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Materials Chemistry

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Theoretical and Computational Chemistry

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random phase approximation

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5 results in Keywords: random phase approximation

Materials Chemistry

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

327

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Theoretical and Computational Chemistry

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

Lukas Hehn, Peter Deglmann, Michael Kühn

Version 1 posted 07 December 2023

180

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Theoretical and Computational Chemistry

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

Christof Holzer, Yannick J. Franzke

Version 2 posted 16 February 2024

207

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Physical Chemistry

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

1,031

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Theoretical and Computational Chemistry

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

Christof Holzer

Version 1 posted 08 February 2023

228

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