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Physical Chemistry

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Theoretical and Computational Chemistry

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density functionals

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5 results in Keywords: density functionals

Theoretical and Computational Chemistry

Range-Separation and the Multiple Radii Functional Approximation Inspired by the Strongly Interacting Limit of Density Functional Theory

Stefan Vuckovic, Tim Gould

Version 1 posted 27 August 2019

647

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Physical Chemistry

A computational study of the properties of low- and high-index Pd, Cu and Zn surfaces

Lara Kabalan, Igor Kowalec, Richard Catlow, Andrew Logsdail

Version 3 posted 18 June 2021

847

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Theoretical and Computational Chemistry

How Accurate is Density Functional Theory for Molecules in Electric Fields?

Tarek Scheele, Tim Neudecker

Version 2 posted 11 May 2022

639

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Theoretical and Computational Chemistry

Performance of density functionals for excited-state properties of isolated chromophores and exciplexes: Emission spectra, solvatochromic shifts, and charge-transfer character

Abhilash Patra, George Baffour Pipim, Anna I. Krylov, Shaama Mallikarjun Sharada

Version 1 posted 04 January 2024

253

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Theoretical and Computational Chemistry

Computed vs Experimental Energy Barriers in Solution: Influence of the type of the density functional approximation.

Aurore E. F. Denjean, Jordan Rio, Ilaria Ciofini, Marie-Eve L. Perrin, Pierre-Adrien Payard

Version 1 posted 20 March 2024

228

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