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Theoretical and Computational Chemistry

Working Paper

Tracing Ultrafast Photo-Dissociation Pathways in Phenol: Transient X-ray Absorption Signatures

Guoyan Ge, Sheng-Yu Wang, Weijie Hua

Version 1 posted 29 May 2024

458

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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

208

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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

521

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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

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

766

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5

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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

511

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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

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

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

630

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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

608

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Refine Search

23 results in conical intersection in Keywords: conical intersection

Tracing Ultrafast Photo-Dissociation Pathways in Phenol: Transient X-ray Absorption Signatures

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

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

The Photoisomerization Pathway(s) of Push-Pull Phenylazoheteroarenes

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

Tuning the Thermal Stability and Photoisomerization of Azoheteroarenes through Macrocycle Strain

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

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

23 results in Keywords: conical intersection