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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

498

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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

615

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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

1,070

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Theoretical and Computational Chemistry

Working Paper

Analytical Derivatives of the Individual State Energies in Ensemble Density Functional Theory Method: II. Implementation on Graphical Processing Units (GPUs)

Fang Liu, Michael Filatov, Todd J. Martínez

Version 1 posted 12 April 2019

760

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5

Citations

Organic Chemistry

Working Paper

The Photoisomerization Pathway(s) of Push-Pull Phenylazoheteroarenes

Sergi Vela, Clemence Corminboeuf

Version 1 posted 29 April 2020

616

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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

429

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Physical Chemistry

Working Paper

Conical intersection and coherent vibrational dynamics in alkyl iodides captured by attosecond transient absorption spectroscopy

Kristina Chang, Han Wang, Sonia Marggi Poullain, Jesus Gonzalez-Vazquez, Luis Banares, David Prendergast, Daniel Neumark, Stephen Leone

Version 1 posted 23 February 2022

432

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Theoretical and Computational Chemistry

Working Paper

Theoretical insight into adenine-uracil and adenine-thymine photodeactivation mechanisms.

Kinga Szkaradek, Robert Góra

Version 1 posted 16 July 2024

72

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Theoretical and Computational Chemistry

Working Paper

Conical Intersection Accessibility Dictates Brightness in Red Fluorescent Proteins

Elisa Pieri, Alice R. Walker, Mingning Zhu, Todd J. Martínez

Version 1 posted 07 November 2023

341

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2

Citations

Physical Chemistry

Working Paper

Minimum Energy Conical Intersection Optimization Using DFT/MRCI(2)

Tzu Yu Wang, Simon P. Neville, Michael S. Schuurman

Version 2 posted 11 November 2024

141

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Refine Search

23 results in Conical Intersection in Keywords: Conical Intersection

Tuning the Thermal Stability and Photoisomerization of Azoheteroarenes through Macrocycle Strain

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

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

Analytical Derivatives of the Individual State Energies in Ensemble Density Functional Theory Method: II. Implementation on Graphical Processing Units (GPUs)

The Photoisomerization Pathway(s) of Push-Pull Phenylazoheteroarenes

Polariton Induced Conical Intersection and Berry Phase

Conical intersection and coherent vibrational dynamics in alkyl iodides captured by attosecond transient absorption spectroscopy

Theoretical insight into adenine-uracil and adenine-thymine photodeactivation mechanisms.

Conical Intersection Accessibility Dictates Brightness in Red Fluorescent Proteins

Minimum Energy Conical Intersection Optimization Using DFT/MRCI(2)

23 results in Keywords: Conical Intersection