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Theoretical and Computational Chemistry

Working Paper

Chelate Complexes of 3d Transition Metal Ions – A Challenge for Electronic-Structure Methods?

Lukas Hehn, Peter Deglmann, Michael Kühn

Version 2 posted 20 May 2024

305

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Theoretical and Computational Chemistry

Working Paper

Elucidating the Proton Source for CO2 Electro-reduction on Cu(100) using Many-body Perturbation Theory

Dongfang Cheng, Ziyang Wei, Philippe Sautet

Version 2 posted 29 October 2024

178

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Theoretical and Computational Chemistry

Working Paper

Application of the Adiabatic Connection Random Phase Approximation to Electron-Nucleus Hyperfine Coupling Constants

Florian Bruder, Florian Weigend, Yannick J. Franzke

Version 3 posted 01 July 2024

250

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Catalysis

Working Paper

Unraveling the nature of adsorbed isobutene in H-SSZ-13 with operando simulations at the top of Jacob’s ladder

Massimo Bocus, Sander Vandenhaute, Veronique Van Speybroeck

Version 1 posted 10 July 2024

322

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Theoretical and Computational Chemistry

Working Paper

Beyond Electrons: Correlation and Self-Energy in Multicomponent Density Functional Theory

Christof Holzer, Yannick J. Franzke

Version 2 posted 16 February 2024

273

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Theoretical and Computational Chemistry

Working Paper

Practical post-Kohn-Sham methods for time-reversal symmetry breaking references

Christof Holzer

Version 1 posted 08 February 2023

276

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Physical Chemistry

Working Paper

Assessment of Density Functional Theory in Predicting Interaction Energies Between Water and Polycyclic Aromatic Hydrocarbons: From Water on Benzene to Water on Graphene

Adeayo Ajala, Vamsee K. Voora, Narbe Mardirossian, Filipp Furche, Paesani Lab

Version 1 posted 27 November 2018

1,053

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Materials Chemistry

Working Paper

Ab Initio Electronic Dielectric “Constant” of Proteins: A Baseline for Electrostatic Interaction in Biomolecular Systems

Puja Adhikari, Rudolf Podgornik, Bahaa Jawad, Wai-Yim Ching

Version 1 posted 13 April 2021

362

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8 results in random phase approximation in Keywords: random phase approximation

Chelate Complexes of 3d Transition Metal Ions – A Challenge for Electronic-Structure Methods?

Elucidating the Proton Source for CO2 Electro-reduction on Cu(100) using Many-body Perturbation Theory

Application of the Adiabatic Connection Random Phase Approximation to Electron-Nucleus Hyperfine Coupling Constants

Unraveling the nature of adsorbed isobutene in H-SSZ-13 with operando simulations at the top of Jacob’s ladder

Beyond Electrons: Correlation and Self-Energy in Multicomponent Density Functional Theory

Practical post-Kohn-Sham methods for time-reversal symmetry breaking references

Assessment of Density Functional Theory in Predicting Interaction Energies Between Water and Polycyclic Aromatic Hydrocarbons: From Water on Benzene to Water on Graphene

Ab Initio Electronic Dielectric “Constant” of Proteins: A Baseline for Electrostatic Interaction in Biomolecular Systems

8 results in Keywords: random phase approximation