Perspective
Accepted on 28 Apr 2026
Perspective - Can interfacial defects enhance graphene's reactivity for gas-surface reactions at ultra-high vacuum?
in Catalytic Reactions and Chemistry
Frontiers in Chemistry
- 274 views
45 articles related to "Density Functional Theory Dft Calculations"
Articles
Original Research
Published on 08 Sep 2020
Electrochemical Synthesis and Electro-Optical Properties of Dibenzothiophene/Thiophene Conjugated Polymers With Stepwise Enhanced Conjugation Lengths
in Organic Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00819
- 6,366 views
- 15 citations
Original Research
Published on 04 Oct 2019
Two-Dimensional Closed Conjugated Covalent Organic Polymers for Oxygen Reduction Reaction
in Energy Materials
Frontiers in Materials
doi 10.3389/fmats.2019.00244
- 3,682 views
- 5 citations
Mini Review
Published on 29 Mar 2021
Density Functional Theory Studies on the Synthesis of Poly(α-Amino Acid)s Via the Amine-Mediated Ring Opening Polymerizations of N-Carboxyanhydrides and N-Thiocarboxyanhydrides
in Polymer Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.645949
- 8,922 views
- 10 citations
Original Research
Published on 09 Apr 2019
Elucidating Non-aqueous Solvent Stability and Associated Decomposition Mechanisms for Mg Energy Storage Applications From First-Principles
in Inorganic Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00175
- 9,124 views
- 55 citations
Original Research
Published on 08 Sep 2025
Investigating the heavy metal (Hg, Cd, Pb, Cr, As) binding affinity and sensing capability of 2-((2-(hydroxymethyl)quinolin-8-yl)oxy)-N-(quinolin-8-yl)acetamide
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1665073
- 3,884 views
- 1 citation
Original Research
Published on 07 Jul 2022
Interface-Coupling of NiFe-LDH on Exfoliated Black Phosphorus for the High-Performance Electrocatalytic Oxygen Evolution Reaction
in Electrochemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.951639
- 5,073 views
- 14 citations
Original Research
Published on 14 Jun 2023
Transition metal anchored on red phosphorus to enable efficient photocatalytic H2 generation
in Photocatalysis and Photochemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1197010
- 5,071 views
- 9 citations
Original Research
Published on 12 Apr 2024
Study of andrographolide bioactivity against Pseudomonas aeruginosa based on computational methodology and biochemical analysis
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1388545
- 3,460 views
- 5 citations
Original Research
Published on 26 Mar 2019
Role of Alkaline-Earth Metal-Catalyst: A Theoretical Study of Pyridines Hydroboration
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00149
- 8,312 views
- 8 citations
Original Research
Published on 04 Jul 2017
Pesticides Curbing Soil Fertility: Effect of Complexation of Free Metal Ions
in Green and Sustainable Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2017.00043
- 17,044 views
- 71 citations
Original Research
Published on 06 Apr 2022
Computational Screening of Single-Metal-Atom Embedded Graphene-Based Electrocatalysts Stabilized by Heteroatoms
in Electrochemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.873609
- 6,238 views
- 20 citations
Original Research
Published on 21 Feb 2020
Exploring the Mechanism of the Palladium-Catalyzed 3-Butene-2-ol Amination Reaction: A DFT Study
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00048
- 5,241 views
- 2 citations
Original Research
Published on 30 Sep 2021
Ab-Initio Predictions of the Energy Harvesting Performance of L-Arginine and L-Valine Single Crystals
in Mechatronics
Frontiers in Mechanical Engineering
doi 10.3389/fmech.2021.738446
- 6,495 views
- 9 citations
Original Research
Published on 24 Mar 2020
Strain-Induced Modulation of Spin Configuration in LaCoO3
in Energy Materials
Frontiers in Materials
doi 10.3389/fmats.2020.00060
- 4,203 views
- 7 citations
Original Research
Published on 18 Jun 2019
The Structure of Oxygen Vacancies in the Near-Surface of Reduced CeO2 (111) Under Strain
in Chemical Physics and Physical Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00436
- 10,496 views
- 64 citations