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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

305

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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

765

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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

257

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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

310

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Physical Chemistry

Review

A Fluctuating Density Energy Model for RNA Nucleobase Interactions

Christopher Myers, Alan Chen

Version 1 posted 23 March 2023

183

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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

489

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Theoretical and Computational Chemistry

Working Paper

MoBioTools: A Toolkit to Setup QM/MM Calculations

Gustavo Cárdenas, Jesús Lucia-Tamudo, Henar Mateo-delaFuente, Vito F. Palmisano, Nuria Anguita-Ortiz, Lorena Ruano, Álvaro Pérez-Barcia, Sergio Díaz-Tendero, Marcos Mandado, Juan Jose Nogueira

Version 1 posted 11 May 2022

1,200

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2

Citations

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

2,191

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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

622

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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

443

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Refine Search

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

Origins of Offset-Stacking in Porous Frameworks

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

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

A Fluctuating Density Energy Model for RNA Nucleobase Interactions

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

MoBioTools: A Toolkit to Setup QM/MM Calculations

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

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

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

23 results in Keywords: Energy decomposition analysis