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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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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

345

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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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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

Correlation Between NMR Coupling Constants and σ-Donating Properties of N-Heterocyclic Carbenes and Their Derivatives

Radhika Gupta, Gilles Frison

Version 3 posted 11 November 2024

224

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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

Demystifying hydridic hydrogen bonds using energy decomposition analysis

David W. Roberts, Yuezhi Mao

Version 1 posted 17 June 2024

117

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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

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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23 results in Energy Decomposition Analysis in Keywords: Energy Decomposition Analysis

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

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

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

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

Correlation Between NMR Coupling Constants and σ-Donating Properties of N-Heterocyclic Carbenes and Their Derivatives

Origins of Offset-Stacking in Porous Frameworks

Demystifying hydridic hydrogen bonds using energy decomposition analysis

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

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

23 results in Keywords: Energy Decomposition Analysis