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Theoretical and Computational Chemistry

Working Paper

Nitrogen K-edge X-ray absorption Spectra of Ammonium and Ammonia in Water Solution: Assessing the Performance of Polarizable Embedding Coupled Cluster Methods

Peter Reinholdt, Marta L. Vidal, Jacob Kongsted, Marcella Iannuzzi, Sonia Coriani, Michael Odelius

Version 1 posted 25 June 2021

320

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Inorganic Chemistry

Working Paper

Hydration dynamics gives the distinctive brown color in the "brown ring" nitrate test

Ambar Banerjee, Michael R. Coates, Michael Odelius

Version 2 posted 05 October 2021

1,265

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Physical Chemistry

Working Paper

Simulating fluorine K-edge resonant inelastic X-ray scattering of sulfur hexafluoride and the effect of dissociative dynamics

Ambar Banerjee, Vinícius Vaz da Cruz, Victor Ekholm, Conny Såthe, Jan-Erik Rubensson, Nina Ignatova, Faris Gel’mukhanov, Michael Odelius

Version 1 posted 21 April 2023

222

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Materials Science

Working Paper

X-ray induced ultrafast charge transfer in thiophene-based conjugated polymers controlled by core-hole clock spectroscopy

Nicolas Velasquez, Fernanda Brandalise Nunes, Oksana Travnikova, Iyas Ismail, Renaud Guillemin, Jessica B. Martins, Denis Céolin, Loïc Journel, Laure Fillaud, Dimitris Koulentianos, Chinnathambi Kamal, Ralph Püttner, Maria Novella Piancastelli, Marc Simon, Michael Odelius, Marcella Iannuzzi, Tatiana Marchenko

Version 1 posted 21 July 2023

187

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Inorganic Chemistry

Working Paper

Theoretical Investigation of Transient Species following Photodissociation of Ironpentacarbonyl in Ethanol Solution

Michael R. Coates, Ambar Banerjee, Raphael M. Jay, Philippe Wernet, Michael Odelius

Version 1 posted 19 March 2024

91

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1

Citations

Organometallic Chemistry

Working Paper

Tracking C-H activation with orbital resolution

Raphael Jay, Ambar Banerjee, Torsten Leitner, Ru-Pan Wang, Jessica Harich, Robert Stefanuik, Hampus Wikmark, Michael Coates, Emma Beale, Victoria Kabanova, Abdullah Kahraman, Anna Wach, Dmitry Ozerov, Christopher Arrell, Philip Johnson, Camelia Borca, Claudio Cirelli, Camila Bacellar, Christopher Milne, Nils Huse, Grigory Smolentsev, Thomas Huthwelker, Michael Odelius, Philippe Wernet

Version 1 posted 17 January 2023

552

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1

Citations

Physical Chemistry

Working Paper

Real-space Observation of a Transition Metal Complex Dissociation and Energy Redistribution

Aviad Schori, Elisa Biasin, Ambar Banerjee, Sébastien Boutet, Philip H. Bucksbaum, Sergio Carbajo, Kelly J. Gaffney, James Glownia, Robert Hartsock, Kathryn Ledbetter, Andreas Kaldun, Jason E. Koglin, Kristjan Kunnus, Thomas J. Lane, Mengning Liang, Michael P. Minitti, Jordan T. O’Neal, Robert M. Parrish, Frederic Poitevin, Jennifer M. Ruddock, Silke Nelson, Brian Stankus, Peter M. Weber, Thomas J.A. Wolf, Michael Odelius, Adi Natan

Version 1 posted 29 August 2024

313

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Inorganic Chemistry

Working Paper

Accessing Metal-Specific Orbital Interactions in C-H Activation using Resonant Inelastic X-ray Scattering

Ambar Banerjee, Raphael M. Jay, Torsten Leitner, Ru-Pan Wang, Jessica Harich, Robert Stefanuik, Michael R. Coates, Emma V. Beale, Victoria Kabanova, Abdullah Kahraman, Anna Wach, Dmitry Ozerov, Christopher Arrell, Christopher Milne, Philip J. M. Johnson, Claudio Cirelli, Camila Bacellar, Nils Huse, Michael Odelius, Philippe Wernet

Version 1 posted 26 July 2023

297

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Organometallic Chemistry

Working Paper

Photochemical Formation and Electronic Structure of an Alkane 𝜎-Complex from Time-Resolved Optical and X-ray Absorption Spectroscopy

Raphael Jay, Michael R. Coates, Huan Zhao, Marc-Oliver Winghart, Peng Han, Ru-Pan Wang, Jessica Harich, Ambar Banerjee, Hampus Wikmark, Mattis Fondell, Erik T. J. Nibbering, Michael Odelius, Nils Huse, Philippe Wernet

Version 1 posted 09 February 2024

331

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Theoretical and Computational Chemistry

Working Paper

Photoinduced bond oscillations in ironpentacarbonylFe(CO)5 give delayed, synchronous bursts of carbonmonoxide(CO) release

Ambar Banerjee, Michael R. Coates, Markus Kowalewski, Hampus Wikmark, Raphael M. Jay, Philippe Wernet, Michael Odelius

Version 2 posted 12 July 2021

427

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11 results in Michael Odelius in Authors: Michael Odelius

Nitrogen K-edge X-ray absorption Spectra of Ammonium and Ammonia in Water Solution: Assessing the Performance of Polarizable Embedding Coupled Cluster Methods

Hydration dynamics gives the distinctive brown color in the "brown ring" nitrate test

Simulating fluorine K-edge resonant inelastic X-ray scattering of sulfur hexafluoride and the effect of dissociative dynamics

X-ray induced ultrafast charge transfer in thiophene-based conjugated polymers controlled by core-hole clock spectroscopy

Theoretical Investigation of Transient Species following Photodissociation of Ironpentacarbonyl in Ethanol Solution

Tracking C-H activation with orbital resolution

Real-space Observation of a Transition Metal Complex Dissociation and Energy Redistribution

Accessing Metal-Specific Orbital Interactions in C-H Activation using Resonant Inelastic X-ray Scattering

Photochemical Formation and Electronic Structure of an Alkane 𝜎-Complex from Time-Resolved Optical and X-ray Absorption Spectroscopy

Photoinduced bond oscillations in ironpentacarbonylFe(CO)5 give delayed, synchronous bursts of carbonmonoxide(CO) release

11 results in Authors: Michael Odelius