Search

Categories

Physical Chemistry

(1)

Theoretical and Computational Chemistry

(5)

Content Types

Working Paper

(5)

Published Date

Over 3 years

(2)

Last 3 years

(3)

Last 12 months

(2)

Keywords

density functionals

Authors

5 results in Keywords: density functionals

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

612

Downloads

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

807

Downloads

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

640

Downloads

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

200

Downloads

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

233

Downloads