Non-adiabatic dynamics investigation of the radiationless decay mechanism of trans-urocanic acid in the S2 state

2016 ◽  
Vol 145 (4) ◽  
pp. 044316 ◽  
Author(s):  
Li Zhao ◽  
Pan-Wang Zhou ◽  
Guang-Jiu Zhao
Keyword(s):  
Urocanic Acid ◽  
Decay Mechanism ◽  
Adiabatic Dynamics ◽  
Radiationless Decay ◽  
S2 State

A Theoretical Study of the Radiationless Decay Mechanism of Cyclic Alkenes in the Lowest Triplet State

2000 ◽  
Vol 104 (22) ◽  
pp. 5366-5373 ◽  
Author(s):  
Markus Woeller ◽  
Stefan Grimme ◽  
Sigrid D. Peyerimhoff ◽  
David Danovich ◽  
Michael Filatov ◽  
...  
Keyword(s):  
Triplet State ◽  
Theoretical Study ◽  
Decay Mechanism ◽  
Radiationless Decay ◽  
Cyclic Alkenes

scholarly journals Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(A2Σ+) by H2

2021 ◽  
Author(s):  
Bin Zhao ◽  
Shanyu Han ◽  
Christopher L. Malbon ◽  
Uwe Manthe ◽  
David. R. Yarkony ◽  
...  
Keyword(s):  
Quantum Dynamics ◽  
Previous Analysis ◽  
Branching Ratio ◽  
Energy Matrix ◽  
Elastic Channel ◽  
Electronically Excited ◽  
Oppenheimer Approximation ◽  
Electronic Motion ◽  
Adiabatic Dynamics ◽  
Good Agreement

AbstractThe Born–Oppenheimer approximation, assuming separable nuclear and electronic motion, is widely adopted for characterizing chemical reactions in a single electronic state. However, the breakdown of the Born–Oppenheimer approximation is omnipresent in chemistry, and a detailed understanding of the non-adiabatic dynamics is still incomplete. Here we investigate the non-adiabatic quenching of electronically excited OH(A2Σ+) molecules by H2 molecules using full-dimensional quantum dynamics calculations for zero total nuclear angular momentum using a high-quality diabatic-potential-energy matrix. Good agreement with experimental observations is found for the OH(X2Π) ro-vibrational distribution, and the non-adiabatic dynamics are shown to be controlled by stereodynamics, namely the relative orientation of the two reactants. The uncovering of a major (in)elastic channel, neglected in a previous analysis but confirmed by a recent experiment, resolves a long-standing experiment–theory disagreement concerning the branching ratio of the two electronic quenching channels.

scholarly journals Molecular targets for the protodynamic action of cis-urocanic acid in human bladder carcinoma cells

BMC Cancer ◽  
2010 ◽  
Vol 10 (1) ◽  
Author(s):  
Emilia Peuhu ◽  
Aura Kaunisto ◽  
Jarmo K Laihia ◽  
Lasse Leino ◽  
John E Eriksson
Keyword(s):  
Bladder Carcinoma ◽  
Molecular Targets ◽  
Urocanic Acid ◽  
Carcinoma Cells ◽  
Human Bladder ◽  
Bladder Carcinoma Cells

Effects of two algicidal substances, ortho-tyrosine and urocanic acid, on the growth and physiology of Heterosoigma akashiwo

2021 ◽  
Vol 284 ◽  
pp. 117004
Author(s):  
Honglin Quan ◽  
Yuan Zhang ◽  
Pinghe Yin ◽  
Ling Zhao
Keyword(s):  
Urocanic Acid

scholarly journals Nonadiabatic dynamics with quantum nuclei: simulating charge transfer with ring polymer surface hopping

2020 ◽  
Vol 221 ◽  
pp. 501-525 ◽  
Author(s):  
Soumya Ghosh ◽  
Samuele Giannini ◽  
Kevin Lively ◽  
Jochen Blumberger
Keyword(s):  
Charge Transfer ◽  
Polymer Surface ◽  
Nonadiabatic Dynamics ◽  
Surface Hopping ◽  
Different Temperatures ◽  
Ring Polymer ◽  
Adiabatic Dynamics

Exploring effects of quantizing nuclei in non-adiabatic dynamics for simulating charge transfer in a dimer of “ethylene-like-molecules” at different temperatures.

A Theoretical Study of the Low-Lying Excited States oftrans- andcis-Urocanic Acid

1999 ◽  
Vol 103 (48) ◽  
pp. 9864-9871 ◽  
Author(s):  
Christopher S. Page ◽  
Manuela Merchán ◽  
Luis Serrano-Andrés ◽  
Massimo Olivucci
Keyword(s):  
Excited States ◽  
Theoretical Study ◽  
Urocanic Acid
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