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Organic Chemistry

Working Paper

Experimentally Delineating the Catalytic Effect of a Single Water Molecule in the Photochemical Rearrangement of the Phenylperoxy Radical to the Oxepin-2(5H)-one-5-yl Radical

Artur Mardyukov, Federico Hernandez, Lijuan Song, Rachel Crespo-Otero, Peter Richard Schreiner

Version 1 posted 12 March 2024

198

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Theoretical and Computational Chemistry

Working Paper

Molecular Graph Transformer: Stepping Beyond ALIGNN Into Long-Range Interactions

Marco Anselmi, Greg Slabaugh, Rachel Crespo-Otero, Devis Di Tommaso

Version 1 posted 22 January 2024

343

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Inorganic Chemistry

Working Paper

Protect to Detect: A Golgi Apparatus Targeted Probe to Image Mobile Zinc Through the Use of a Lipophilic Cell-Labile Protecting Group Strategy

Le Fang, Rachel Crespo Otero, Christopher Jones, Mike Watkinson

Version 1 posted 23 October 2020

387

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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

666

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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

535

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Theoretical and Computational Chemistry

Working Paper

Fromage: A Library for the Study of Molecular Crystal Excited States at the Aggregate Scale

Miguel Rivera, Michael Dommett, Amir Sidat, Warda Rahim, Rachel Crespo Otero

Version 1 posted 10 September 2019

657

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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

430

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Organic Chemistry

Working Paper

Multiconfigurational calculations and photodynamics describe norbornadiene photochemistry

Federico Hernandez, Jordan Cox, Jingbai Li, Rachel Crespo-Otero, Steven Lopez

Version 2 posted 23 November 2022

434

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Theoretical and Computational Chemistry

Working Paper

Excited State Mechanisms in Crystalline Carbazole: The Role of Aggregation and Isomeric Defects

Federico J. Hernández, Rachel Crespo Otero

Version 1 posted 19 May 2021

407

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Materials Chemistry

Working Paper

Dual-State Emission in Molecular Rotors with Reorientable Benzotriazole Acceptors

Lizbeth Rodríguez-Cortés, Federico Hernández, Mario Rodríguez, Rubén Toscano, Arturo Jiménez-Sánchez, Rachel Crespo-Otero, Braulio Rodríguez-Molina

Version 1 posted 22 October 2021

400

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17 results in Rachel Crespo-Otero in Authors: Rachel Crespo-Otero

Experimentally Delineating the Catalytic Effect of a Single Water Molecule in the Photochemical Rearrangement of the Phenylperoxy Radical to the Oxepin-2(5H)-one-5-yl Radical

Molecular Graph Transformer: Stepping Beyond ALIGNN Into Long-Range Interactions

Protect to Detect: A Golgi Apparatus Targeted Probe to Image Mobile Zinc Through the Use of a Lipophilic Cell-Labile Protecting Group Strategy

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

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

Fromage: A Library for the Study of Molecular Crystal Excited States at the Aggregate Scale

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

Multiconfigurational calculations and photodynamics describe norbornadiene photochemistry

Excited State Mechanisms in Crystalline Carbazole: The Role of Aggregation and Isomeric Defects

Dual-State Emission in Molecular Rotors with Reorientable Benzotriazole Acceptors

17 results in Authors: Rachel Crespo-Otero