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Theoretical and Computational Chemistry

Working Paper

Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces: A Molecular Orbital Perspective

Ishita Bhattacharjee, Debashree Ghosh, Ankan Paul

Version 1 posted 26 December 2019

450

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Theoretical and Computational Chemistry

Working Paper

ONIOM(QM:QM') Electrostatic Embedding Schemes for Photochemistry in Molecular Crystals

Miguel Rivera, Michael Dommett, Rachel Crespo Otero

Version 1 posted 21 November 2018

655

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Theoretical and Computational Chemistry

Working Paper

A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction

Hugh G. A. Burton, Alex Thom

Version 1 posted 08 May 2019

704

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Materials Science

Working Paper

The role of conical intersections on the efficiency of fluorescent organic molecular crystals

Miguel Rivera, Ljiljana Stojanovic, Rachel Crespo Otero

Version 2 posted 14 December 2020

888

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Theoretical and Computational Chemistry

Working Paper

Machine learned calibrations to high-throughput molecular excited state calculations

Shomik Verma, Miguel Rivera, David O. Scanlon, Aron Walsh

Version 2 posted 01 March 2022

529

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Theoretical and Computational Chemistry

Working Paper

Benchmarking aspects of ab initio fragment models for accurate excimer potential energy surfaces

Bónis Barcza, Ádám B. Szirmai, John F. Stanton, Attila Tajti, Péter G. Szalay

Version 4 posted 10 May 2023

395

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Theoretical and Computational Chemistry

Review

Anti-Kasha Fluorescence in Molecular Entities: The Central Role of the Electron-Vibrational Coupling

Koen Veys, Daniel Escudero

Version 1 posted 07 July 2022

968

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Excited-state energy component analysis for molecules - Why the lowest excited state is not always the HOMO-LUMO transition

Patrick Kimber, Felix Plasser

Version 1 posted 31 January 2023

664

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Physical Chemistry

Working Paper

Aggregation Induced Emission in the Tetraphenylthiophene Crystal: The Role of Triplet States

Ljiljana Stojanovic, Rachel Crespo Otero

Version 1 posted 26 May 2020

520

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Theoretical and Computational Chemistry

Working Paper

The Newton-X platform: new software developments for surface hopping and nuclear ensembles

Mario BARBATTI, Mattia Bondanza, Rachel Crespo-Otero, Baptiste Demoulin, Pavlo Dral, Giovanni Granucci, Fabris Kossoski, Hans Lischka, Benedetta Mennucci, Saikat Mukherjee, Marek Pederzoli, Maurizio Persico, Max Pinheiro Jr, Jiri Pittner, Felix Plasser, Eduarda Sangiogo Gil, Lijljana Stojanovic

Version 1 posted 11 August 2022

398

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66 results in Excited States in Keywords: Excited States

Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces: A Molecular Orbital Perspective

ONIOM(QM:QM') Electrostatic Embedding Schemes for Photochemistry in Molecular Crystals

A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction

The role of conical intersections on the efficiency of fluorescent organic molecular crystals

Machine learned calibrations to high-throughput molecular excited state calculations

Benchmarking aspects of ab initio fragment models for accurate excimer potential energy surfaces

Anti-Kasha Fluorescence in Molecular Entities: The Central Role of the Electron-Vibrational Coupling

Excited-state energy component analysis for molecules - Why the lowest excited state is not always the HOMO-LUMO transition

Aggregation Induced Emission in the Tetraphenylthiophene Crystal: The Role of Triplet States

The Newton-X platform: new software developments for surface hopping and nuclear ensembles

66 results in Keywords: Excited States