Original Research
Published on 10 Mar 2023
Elastic scattering of electrons by water: An ab initio study
in Computational Materials Science
Frontiers in Materials
doi 10.3389/fmats.2023.1145261
- 4,807 views
- 4 citations
7 articles related to "Ab Initio Study"
Articles
Original Research
Published on 10 Apr 2019
An ab initio Study of the Structure and Energetics of Hydrogen Bonding in Ionic Liquids
in Green and Sustainable Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00208
- 8,318 views
- 59 citations
Original Research
Published on 23 Sep 2021
Ab Initio Study of the Large Amplitude Motions of Various Monosubstituted Isotopologues of Methylamine (CH3-NH2)
in Astrochemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.751203
- 4,403 views
Original Research
Published on 29 Mar 2019
Ab initio Study of Anchoring Groups for CuGaO2 Delafossite-Based p-Type Dye Sensitized Solar Cells
in Chemical Physics and Physical Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00158
- 5,155 views
- 20 citations
Original Research
Published on 18 May 2023
A density functional theory analysis of the adsorption and surface chemistry of inorganic iodine species on graphitea
in Nuclear Materials
Frontiers in Nuclear Engineering
doi 10.3389/fnuen.2023.1170424
- 3,824 views
- 7 citations
Original Research
Published on 22 Dec 2020
The Role of Norrish Type-I Chemistry in Photoactive Drugs: An ab initio Study of a Cyclopropenone-Enediyne Drug Precursor
in Chemical Physics and Physical Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.596590
- 5,272 views
- 4 citations
![Hydrated Sodium Ion Clusters [Na+(H2O)n (n = 1–6)]: An <mark class="highlighted">ab initio Study</mark> on Structures and Non-covalent Interaction](https://www.frontiersin.org/files/myhome article library/468925/468925_Thumb_400.jpg)
Original Research
Published on 12 Sep 2019
Hydrated Sodium Ion Clusters [Na+(H2O)n (n = 1–6)]: An ab initio Study on Structures and Non-covalent Interaction
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00624
- 22,783 views
- 42 citations