Original Research
Published on 14 Dec 2022
Laser-induced valence electron excitation in acetylene
in Optics and Photonics
Frontiers in Physics
doi 10.3389/fphy.2022.1076671
- 2,032 views
- 4 citations
22 articles related to "Molecular Orbitals"
Articles
Original Research
Published on 26 Feb 2026
Symmetry, bonding, and wannier function construction in the PF6− molecule: a first-principles case study
in Condensed Matter Physics
Frontiers in Physics
doi 10.3389/fphy.2026.1764641
- 128 views
![Synthesis of BODIPY-pyrrolo[3,4-b]pyridin-5-ones via Ugi-Zhu/cascade reactions and studies of fluorescence response toward viscosity](https://www.frontiersin.org/files/myhome article library/1488933/1488933_Thumb_400.jpg)
Original Research
Published on 18 Oct 2024
Synthesis of BODIPY-pyrrolo[3,4-b]pyridin-5-ones via Ugi-Zhu/cascade reactions and studies of fluorescence response toward viscosity
in Organic Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1488933
- 5,691 views
- 1 citation
Original Research
Published on 19 Sep 2023
The effect of water molecules on paraquat salts: from physicochemical properties to environmental impact in the Brazilian Cerrado
in Supramolecular Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1267634
- 5,817 views
- 3 citations
Original Research
Published on 05 Jun 2019
Synthesis, Structures, and Photophysical Properties of Novel Four-Coordinate Cu(I) Complexes Supported by Chelating N-Heterocyclic Carbene Ligands
in Organic Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00422
- 5,123 views
- 14 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
- 1,417 views
Original Research
Published on 20 Nov 2018
GPU Accelerated Quantum Virtual Screening: Application for the Natural Inhibitors of New Dehli Metalloprotein (NDM-1)
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2018.00564
- 4,179 views
- 10 citations
Original Research
Published on 09 Nov 2023
Exploration of violet-to-blue thermally activated delayed fluorescence emitters based on “CH/N” and “H/CN” substitutions at diphenylsulphone acceptor. A DFT study
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1279355
- 2,470 views
- 3 citations
Original Research
Published on 22 Dec 2023
Probing the interaction of lysozyme with cardiac glycoside digitoxin: experimental and in silico analyses
in Protein Biochemistry for Basic and Applied Sciences
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2023.1327740
- 3,733 views
- 5 citations
Original Research
Published on 18 Apr 2019
Ion-Pair Formation in Neutral Potassium-Neutral Pyrimidine Collisions: Electron Transfer Experiments
in Chemical Physics and Physical Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00264
- 4,235 views
- 17 citations
Original Research
Published on 10 Nov 2022
Quantum mechanical modeling of interstellar molecules on cosmic dusts: H2O, NH3, and CO2
in Astrochemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1040703
- 6,331 views
- 2 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
- 6,547 views
- 8 citations
Original Research
Published on 18 Apr 2019
Thiophene Disubstituted Benzothiadiazole Derivatives: An Effective Planarization Strategy Toward Deep-Red to Near-Infrared (NIR) Organic Light-Emitting Diodes
in Organic Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00276
- 9,122 views
- 37 citations
Review
Published on 18 Jun 2019
A New Insight on Stereo-Dynamics of Penning Ionization Reactions
in Chemical Physics and Physical Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00445
- 5,135 views
- 13 citations
Original Research
Published on 30 Apr 2024
In silico evaluation of anti-colorectal cancer inhibitors by Resveratrol derivatives targeting Armadillo repeats domain of APC: molecular docking and molecular dynamics simulation
in Pharmacology of Anti-Cancer Drugs
Frontiers in Oncology
doi 10.3389/fonc.2024.1360745
- 6,258 views
- 19 citations
Original Research
Published on 07 Apr 2022
Reassessing the Role of σ Holes in Noncovalent Interactions: It is Pauli Repulsion that Counts
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.858946
- 3,568 views
- 10 citations