| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
A density functional theory study on silicon carbide and carbon nanotube (11, 11) as drug delivery of Olutasidenib
|
Madadi Mahani, Nosrat
|
|
|
144 |
1 |
|
article
|
| 2 |
A DFT-based theoretical approach on the strength of non-covalent interactions of 2,4-dioxo-4-phenylbutanoic acid complex: structural analysis and electronic properties
|
Mohammadi, Marziyeh
|
|
|
144 |
1 |
|
article
|
| 3 |
A machine learning approach for forecasting the efficacy of pyridazine corrosion inhibitors
|
Trisnapradika, Gustina Alfa
|
|
|
144 |
1 |
|
article
|
| 4 |
A theoretical study of the bond-dissociation enthalpies (BDH), N–R bond lengths and proton affinities of N-substituted pyrroles, imidazoles and pyrazoles with R substituents along the periodic table
|
Alkorta, Ibon
|
|
|
144 |
1 |
|
article
|
| 5 |
Effect of oriented external electric fields on the Staudinger [2 + 2] cycloaddition reaction: a computational study
|
Alvarado, Omar
|
|
|
144 |
1 |
|
article
|
| 6 |
Exploring the photophysical properties of iridium (III) complexes using TDDFT: a comprehensive study
|
Ren, Xinqi
|
|
|
144 |
1 |
|
article
|
| 7 |
First-principles study on the adsorption and catalytic properties of transition metal-doped monolayer h-BN for carbon oxygen gas
|
Wu, Qian
|
|
|
144 |
1 |
|
article
|
| 8 |
Machine learning-based yield prediction for transition metal-catalyzed cross-coupling reactions
|
Rajalakshmi, C.
|
|
|
144 |
1 |
|
article
|
| 9 |
Singlet geminal wavefunctions
|
Johnson, Paul A.
|
|
|
144 |
1 |
|
article
|
| 10 |
Theoretical investigation on the reaction of n-C3H7O2 with Cl
|
Pan, Yaru
|
|
|
144 |
1 |
|
article
|
| 11 |
Theoretical prediction of the dehydration mechanism of 1, 3-butanediol as a potential biofuel surrogate
|
Abdel-Rahman, Mohamed A.
|
|
|
144 |
1 |
|
article
|
| 12 |
Thiourea adsorption effect on electrical properties of boron nitride nanotubes
|
Rastin, Neda
|
|
|
144 |
1 |
|
article
|
| 13 |
Unraveling boric acid interactions with macrocyclic hosts: DFT insights into the key role of hydrogen bonding in complex stabilization
|
Mekarba, Nihad
|
|
|
144 |
1 |
|
article
|
| 14 |
Unraveling the competition between charge and energy transfer in 0D/2D nanographene-graphene heterojunctions
|
Wlazło, Mateusz
|
|
|
144 |
1 |
|
article
|
Journal description