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Organic Chemistry

Working Paper

Origin of Increased Reactivity in Rhenium-Mediated Cycloadditions of Tetrazines

Aneta Turlik, Kendall N. Houk, Dennis Svatunek

Version 1 posted 02 July 2021

410

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Inorganic Chemistry

Working Paper

Cobalt Metal ALD: Understanding the Mechanism and Role of Zink Alkyl Precursors as Reductants for Low Resistivity Co Thin Films

David Zanders, Ji Liu, Jorit Obenlüneschloß, Claudia Bock, Detlef Rogalla, Lukas Mai, Michael Nolan, Sean Barry, Anjana Devi

Version 1 posted 16 March 2021

726

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Organometallic Chemistry

Working Paper

Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex

Pascal Friederich, Gabriel dos Passos Gomes, Riccardo De Bin, Alan Aspuru-Guzik, David Balcells

Version 1 posted 27 November 2019

1,643

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Theoretical and Computational Chemistry

Working Paper

Quantum Chemical Calculations of Lithium-Ion Battery Electrolyte and Interphase Species

Evan Walter Clark Spotte-Smith, Samuel Blau, Xiaowei Xie, Hetal Patel, Mingjian Wen, Brandon Wood, Shyam Dwaraknath, Kristin Persson

Version 3 posted 21 May 2021

1,174

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1

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Materials Science

Working Paper

LUNAR: Automated Input Generation and Analysis for Reactive LAMMPS Simulations

Josh Kemppainen, Jacob Gissinger, S. Gowtham, Gregory Odegard

Version 1 posted 29 April 2024

315

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Theoretical and Computational Chemistry

Working Paper

Unveiling CO2 reactivity with data-driven methods

Maike Eckhoff, Kerstin L. Bublitz, Jonny Proppe

Version 1 posted 19 November 2024

22

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Inorganic Chemistry

Working Paper

Gauging Iron-Sulfur Cubane Reactivity from Covalency: Trends with Oxidation State

Liam Grunwald, Daniel Abbott, Victor Mougel

Version 1 posted 15 December 2023

286

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Theoretical and Computational Chemistry

Working Paper

Repurposing Quantum Chemical Descriptor Datasets for on-the-Fly Generation of Informative Reaction Representations: Application to Hydrogen Atom Transfer Reactions

Javier Alfonso-Ramos, Rebecca Neeser, Thijs Stuyver

Version 1 posted 07 December 2023

280

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Theoretical and Computational Chemistry

Working Paper

Automated exploration of the conformational degrees of freedom along reaction profiles - driving a FASTCAR

Oscar Gayraud, Bastien Courbière, Frédéric Guégan

Version 2 posted 26 April 2024

223

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Catalysis

Working Paper

A Porphyrin-Based Molecular Cage Guided by Designed Local-Electric Field Is Highly Selective and Efficient

Shakir Ali Siddiqui, Sason Shaik, Surajit Kalita, Kshatresh Dubey

Version 1 posted 29 August 2023

240

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30 results in Reactivity in Keywords: Reactivity

Origin of Increased Reactivity in Rhenium-Mediated Cycloadditions of Tetrazines

Cobalt Metal ALD: Understanding the Mechanism and Role of Zink Alkyl Precursors as Reductants for Low Resistivity Co Thin Films

Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex

Quantum Chemical Calculations of Lithium-Ion Battery Electrolyte and Interphase Species

LUNAR: Automated Input Generation and Analysis for Reactive LAMMPS Simulations

Unveiling CO2 reactivity with data-driven methods

Gauging Iron-Sulfur Cubane Reactivity from Covalency: Trends with Oxidation State

Repurposing Quantum Chemical Descriptor Datasets for on-the-Fly Generation of Informative Reaction Representations: Application to Hydrogen Atom Transfer Reactions

Automated exploration of the conformational degrees of freedom along reaction profiles - driving a FASTCAR

A Porphyrin-Based Molecular Cage Guided by Designed Local-Electric Field Is Highly Selective and Efficient

30 results in Keywords: Reactivity