| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT study on the mechanism and selectivity of [3 + 2] cycloaddition reactions leading to pyrole[2,1-a] phthalazine compounds
|
Lotfi, Marjan
|
|
|
140 |
5 |
|
artikel
|
| 2 |
An alternative approach to compute atomic hardness
|
Yadav, Poonam
|
|
|
140 |
5 |
|
artikel
|
| 3 |
A theoretical study of radical scavenging antioxidant activity of 3-styrylchromone derivatives using DFT based on quantum chemical descriptors
|
Huang, Pei
|
|
|
140 |
5 |
|
artikel
|
| 4 |
Combinatorial enumeration of stereo, chiral and position isomers of polysubstituted halocarbons: applications to machine learning of proton and 35Cl NMR spectroscopy of halocarbons
|
Balasubramanian, Krishnan
|
|
|
140 |
5 |
|
artikel
|
| 5 |
DFT study of effect of substituents on second-order NLO response of novel BODIPY dyes
|
Kang, Huimin
|
|
|
140 |
5 |
|
artikel
|
| 6 |
First principles calculation of enhanced absorptions of Sr3MgSi2O8-δSδ in UV region induced by sulfide ions substituting for oxygen ions
|
Zhang, Meng
|
|
|
140 |
5 |
|
artikel
|
| 7 |
Fluxional bis(phenoxy-imine) Zr and Ti catalysts for polymerization
|
Escayola, Sílvia
|
|
|
140 |
5 |
|
artikel
|
| 8 |
From quantum similarity measures to quantum analogy functors: tools for QShAR, quantitative shape-activity relations
|
Mezey, Paul G.
|
|
|
140 |
5 |
|
artikel
|
| 9 |
Hückeloid model for planar boranes
|
Klein, Douglas J.
|
|
|
140 |
5 |
|
artikel
|
| 10 |
Hydrogenations of Isocyanic Acid: A Computational Study on Four Possible Concerted Paths for Formamide Formation
|
Darla, Nagasuneetha
|
|
|
140 |
5 |
|
artikel
|
| 11 |
Isothermal-isobaric thermodynamics of small HgN clusters. A case study on Hg8.
|
Vítek, Aleš
|
|
|
140 |
5 |
|
artikel
|
| 12 |
On the growth behavior, structures, energy, and magnetic properties of bimetallic MnPdn (M = Co, Ni; n = 1–10) clusters
|
Cruz-Martínez, Heriberto
|
|
|
140 |
5 |
|
artikel
|
| 13 |
Structural exploration and properties of (BN)6 cluster via ab initio in combination with particle swarm optimization method
|
Zhao, Ying-Qin
|
|
|
140 |
5 |
|
artikel
|
| 14 |
Structure and electronic properties of [AunV]λ (n = 1–9; λ = 0, ± 1) nanoalloy clusters within density functional theory framework
|
Ranjan, Prabhat
|
|
|
140 |
5 |
|
artikel
|
| 15 |
The account of atom-pair dispersion interaction on the stabilization of C–H/π bound phenylacetylene–hydrocarbon complexes
|
Khodia, Saurabh
|
|
|
140 |
5 |
|
artikel
|
| 16 |
Theoretical research of covalent and controllable molecular brake based on 9-triptycene
|
Wang, Hailong
|
|
|
140 |
5 |
|
artikel
|
Tijdschrift beschrijving