Kohn Sham | List of Frontiers open access articles

Original Research

Published on 10 Dec 2020

On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters

in Theoretical and Computational Chemistry

David B. Williams-Young
Wibe A. de Jong
Hubertus J. J. van Dam
Chao Yang

Frontiers in Chemistry

doi 10.3389/fchem.2020.581058

5,061 views
27 citations

Original Research

Published on 10 Sep 2018

Combined Multistate and Kohn-Sham Density Functional Theory Studies of the Elusive Mechanism of N-Dealkylation of N,N-Dimethylanilines Mediated by the Biomimetic Nonheme Oxidant FeIV(O)(N4Py)(ClO4)2

in Theoretical and Computational Chemistry

Lili Yang
Xin Chen
Zexing Qu
Jiali Gao

Frontiers in Chemistry

doi 10.3389/fchem.2018.00406

4,343 views
9 citations

Original Research

Published on 08 Dec 2020

Density Functional Prediction of Quasiparticle, Excitation, and Resonance Energies of Molecules With a Global Scaling Correction Approach

in Theoretical and Computational Chemistry

Xiaolong Yang
Xiao Zheng
Weitao Yang

Frontiers in Chemistry

doi 10.3389/fchem.2020.588808

4,489 views
7 citations

Review

Published on 13 Mar 2019

The Basics of Electronic Structure Theory for Periodic Systems

in Theoretical and Computational Chemistry

Peter Kratzer
Jörg Neugebauer

Frontiers in Chemistry

doi 10.3389/fchem.2019.00106

63,211 views
101 citations

Original Research

Published on 26 Nov 2020

Parallel Implementation of Large-Scale Linear Scaling Density Functional Theory Calculations With Numerical Atomic Orbitals in HONPAS

in Theoretical and Computational Chemistry

Zhaolong Luo
Xinming Qin
Lingyun Wan
Wei Hu
Jinlong Yang

Frontiers in Chemistry

doi 10.3389/fchem.2020.589910

6,262 views
8 citations

Original Research

Published on 05 Nov 2020

TAO-DFT-Based Ab Initio Molecular Dynamics

in Theoretical and Computational Chemistry

Shaozhi Li
Jeng-Da Chai

Frontiers in Chemistry

doi 10.3389/fchem.2020.589432

7,757 views
13 citations

Review

Published on 22 Jul 2022

Recent Advances in Cartesian-Grid DFT in Atoms and Molecules

in Theoretical and Computational Chemistry

Sangita Majumdar
Amlan K. Roy

Frontiers in Chemistry

doi 10.3389/fchem.2022.926916

5,842 views
6 citations

Review

Published on 05 Jun 2019

Coupled Cluster Theory in Materials Science

in Computational Materials Science

Igor Ying Zhang
Andreas Grüneis

Frontiers in Materials

doi 10.3389/fmats.2019.00123

22,050 views
133 citations

Original Research

Published on 27 Nov 2025

Weak noncovalent interactions in 1,2,4-triazole-3-thione-linked adamantyl derivatives: experimental and computational insights into their potential as antiproliferative agents

in Supramolecular Chemistry

Lamya H. Al-Wahaibi
Annesha Chakraborty
Hanan M. Hassan
Mohammed S. M. Abdelbaky
Santiago Garcia-Granda
Ali A. El-Emam
M. Judith Percino
Subbiah Thamotharan

Frontiers in Chemistry

doi 10.3389/fchem.2025.1691657

1,656 views

Articles

On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters

Combined Multistate and Kohn-Sham Density Functional Theory Studies of the Elusive Mechanism of N-Dealkylation of N,N-Dimethylanilines Mediated by the Biomimetic Nonheme Oxidant FeIV(O)(N4Py)(ClO4)2

Density Functional Prediction of Quasiparticle, Excitation, and Resonance Energies of Molecules With a Global Scaling Correction Approach

The Basics of Electronic Structure Theory for Periodic Systems

Parallel Implementation of Large-Scale Linear Scaling Density Functional Theory Calculations With Numerical Atomic Orbitals in HONPAS

TAO-DFT-Based Ab Initio Molecular Dynamics

Recent Advances in Cartesian-Grid DFT in Atoms and Molecules

Coupled Cluster Theory in Materials Science

Weak noncovalent interactions in 1,2,4-triazole-3-thione-linked adamantyl derivatives: experimental and computational insights into their potential as antiproliferative agents