Ab Initio Study of Internal Conversion through S1/S2 and S2/S3 Conical Intersections of 6-Acetyl-2-(N,N-dimethylamino)naphthalene

2015 ◽  
Vol 44 (12) ◽  
pp. 1753-1755
Author(s):  
Tomotaka Kunisada ◽  
Hiroshi Ushiyama ◽  
Koichi Yamashita
Keyword(s):  
Ab Initio ◽  
Internal Conversion ◽  
Ab Initio Study ◽  
Conical Intersections

scholarly journals Ab Initio Study of Potential Ultrafast Internal Conversion Routes in Oxybenzone, Caffeic Acid, and Ferulic Acid: Implications for Sunscreens

2014 ◽  
Vol 118 (51) ◽  
pp. 11999-12010 ◽  
Author(s):  
Tolga N. V. Karsili ◽  
Barbara Marchetti ◽  
Michael N. R. Ashfold ◽  
Wolfgang Domcke
Keyword(s):  
Ferulic Acid ◽  
Ab Initio ◽  
Caffeic Acid ◽  
Internal Conversion ◽  
Ab Initio Study

Ab initio molecular dynamics of thiophene: the interplay of internal conversion and intersystem crossing

2017 ◽  
Vol 19 (37) ◽  
pp. 25662-25670 ◽  
Author(s):  
Thomas Schnappinger ◽  
Patrick Kölle ◽  
Marco Marazzi ◽  
Antonio Monari ◽  
Leticia González ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Internal Conversion ◽  
Ab Initio Molecular Dynamics ◽  
Intersystem Crossing ◽  
Conical Intersections ◽  
Open Ring ◽  
Ring Structures ◽  
Long Life

Ab initio on-the-fly molecular dynamics reveals that excited thiophene decays via low lying conical intersections and via intersystem crossing. Open-ring structures are responsible for the observed long life times.

Conical intersections involving the dissociative1πσ* state in 9H-adenine: a quantum chemical ab initio study

2007 ◽  
Vol 9 (17) ◽  
pp. 2075-2084 ◽  
Author(s):  
Wilfredo Credo Chung ◽  
Zhenggang Lan ◽  
Yukiyoshi Ohtsuki ◽  
Noriyuki Shimakura ◽  
Wolfgang Domcke ◽  
...  
Keyword(s):  
Ab Initio ◽  
Quantum Chemical ◽  
Ab Initio Study ◽  
Conical Intersections

An Ab Initio Study of the Excited States, Isomerization Energy Profiles and Conical Intersections of a Chiral Cyclohexylidene Derivative

2007 ◽  
Vol 111 (2) ◽  
pp. 238-243 ◽  
Author(s):  
Marko Schreiber ◽  
Mario Barbatti ◽  
Shmuel Zilberg ◽  
Hans Lischka ◽  
Leticia González
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Ab Initio Study ◽  
Conical Intersections ◽  
Energy Profiles ◽  
Isomerization Energy

An ab initio study of Se-reacted GaAs(0 0 1) surfaces

1998 ◽  
Vol 184-185 (1-2) ◽  
pp. 80-84 ◽  
Author(s):  
W Faschinger
Keyword(s):  
Ab Initio ◽  
Ab Initio Study

Carrier Transport in 2-D Materials: an Ab Initio Study

2019 ◽  
Author(s):  
Mathieu Luisier ◽  
Aron Szabo ◽  
Cedric Klinkert ◽  
Christian Stieger ◽  
Martin Rau ◽  
...  
Keyword(s):  
Ab Initio ◽  
Carrier Transport ◽  
Ab Initio Study
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