Density Function Theory | List of Frontiers open access articles

Original Research

Published on 05 Apr 2019

Synthesis and Characterization of N,N,O-Tridentate Aminophenolate Zinc Complexes and Their Catalysis in the Ring-Opening Polymerization of Lactides

in Polymer Chemistry

Wei-Yi Lu
Kuo-Hui Wu
Hsuan-Ying Chen
Chu-Chieh Lin

Frontiers in Chemistry

doi 10.3389/fchem.2019.00189

4,376 views
5 citations

Original Research

Published on 09 Jan 2026

Isolation, characterization, and biological evaluation of endophytic fungi from Phragmites australis: experimental and computational insights

in Protein Biochemistry for Basic and Applied Sciences

Dina Mahfouz Eskander
Mohamed E. El Awady
Mohamed Ali
Asmaa M. Fahim
Ahmed A. Hamed
Basel Sitohy

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2025.1713876

1,055 views

Original Research

Published on 30 Mar 2022

Spin Properties and Metal-Semiconductor Transition of Nitrogen-Containing Zigzag Graphyne Nanoribbon Caused by Magnetic Atom Doping

in Quantum Materials

Zi-Cong Min
Xiao-Fang Peng
Shi-Hua Tan

Frontiers in Materials

doi 10.3389/fmats.2022.854656

3,273 views
2 citations

Original Research

Published on 02 Mar 2022

Imidazo [1,2-a] Pyrimidine Derivatives as Effective Inhibitor of Mild Steel Corrosion in HCl Solution: Experimental and Theoretical Studies

in Environmental Degradation of Materials

Kun Cao
Wenheng Huang
Xi Huang
Jie Pan

Frontiers in Materials

doi 10.3389/fmats.2022.843522

7,126 views
19 citations

Original Research

Published on 26 Apr 2024

Solar enhanced oxygen evolution reaction with transition metal telluride

in Solid State Chemistry

Harish Singh
Taishi Higuchi-Roos
Fabrice Roncoroni
David Prendergast
Manashi Nath

Frontiers in Chemistry

doi 10.3389/fchem.2024.1381144

4,015 views
6 citations

Original Research

Published on 07 Nov 2023

In-silico and in-vitro functional validation of imidazole derivatives as potential sirtuin inhibitor

in Precision Medicine

Uma Maheswara Rao Dindi
Suhadha Parveen Sadiq
Sameer Al-Ghamdi
Naif Abdurhman Alrudian
Salman Bin Dayel
Abdulwahab Ali Abuderman
Mohammad Shahid
Thiyagarajan Ramesh
Ravikumar Vilwanathan

Frontiers in Medicine

doi 10.3389/fmed.2023.1282820

5,972 views
9 citations

Original Research

Published on 18 Mar 2024

Physicochemical properties, pharmacokinetic studies, DFT approach, and antioxidant activity of nitro and chloro indolinone derivatives

in Theoretical and Computational Chemistry

Abdul Saboor Pirzada
Haroon Khan
Waqas Alam
Hany W. Darwish
Ahmed A. Elhenawy
Aleksey Kuznetsov
Maria Daglia

Frontiers in Chemistry

doi 10.3389/fchem.2024.1360719

7,577 views
19 citations

Original Research

Published on 29 Mar 2023

Ultrasound-assisted extraction optimization of polyphenols from Boletus bicolor and evaluation of its antioxidant activity

in Food Chemistry

Dong-Bao Hu
Rui Xue
Xiao-Cui Zhuang
Xin-Sha Zhang
Sheng-Li Shi

Frontiers in Nutrition

doi 10.3389/fnut.2023.1135712

6,898 views
24 citations

Articles

Synthesis and Characterization of N,N,O-Tridentate Aminophenolate Zinc Complexes and Their Catalysis in the Ring-Opening Polymerization of Lactides

Isolation, characterization, and biological evaluation of endophytic fungi from Phragmites australis: experimental and computational insights

Spin Properties and Metal-Semiconductor Transition of Nitrogen-Containing Zigzag Graphyne Nanoribbon Caused by Magnetic Atom Doping

Imidazo [1,2-a] Pyrimidine Derivatives as Effective Inhibitor of Mild Steel Corrosion in HCl Solution: Experimental and Theoretical Studies

Solar enhanced oxygen evolution reaction with transition metal telluride

In-silico and in-vitro functional validation of imidazole derivatives as potential sirtuin inhibitor

Physicochemical properties, pharmacokinetic studies, DFT approach, and antioxidant activity of nitro and chloro indolinone derivatives

Ultrasound-assisted extraction optimization of polyphenols from Boletus bicolor and evaluation of its antioxidant activity