Review
Published on 04 Jun 2019
Molecular Orbital Insights of Transition Metal-Stabilized Carbocations
in Inorganic Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00365
- 17,640 views
- 42 citations
36 articles related to "Molecular Orbital"
Articles
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
- 3,110 views
- 4 citations
Mini Review
Published on 09 Jul 2024
The role of physicochemical and topological parameters in drug design
in In silico Methods and Artificial Intelligence for Drug Discovery
Frontiers in Drug Discovery
doi 10.3389/fddsv.2024.1424402
- 8,177 views
- 9 citations
Original Research
Published on 16 Feb 2023
Structural and electronic properties of H2, CO, CH4, NO, and NH3 adsorbed onto Al12Si12 nanocages using density functional theory
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1143951
- 3,582 views
- 8 citations
Original Research
Published on 11 May 2016
The Electronic Behavior of Zinc-Finger Protein Binding Sites in the Context of the DNA Extended Ladder Model
in Biophysics
Frontiers in Physics
doi 10.3389/fphy.2016.00013
- 4,685 views
- 5 citations
Original Research
Published on 19 Feb 2020
A Fluorescent and Colorimetric Chemosensor for Hg2+ Based on Rhodamine 6G With a Two-Step Reaction Mechanism
in Supramolecular Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00014
- 5,689 views
- 27 citations
Original Research
Published on 22 Mar 2023
Anti-viral drug discovery against monkeypox and smallpox infection by natural curcumin derivatives: A Computational drug design approach
in Virus and Host
Frontiers in Cellular and Infection Microbiology
doi 10.3389/fcimb.2023.1157627
- 14,841 views
- 21 citations
Original Research
Published on 16 Dec 2024
Homogenous catalysis of peroxynitrite conversion to nitrate by diaryl selenide: a theoretical investigation of the reaction mechanism
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1486175
- 1,628 views
Original Research
Published on 09 Feb 2023
Targeting potential receptor molecules in non-small cell lung cancer (NSCLC) using in silico approaches
in Biophysics
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2023.1124563
- 6,404 views
- 19 citations
Original Research
Published on 16 Feb 2023
The location of the chemical bond. Application of long covalent bond theory to the structure of silica
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1123322
- 7,105 views
- 9 citations
Original Research
Published on 12 May 2022
Gas Sensing Mechanism and Adsorption Properties of C2H4 and CO Molecules on the Ag3–HfSe2 Monolayer: A First-Principle Study
in Nanoscience
Frontiers in Chemistry
doi 10.3389/fchem.2022.911170
- 3,607 views
- 14 citations
Original Research
Published on 28 Apr 2020
All-Small-Molecule Organic Solar Cells Based on a Fluorinated Small Molecule Donor With High Open-Circuit Voltage of 1.07 V
in Chemical Physics and Physical Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00329
- 9,540 views
- 21 citations
Original Research
Published on 06 Mar 2017
Computational Studies on Optoelectronic and Nonlinear Properties of Octaphyrin Derivatives
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2017.00011
- 7,551 views
- 14 citations
Original Research
Published on 29 Sep 2022
Molecular simulation of the effect of plasma modification on the microscopic properties of polyimide
in Polymeric and Composite Materials
Frontiers in Materials
doi 10.3389/fmats.2022.1018882
- 4,565 views
- 9 citations
Original Research
Published on 28 Apr 2020
Introducing Porphyrin Units by Random Copolymerization Into NDI-Based Acceptor for All Polymer Solar Cells
in Chemical Physics and Physical Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00310
- 4,964 views
- 10 citations
Original Research
Published on 30 Nov 2021
Electronically Excited States of Potential Interstellar, Anionic Building Blocks for Astrobiological Nucleic Acids
in Astrochemistry
Frontiers in Astronomy and Space Sciences
doi 10.3389/fspas.2021.777107
- 7,223 views
- 3 citations