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Catalysis

Working Paper

An Information-Rich Graphical Representation of Catalytic Cycles

James McFarlane, Brett Henderson, Sofia Donnecke, J Scott McIndoe

Version 1 posted 31 May 2019

664

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2

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Physical Chemistry

Working Paper

Bimodal Evans−Polanyi Relationships in Hydrogen Atom Transfer from C(sp3)--H Bonds to the Cumyloxyl Radical. A Combined Time-Resolved Kinetic and Computational Study

Michela Salamone, Marco Galeotti, Eduardo Romero-Montalvo, Jeffrey van Santen, Benjamin Groff, James Mayer, Gino DiLabio, Massimo Bietti

Version 1 posted 13 July 2021

350

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Catalysis

Working Paper

Method to Predict Reagents in Iridium-Based Photoredox Catalysis

Antoine Juneau, Taylor O. Hope, Jason Malenfant, Mihai Mesko, Jacob A. Mcneill, Mathieu Frenette

Version 1 posted 07 October 2020

988

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1

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Theoretical and Computational Chemistry

Working Paper

Reliable Gas Phase Reaction Rates at Affordable Cost by Means of the Parameter-Free junChS-F12 Model Chemistry

Vincenzo Barone, Jacopo Lupi, Zoi Salta, Nicola Tasinato

Version 1 posted 08 May 2023

173

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Materials Science

Working Paper

Water-Accelerated Photo-oxidation of CH3NH3PbI3 Perovskite: Mechanism, rate orders, and rate constants

Timothy Siegler, Wiley Dunlap-Shohl, Yuhuan Meng, Wylie Kau, Preetham Sunkari, Chang-En Tsai, Zachary Armstrong, Yu-Chia Chen, David Beck, Marina Meila, Hugh Hillhouse

Version 2 posted 23 August 2021

713

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Theoretical and Computational Chemistry

Working Paper

Statistical Mechanics of Dimerizations and its Consequences for Small Systems

Ronen Zangi

Version 2 posted 27 September 2022

307

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Materials Chemistry

Working Paper

TADF mechanism in a carbene-copper emitter: Insights from the nuclear ensemble simulations

Laure de Thieulloy, Leonardo Evaristo de Sousa, Piotr de Silva

Version 1 posted 11 June 2024

184

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7 results in rate constants in Keywords: rate constants

An Information-Rich Graphical Representation of Catalytic Cycles

Bimodal Evans−Polanyi Relationships in Hydrogen Atom Transfer from C(sp3)--H Bonds to the Cumyloxyl Radical. A Combined Time-Resolved Kinetic and Computational Study

Method to Predict Reagents in Iridium-Based Photoredox Catalysis

Reliable Gas Phase Reaction Rates at Affordable Cost by Means of the Parameter-Free junChS-F12 Model Chemistry

Water-Accelerated Photo-oxidation of CH3NH3PbI3 Perovskite: Mechanism, rate orders, and rate constants

Statistical Mechanics of Dimerizations and its Consequences for Small Systems

TADF mechanism in a carbene-copper emitter: Insights from the nuclear ensemble simulations

7 results in Keywords: rate constants