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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

725

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5

Citations

Theoretical and Computational Chemistry

Working Paper

Four Resonance Structures Elucidate Double-Bond Isomerisation of a Biological Chromophore

Evgeniy Gromov, Tatiana Domratcheva

Version 1 posted 19 February 2020

586

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Theoretical and Computational Chemistry

Working Paper

Equation-of-Motion Coupled-Cluster Method with Double Electron-Attaching Operators: Theory, Implementation, and Benchmarks

Sahil Gulania, Eirik Fadum Kjønstad, John F. Stanton, Henrik Koch, Anna Krylov

Version 2 posted 28 December 2020

477

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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

325

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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

410

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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

279

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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

593

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1

Citations

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

548

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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

459

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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

583

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20 results in conical intersection in Keywords: conical intersection

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

Four Resonance Structures Elucidate Double-Bond Isomerisation of a Biological Chromophore

Equation-of-Motion Coupled-Cluster Method with Double Electron-Attaching Operators: Theory, Implementation, and Benchmarks

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

Polariton Induced Conical Intersection and Berry Phase

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

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

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

Tuning the Thermal Stability and Photoisomerization of Azoheteroarenes through Macrocycle Strain

The Photoisomerization Pathway(s) of Push-Pull Phenylazoheteroarenes

20 results in Keywords: conical intersection