Functional Calculations | List of Frontiers open access articles

Original Research

Published on 12 Nov 2018

Anomalous Lattice Dynamics in AgC4N3: Insights From Inelastic Neutron Scattering and Density Functional Calculations

in Chemical Physics and Physical Chemistry

Baltej Singh
Mayanak K. Gupta
Ranjan Mittal
Mohamed Zbiri
Sarah A. Hodgson
Andrew L. Goodwin
Helmut Schober
Samrath L. Chaplot

Frontiers in Chemistry

doi 10.3389/fchem.2018.00544

2,708 views
1 citation

Original Research

Published on 27 Jul 2023

Efficient implementation of analytical gradients for periodic hybrid functional calculations within fitted numerical atomic orbitals from NAO2GTO

in Theoretical and Computational Chemistry

Xinming Qin
Honghui Shang
Jinlong Yang

Frontiers in Chemistry

doi 10.3389/fchem.2023.1232425

2,954 views
1 citation

Original Research

Published on 31 Jul 2020

Sulfate, Bisulfate, and Hydrogen Co-adsorption on Pt(111) and Au(111) in an Electrochemical Environment

in Chemical Physics and Physical Chemistry

Florian Gossenberger
Fernanda Juarez
Axel Groß

Frontiers in Chemistry

doi 10.3389/fchem.2020.00634

8,861 views
50 citations

Original Research

Published on 29 Jun 2022

Oriented External Electric Fields Regurating the Reaction Mechanism of CH4 Oxidation Catalyzed by Fe(IV)-Oxo-Corrolazine: Insight from Density Functional Calculations

in Theoretical and Computational Chemistry

Jie Wu
Tairen Long
Haiyan Wang
Jin-Xia Liang
Chun Zhu

Frontiers in Chemistry

doi 10.3389/fchem.2022.896944

3,527 views
12 citations

Original Research

Published on 14 Apr 2021

The Redox-Active Tyrosine Is Essential for Proton Pumping in Cytochrome c Oxidase

in Theoretical and Computational Chemistry

Margareta R. A. Blomberg

Frontiers in Chemistry

doi 10.3389/fchem.2021.640155

4,334 views
23 citations

Original Research

Published on 16 Feb 2023

Non-reactive facet specific adsorption as a route to remediation of chlorinated organic contaminants

in Modelling, Theory and Computational Catalysis

Hao Guo
Emily A. Gerstein
Kshitij C. Jha
Iskinder Arsano
M. Ali Haider
Tuhin S. Khan
Mesfin Tsige

Frontiers in Catalysis

doi 10.3389/fctls.2023.1116867

3,035 views
2 citations

Articles

Anomalous Lattice Dynamics in AgC4N3: Insights From Inelastic Neutron Scattering and Density Functional Calculations

Efficient implementation of analytical gradients for periodic hybrid functional calculations within fitted numerical atomic orbitals from NAO2GTO

Sulfate, Bisulfate, and Hydrogen Co-adsorption on Pt(111) and Au(111) in an Electrochemical Environment

Oriented External Electric Fields Regurating the Reaction Mechanism of CH4 Oxidation Catalyzed by Fe(IV)-Oxo-Corrolazine: Insight from Density Functional Calculations

The Redox-Active Tyrosine Is Essential for Proton Pumping in Cytochrome c Oxidase

Non-reactive facet specific adsorption as a route to remediation of chlorinated organic contaminants