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Theoretical and Computational Chemistry

Working Paper

Nanosecond Photodynamics Simulations of a Cis-Trans Isomerization Are Enabled by Machine Learning

Jingbai Li, Patrick Reiser, André Eberhard, Pascal Friederich, Steven Lopez

Version 1 posted 05 October 2020

656

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1

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Physical Chemistry

Working Paper

On the Nature of Bonding in the Photochemical Addition of Two Ethylenes: C-C Bond Formation in the Excited State?

Cristian Guerra, Leandro Ayarde-Henriquez, Mario Duque-Noreña, Carlos Cardenas, Patricia Pérez, Eduardo Chamorro

Version 1 posted 01 June 2021

313

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Theoretical and Computational Chemistry

Working Paper

On-the-fly Symmetrical Quasi-classical Dynamics with Meyer-Miller Mapping Hamiltonian for the Treatment of Nonadiabatic Dynamics at Conical Intersections

Deping Hu, Yu Xie, Jiawei Peng, Zhenggang Lan

Version 2 posted 15 April 2021

630

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Physical Chemistry

Working Paper

A Theoretical Stereoselectivity Model of Photochemical Denitrogenations of Diazoalkanes Towards Strained 1,3-Dihalogenated Bicyclobutanes

Jingbai Li, Rachel Stein, Steven Lopez

Version 1 posted 03 December 2020

356

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Organic Chemistry

Working Paper

The Photoisomerization Pathway(s) of Push-Pull Phenylazoheteroarenes

Sergi Vela, Clemence Corminboeuf

Version 1 posted 29 April 2020

626

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Theoretical and Computational Chemistry

Working Paper

New insight to the catechol photochemistry: The role of different monomer and dimer configurations in radiationless decay of S1 electronic excited state

Attila Bende, Alex-Adrian Farcas, Alexandra Falamas, Anca Petran

Version 1 posted 14 September 2022

211

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Theoretical and Computational Chemistry

Working Paper

Nonadiabatic dynamics with spin-flip versus linear-response time-dependent density functional theory: A case study for the protonated Schiff base C5H6NH2+

Xing Zhang, John Herbert

Version 1 posted 08 July 2021

261

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Theoretical and Computational Chemistry

Working Paper

Polariton Induced Conical Intersection and Berry Phase

Marwa Farag, Arkajit Mandal, Pengfei Huo

Version 1 posted 01 March 2021

434

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Physical Chemistry

Working Paper

Tuning the Thermal Stability and Photoisomerization of Azoheteroarenes through Macrocycle Strain

Sergi Vela, Alan Scheidegger, Raimon Fabregat, Clemence Corminboeuf

Version 2 posted 26 August 2020

512

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Earth, Space, and Environmental Chemistry

Working Paper

Structural Causes of Singlet/triplet Preferences of Norrish Type II Reactions in Carbonyls

Keiran Rowell, Scott Kable, Meredith J. T. Jordan

Version 1 posted 11 September 2020

1,111

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23 results in Conical intersection in Keywords: Conical intersection

Nanosecond Photodynamics Simulations of a Cis-Trans Isomerization Are Enabled by Machine Learning

On the Nature of Bonding in the Photochemical Addition of Two Ethylenes: C-C Bond Formation in the Excited State?

On-the-fly Symmetrical Quasi-classical Dynamics with Meyer-Miller Mapping Hamiltonian for the Treatment of Nonadiabatic Dynamics at Conical Intersections

A Theoretical Stereoselectivity Model of Photochemical Denitrogenations of Diazoalkanes Towards Strained 1,3-Dihalogenated Bicyclobutanes

The Photoisomerization Pathway(s) of Push-Pull Phenylazoheteroarenes

New insight to the catechol photochemistry: The role of different monomer and dimer configurations in radiationless decay of S1 electronic excited state

Nonadiabatic dynamics with spin-flip versus linear-response time-dependent density functional theory: A case study for the protonated Schiff base C5H6NH2+

Polariton Induced Conical Intersection and Berry Phase

Tuning the Thermal Stability and Photoisomerization of Azoheteroarenes through Macrocycle Strain

Structural Causes of Singlet/triplet Preferences of Norrish Type II Reactions in Carbonyls

23 results in Keywords: Conical intersection