 (14) ◽  
pp. 9084-9089 ◽  
Author(s):  
Marie-Christine Bacchus-Montabonel
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Theoretical Study ◽  
Collision Dynamics ◽  
Sulfur Species ◽  
Hcn Oligomers ◽  
Induced Charge

The role of sulfur in proton-induced charge transfer is analyzed through an ab initio theoretical study of mercaptoacetonitrile HSCH2CN with related HCN oligomers.

Formation of Ag2, Au2 and AgAu particles on MgO(100): DFT study on the role of support-induced charge transfer in metal–metal interactions

2009 ◽  
Vol 255 (16) ◽  
pp. 7380-7384 ◽  
Author(s):  
Silvia A. Fuente ◽  
Patricia G. Belelli ◽  
María M. Branda ◽  
Ricardo M. Ferullo ◽  
Norberto J. Castellani
Keyword(s):  
Charge Transfer ◽  
Dft Study ◽  
Metal Interactions ◽  
Metal Metal ◽  
Induced Charge

THEORETICAL STUDY OF PHOTO-PHYSICAL PROCESSES IN 2-ARYL SUBSTITUTED INDOLES

2012 ◽  
Vol 11 (06) ◽  
pp. 1311-1322
Author(s):  
ZILONG ZHENG ◽  
YI ZHAO ◽  
SHINKOH NANBU
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Photochemical Reaction ◽  
Theoretical Study ◽  
Intramolecular Charge Transfer ◽  
Ab Initio Method ◽  
Physical Processes ◽  
Strong Fluorescence ◽  
Neutral Compounds ◽  
Linear Reaction

Ab initio method is used to figure out the structures and photo-physical processes of 2-aryl substituted indoles, 2-phenylindole (2PI), 2-naphthylindole (2NI), and 2-anthracenylindole (2AI), synthesized experimentally with strong fluorescence. The results show that the photoabsorption and fluorescence measured experimentally correspond to the monovalent anions deprotonated in the indole NH end, other than the neutral compounds. During the photochemical reaction, the angles between the planes of the indole and 2-aryl substituted moieties keep unchanged, but the photo-induced intramolecular charge transfer can immediately occur in the anions. Furthermore, the photo-physical processes after photoexcitation are analyzed by using a linear reaction coordinate.

scholarly journals Role of the Charge-Transfer State in Reduced Langevin Recombination in Organic Solar Cells: A Theoretical Study

2015 ◽  
Vol 119 (47) ◽  
pp. 26588-26597 ◽  
Author(s):  
Yiming Liu ◽  
Karin Zojer ◽  
Benny Lassen ◽  
Jakob Kjelstrup-Hansen ◽  
Horst-Günter Rubahn ◽  
...  
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Organic Solar Cells ◽  
Theoretical Study ◽  
Charge Transfer State ◽  
Transfer State

Ab Initio Multiple Spawning Dynamics of Excited Butadiene: Role of Charge Transfer

2009 ◽  
Vol 113 (46) ◽  
pp. 12815-12824 ◽  
Author(s):  
Benjamin G. Levine ◽  
Todd J. Martínez
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Multiple Spawning

Effects of orientation at the phthalocyanine–CdSe interface on the electron transfer characteristics

2017 ◽  
Vol 19 (16) ◽  
pp. 10511-10517 ◽  
Author(s):  
V. V. Golovanov ◽  
B. V. Nazarchuk ◽  
V. V. Golovanova ◽  
N. V. Tkachenko ◽  
T. T. Rantala
Keyword(s):  
Quantum Dots ◽  
Electron Transfer ◽  
Charge Transfer ◽  
Theoretical Study ◽  
Cdse Quantum Dots ◽  
Photoinduced Charge Transfer ◽  
Transfer Characteristics ◽  
Phthalocyanine Molecule ◽  
Photoinduced Charge

A theoretical study of a phthalocyanine molecule anchored on CdSe quantum dots demonstrated strong orientational effects and the important role of a linker in the photoinduced charge transfer between the components.

Mechanistic insight into H2-mediated Ni surface diffusion and deposition to form branched Ni nanocrystals: a theoretical study

2020 ◽  
Vol 22 (41) ◽  
pp. 23869-23877
Author(s):  
Yan Li ◽  
Ning Liu ◽  
Chengna Dai ◽  
Ruinian Xu ◽  
Bin Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio ◽  
Surface Diffusion ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
Mechanistic Insight ◽  
Insight Into

Present work investigates the kinetic role of H2 during Ni surface diffusion and deposition to generate branched Ni nanostructures by employing density functional theory (DFT) calculations and ab initio molecule dynamic (AIMD) simulations.

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