| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study of the adsorption of SO2 on single-atom Cu-decorated ZnO(0001) surface
|
Camarillo-Salazar, Erika
|
|
|
29 |
3 |
|
artikel
|
| 2 |
Assessment of the performance of six indices in predicating the aromaticity of planar porphyrinoids
|
Ding, Wenjing
|
|
|
29 |
3 |
|
artikel
|
| 3 |
A theoretical investigation on the synergetic effect of hydrogen-bonding interactions and thermodynamic property in the 1: 2 (azacyclopentane-2-one: N-methylolacetamide) ternary complex
|
Tang, Hai-fei
|
|
|
29 |
3 |
|
artikel
|
| 4 |
Chaos and resonances in the classical scattering of a positron by a model diatomic molecule
|
Poveda, Luis A.
|
|
|
29 |
3 |
|
artikel
|
| 5 |
Correction to: Exciton effect in new generation of carbon nanotubes: graphdiyne nanotubes
|
Houshmand, Fatemeh
|
|
|
29 |
3 |
|
artikel
|
| 6 |
Correction to: Impact of end‑group modifications and planarity on BDP‑based non‑fullerene acceptors for high‑performance organic solar cells by using DFT approach
|
Saeed, Muhammad Umar
|
|
|
29 |
3 |
|
artikel
|
| 7 |
Designing and property prediction of a novel three-component CL-20/HMX/TNAD energetic cocrystal explosive by MD method
|
Hang, Gui-Yun
|
|
|
29 |
3 |
|
artikel
|
| 8 |
Directed regulation mechanism on chlorine substitution of PCDD/Fs isomers based on quantum chemical computation
|
Hou, Meiling
|
|
|
29 |
3 |
|
artikel
|
| 9 |
Effects of Ge, Si, and B doping on the adsorption and detection properties of C60 fullerene towards methadone in gas and aqua phases: a DFT study
|
Hoseininezhad-Namin, Mir Saleh
|
|
|
29 |
3 |
|
artikel
|
| 10 |
Electronic structure, cationic, and excited states of nitrogen-containing spiroborates
|
Sidorin, Andrey E.
|
|
|
29 |
3 |
|
artikel
|
| 11 |
How deeply should we analyze non-covalent interactions?
|
Clark, Timothy
|
|
|
29 |
3 |
|
artikel
|
| 12 |
Identification of novel C-15 fluoro isosteviol derivatives for GABA-AT inhibition by in silico investigations
|
Salaria, Punam
|
|
|
29 |
3 |
|
artikel
|
| 13 |
Influence of functional groups in chemical reactivity and optoelectronic properties of novel glycidyl nitrate copolymers (GNCOP): a DFT study
|
Alizadeh, Milad
|
|
|
29 |
3 |
|
artikel
|
| 14 |
In silico prediction of potential inhibitors for SARS-CoV-2 Omicron variant using molecular docking and dynamics simulation-based drug repurposing
|
Mohamed, Eslam A. R.
|
|
|
29 |
3 |
|
artikel
|
| 15 |
Intramolecular interactions (O-H∙∙∙O, C-H∙∙∙N, N-H∙∙∙π) in isomers of neutral, cation, and anion dopamine molecules: A DFT study on the influence of solvents (water and ethanol)
|
Sangeetha, Thekkayil
|
|
|
29 |
3 |
|
artikel
|
| 16 |
Is everything correct? The formation enthalpy estimation and data revision of nitrate and perchlorate salts
|
Khakimov, Dmitry V.
|
|
|
29 |
3 |
|
artikel
|
| 17 |
Molecular modeling of mordant black dye for future applications as visible light harvesting materials with anchors: design and excited state dynamics
|
Hassan, Abrar U.
|
|
|
29 |
3 |
|
artikel
|
| 18 |
Regulation of external electric field on sensitivity of ICM energetic materials
|
Zhang, Renfa
|
|
|
29 |
3 |
|
artikel
|
| 19 |
Role of anchoring groups on the light harvesting and optoelectronic properties of triphenylamine derivatives: insights from theory
|
Kathiravan, Arunkumar
|
|
|
29 |
3 |
|
artikel
|
| 20 |
Study on Maillard reaction mechanism by quantum chemistry calculation
|
Gao, Yubi
|
|
|
29 |
3 |
|
artikel
|
| 21 |
Theoretical and experimental study of the diastereoisomers (2S) and (2R)-naringenin-6-C-β-D-glucopyranoside obtained from Clitoria guianensis
|
Cruz, Állefe Barbosa
|
|
|
29 |
3 |
|
artikel
|
| 22 |
Theoretical design of new insensitive high energy metal complexes based on the double fused-ring insensitive ligands strategy
|
Wu, Qiong
|
|
|
29 |
3 |
|
artikel
|
| 23 |
Theoretical insights into the reaction mechanism and kinetics of ampicillin degradation with hydroxyl radical
|
Aydogdu, Seyda
|
|
|
29 |
3 |
|
artikel
|
| 24 |
The single-atom catalytic activity of the hydrogen evolution reaction of the experimentally synthesized boridene 2D material: a density functional theory study
|
Gao, Zhaoju
|
|
|
29 |
3 |
|
artikel
|
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