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
- 227 views
152 articles related to "Density Functional Theory Dft"
Articles
Original Research
Published on 31 May 2017
Caprylate Salts Based on Amines as Volatile Corrosion Inhibitors for Metallic Zinc: Theoretical and Experimental Studies
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2017.00032
- 7,085 views
- 11 citations
Original Research
Published on 11 Jun 2021
Insight Into the Superlubricity and Self-Assembly of Liquid Crystals
in Chemical Physics and Physical Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.668794
- 4,891 views
- 7 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
- 3,655 views
- 5 citations
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
- 6,350 views
- 15 citations
Original Research
Published on 09 Apr 2021
Identification of Active Surface Species in Molten Carbonates Using in situ Raman Spectroscopy
in Hydrogen Storage and Production
Frontiers in Energy Research
doi 10.3389/fenrg.2021.653527
- 2,766 views
- 6 citations
Review
Published on 04 May 2021
The Sabatier Principle in Electrocatalysis: Basics, Limitations, and Extensions
in Electrochemical Energy Storage
Frontiers in Energy Research
doi 10.3389/fenrg.2021.654460
- 75,252 views
- 492 citations
Hypothesis and Theory
Published on 19 May 2022
A Theoretical Study on the Medicinal Properties and Eletronic Structures of Platinum(IV) Anticancer Agents With Cl Substituents
in Pharmacology of Anti-Cancer Drugs
Frontiers in Oncology
doi 10.3389/fonc.2022.860159
- 3,104 views
- 4 citations
Original Research
Published on 22 Jul 2022
Feasible Cluster Model Method for Simulating the Redox Potentials of Laccase CueO and Its Variant
in Industrial Biotechnology
Frontiers in Bioengineering and Biotechnology
doi 10.3389/fbioe.2022.957694
- 2,933 views
- 2 citations
Original Research
Published on 20 Jan 2021
Density Functional Theory-Assisted Synthesis of Self-Curing Epoxy–Acrylic Resin
in Polymer Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.595954
- 4,700 views
- 3 citations
Review
Published on 22 Aug 2025
Electric dipole polarizability constraints on neutron skin and symmetry energy
in Nuclear Physics​
Frontiers in Physics
doi 10.3389/fphy.2025.1629987
- 3,448 views
- 2 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
- 8,881 views
- 10 citations
Original Research
Published on 06 Aug 2021
Structural and Nanotribological Properties of a BODIPY Self-Assembly
in Polymer Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.704915
- 4,344 views
- 5 citations
Review
Published on 31 Aug 2021
Modeling Disorder in Pyrochlores and Other Anion-Deficient Fluorite Structural Derivative Oxides
in Solid State Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.712543
- 5,226 views
- 13 citations
Original Research
Published on 17 Feb 2023
Molten salt electrosynthesis of Cr2GeC nanoparticles as anode materials for lithium-ion batteries
in Electrochemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1143202
- 3,599 views
- 7 citations
Original Research
Published on 06 Sep 2019
Chemoselectivity in Gold(I)-Catalyzed Propargyl Ester Reactions: Insights From DFT Calculations
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00609
- 4,262 views
- 4 citations