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Theoretical and Computational Chemistry

Working Paper

Energy Decomposition Analysis for excited states: An Extension based on TDDFT

Florian Kreuter, Ralf Tonner-Zech

Version 1 posted 20 November 2024

216

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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

703

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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

836

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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

215

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Theoretical and Computational Chemistry

Working Paper

Substituent and heteroatom effects on parallel-displaced pi-stacking: Further evidence that short-range pi-pi interactions are not under electrostatic control

Brandon Schramm, Montgomery Gray, John Herbert

Version 2 posted 30 September 2024

503

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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

330

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Theoretical and Computational Chemistry

Working Paper

All-atom Picture of Cucurbituril Detoxification Coordination

Xiaohui Wang, Zijing Wu, Zhihao Gong, Danial Muhammad, Baochuan Hu, Peifeng Su, Zhaoxi Sun

Version 2 posted 29 May 2025

226

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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

523

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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

368

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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

449

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Refine Search

28 results in Energy Decomposition Analysis in Keywords: Energy Decomposition Analysis

Energy Decomposition Analysis for excited states: An Extension based on TDDFT

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

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

Demystifying hydridic hydrogen bonds using energy decomposition analysis

Substituent and heteroatom effects on parallel-displaced pi-stacking: Further evidence that short-range pi-pi interactions are not under electrostatic control

Towards an Understanding of Linear Scaling Relations Through Energy Decomposition Analysis

All-atom Picture of Cucurbituril Detoxification Coordination

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

How Metallylenes Activate Small Molecules

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

28 results in Keywords: Energy Decomposition Analysis