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Organometallic Chemistry

Working Paper

Nickel-Catalyzed Anti-Markovnikov Hydroarylation of Unactivated Alkenes with Unactivated Arenes Facilitated by non-Covalent Interactions

Noam Saper, Akito Ohgi, David Small, Kazuhiko Semba, Yoshiaki Nakao, John Hartwig

Version 3 posted 03 July 2019

2,141

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Organometallic Chemistry

Working Paper

How Metallylenes Activate Small Molecules

Pascal Vermeeren, Michael T. Doppert, F. Matthias Bickelhaupt, Trevor Hamlin

Version 1 posted 27 January 2021

310

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Catalysis

Working Paper

Computational Analysis of Electron Transfer Kinetics for CO2 Reduction with Organic Photoredox Catalysts

Kareesa Kron, Samantha Gomez, Robert Cave, Shaama Mallikarjun Sharada

Version 1 posted 05 March 2020

548

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Catalysis

Working Paper

Computational Strategies to Probe CH Activation in Dioxo-Dicopper Complexes

Zhenzhuo Lan, Shaama Mallikarjun Sharada

Version 1 posted 22 August 2018

420

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Theoretical and Computational Chemistry

Working Paper

QTAIM-Based Local Potential Energy Model: Applications and Limitations to Quantify the Binding Energy of Intra/intermolecular Interactions

CAIO FIRME

Version 1 posted 13 July 2020

318

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Theoretical and Computational Chemistry

Working Paper

Characterization of Cisplatin/Membrane Interactions by QM/MM Energy Decomposition Analysis

Gustavo Cárdenas, Álvaro Pérez-Barcia, Marcos Mandado, Juan J. Nogueira

Version 3 posted 08 July 2021

516

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Theoretical and Computational Chemistry

Working Paper

Consistent Inclusion of Continuum Solvation in Energy Decomposition Analysis: Theory and Application to Molecular CO2 Reduction Catalysts

Yuezhi Mao, Matthias Loipersberger, Kareesa Kron, Jeffrey Derrick, Christopher Chang, Shaama Mallikarjun Sharada, Martin Head-Gordon

Version 1 posted 08 October 2020

339

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Theoretical and Computational Chemistry

Working Paper

On the existence of collective interactions

Jordi Poater, Pascal Vermeeren, Trevor A. Hamlin, F. Matthias Bickelhaupt, Miquel Solà

Version 1 posted 01 December 2022

150

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Theoretical and Computational Chemistry

Working Paper

Reply to “On the existence of collective interactions”

Vojtech Sadek, Shahin Sowlati-Hashjin, SeyedAbdolreza Sadjadi, Mikko Karttunen, Angel Martin-Pendas, Cina Foroutan-Nejad

Version 1 posted 30 January 2023

199

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Theoretical and Computational Chemistry

Working Paper

Mechanistic insights into the origins of selectivity in a Cu-catalyzed C–H amidation reaction

Alistair J. Sterling, Nicodemo R. Ciccia, Yifan Guo, John F. Hartwig, Martin Head-Gordon

Version 1 posted 08 December 2023

717

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Refine Search

18 results in Energy decomposition analysis in Keywords: Energy decomposition analysis

Nickel-Catalyzed Anti-Markovnikov Hydroarylation of Unactivated Alkenes with Unactivated Arenes Facilitated by non-Covalent Interactions

How Metallylenes Activate Small Molecules

Computational Analysis of Electron Transfer Kinetics for CO2 Reduction with Organic Photoredox Catalysts

Computational Strategies to Probe CH Activation in Dioxo-Dicopper Complexes

QTAIM-Based Local Potential Energy Model: Applications and Limitations to Quantify the Binding Energy of Intra/intermolecular Interactions

Characterization of Cisplatin/Membrane Interactions by QM/MM Energy Decomposition Analysis

Consistent Inclusion of Continuum Solvation in Energy Decomposition Analysis: Theory and Application to Molecular CO2 Reduction Catalysts

On the existence of collective interactions

Reply to “On the existence of collective interactions”

Mechanistic insights into the origins of selectivity in a Cu-catalyzed C–H amidation reaction

18 results in Keywords: Energy decomposition analysis