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Catalysis

Working Paper

Linear Free Energy Relationships for Transition Metal Complex Chemistry: Opportunity or Pipe Dream?

Zhenzhuo Lan, Shaama Mallikarjun Sharada

Version 1 posted 29 November 2019

2,492

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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

612

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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

458

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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

564

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Theoretical and Computational Chemistry

Working Paper

A simple, efficient and universal energy decomposition analysis method based on dispersion-corrected density functional theory

Tian Lu, Qinxue Chen

Version 1 posted 27 June 2023

1,807

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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

757

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Theoretical and Computational Chemistry

Working Paper

Origins of Offset-Stacking in Porous Frameworks

Montgomery Gray, John Herbert

Version 1 posted 01 December 2022

299

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Theoretical and Computational Chemistry

Working Paper

Unraveling the Bürgi-Dunitz Angle with Precision: The Power of a Two-Dimensional Energy Decomposition Analysis

Israel Fernández, F. Matthias Bickelhaupt, Dennis Svatunek

Version 1 posted 16 August 2023

227

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Theoretical and Computational Chemistry

Working Paper

Developing Force Fields for Accurate Mg2+ and Triphosphate Interactions in ATP∙Mg2+ and GTP∙Mg2+ Complexes

Fangchen Hu, Yuwei Zhang, Pengfei Li, Ruibo Wu, Fei Xia

Version 2 posted 30 August 2024

404

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Theoretical and Computational Chemistry

Working Paper

Towards an Understanding of Linear Scaling Relations Through Energy Decomposition Analysis

Jesse Di Censo, Chance Lander, Zheng Pei, Tien Le, G. T. Kusun Kalhara Gunasooriya, Bin Wang, Yuezhi Mao, Yihan Shao

Version 1 posted 15 October 2024

124

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23 results in Energy decomposition analysis in Keywords: Energy decomposition analysis

Linear Free Energy Relationships for Transition Metal Complex Chemistry: Opportunity or Pipe Dream?

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

Computational Strategies to Probe CH Activation in Dioxo-Dicopper Complexes

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

A simple, efficient and universal energy decomposition analysis method based on dispersion-corrected density functional theory

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

Origins of Offset-Stacking in Porous Frameworks

Unraveling the Bürgi-Dunitz Angle with Precision: The Power of a Two-Dimensional Energy Decomposition Analysis

Developing Force Fields for Accurate Mg2+ and Triphosphate Interactions in ATP∙Mg2+ and GTP∙Mg2+ Complexes

Towards an Understanding of Linear Scaling Relations Through Energy Decomposition Analysis

23 results in Keywords: Energy decomposition analysis