| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT study on substituents, solvent, and temperature effect and mechanism of Diels–Alder reaction of hexafluoro-2-butyne with furan
|
Yadav, Shilpa
|
|
|
29 |
12 |
|
artikel
|
| 2 |
Adsorption of some cationic dyes onto two models of graphene oxide
|
Mounra, Emma
|
|
|
29 |
12 |
|
artikel
|
| 3 |
Analysis of the mechanism of enhanced heat transfer by nanofluids
|
Zhang, Liang
|
|
|
29 |
12 |
|
artikel
|
| 4 |
Characteristics of new pyrrolic derivatives and their oligomers using DFT and TD–DFT calculations
|
Zouaoui-Rabah, Mourad
|
|
|
29 |
12 |
|
artikel
|
| 5 |
Comparative analysis of electronic, magnetic, catalytic properties of clusters (PS4, CrnPS4, AlnPS4, GanPS4, n = 1 ~ 3) based on density functional theory
|
Liu, Li-e
|
|
|
29 |
12 |
|
artikel
|
| 6 |
Comparative theoretical study of CO2 activation on clean and potassium-preadsorbed low index surfaces of transition metals
|
Ma, Yin-Ping
|
|
|
29 |
12 |
|
artikel
|
| 7 |
Copper monatomic wire supported on graphene nanoribbons as an electrocatalyst for nitric oxide reduction: pre-adsorption mechanism of reactant
|
Yang, Lei
|
|
|
29 |
12 |
|
artikel
|
| 8 |
CO2 reduction reaction on Sc-doped nanocages as catalysts
|
Ali, Eyhab
|
|
|
29 |
12 |
|
artikel
|
| 9 |
Decoding the deactivation mechanism of R192W mutation of ZAP-70 using molecular dynamics simulations and binding free energy calculations
|
Zhang, Xuehua
|
|
|
29 |
12 |
|
artikel
|
| 10 |
Effect of doping and defects on the optoelectronic properties of ZrSe2 based on the first principle
|
Sun, Shihang
|
|
|
29 |
12 |
|
artikel
|
| 11 |
Electric field-driven up-and-down motion of the flexible tail of Al13+ cluster system—a nano-scale flipper
|
Guin, Surajit
|
|
|
29 |
12 |
|
artikel
|
| 12 |
Electric field effect on HfxTiyO2(x+y) clusters for applications in MOSFETs and DSSCs: a DFT study
|
Kashyap, Shilpa
|
|
|
29 |
12 |
|
artikel
|
| 13 |
Electronic structure and molecular properties of nitisinone and mesotrione in water
|
Imrich, Richard
|
|
|
29 |
12 |
|
artikel
|
| 14 |
Evaluating the chaos game representation of proteins for applications in machine learning models: prediction of antibody affinity and specificity as a case study
|
Arsiccio, Andrea
|
|
|
29 |
12 |
|
artikel
|
| 15 |
First-principles study on the mechanical properties of cement mortar modified with functionalized graphene oxide
|
Wei, Lin
|
|
|
29 |
12 |
|
artikel
|
| 16 |
First-principle study of shear deformation effect on Mg adsorption by monolayer SnS2
|
Ma, Mengting
|
|
|
29 |
12 |
|
artikel
|
| 17 |
First-principle study on the geometric and electronic structure of Mg-doped LiNiO2 for Li-ion batteries
|
Li, Huili
|
|
|
29 |
12 |
|
artikel
|
| 18 |
Generation of focused drug molecule library using recurrent neural network
|
Zou, Jinping
|
|
|
29 |
12 |
|
artikel
|
| 19 |
Identification of microbes using single-layer graphene-based nano biosensors
|
Makwana, Manisha
|
|
|
29 |
12 |
|
artikel
|
| 20 |
Li adsorption and diffusion on the surfaces of molybdenum dichalcogenides MoX2 (X = S, Se, Te) monolayers for lithium-ion batteries application: a DFT study
|
Bounbaâ, Malak
|
|
|
29 |
12 |
|
artikel
|
| 21 |
Modeling and simulation of multifaceted properties of X2NaIO6 (X = Ca and Sr) double perovskite oxides for advanced technological applications
|
Bairwa, Jitendra Kumar
|
|
|
29 |
12 |
|
artikel
|
| 22 |
Molecular dynamics-based study of the modification mechanism of asphalt by graphene oxide
|
Xu, Zhenghong
|
|
|
29 |
12 |
|
artikel
|
| 23 |
Multi-aspect and comprehensive atomic insight: the whole process of thermolysis of HMX/Poly-NIMMO–based plastic bonded explosive
|
Guo, Guoqi
|
|
|
29 |
12 |
|
artikel
|
| 24 |
Orchestrating the impact of antisites and vacancy defects on the elastic and optoelectronic properties of boron arsenide
|
Hussain, Akbar
|
|
|
29 |
12 |
|
artikel
|
| 25 |
Structural optimization of pyrrolopyrimidine BTK inhibitors based on molecular simulation
|
Wu, Jinping
|
|
|
29 |
12 |
|
artikel
|
| 26 |
Structures, cold pressure lines, and electronic properties of cubic Al2O and AlO: First-principles calculations
|
Zhang, Ning-Chao
|
|
|
29 |
12 |
|
artikel
|
| 27 |
Synthesis, crystal structures, spectroscopy, and quantum chemical studies on the 4-dimethylaminopyridinium-2,4-dinitrophenolate: an organic NLO material for optoelectronics
|
Vidya, C.
|
|
|
29 |
12 |
|
artikel
|
| 28 |
Targeting the SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) with synthetic/designer unnatural nucleoside analogs: an in silico study
|
Bag, Subhendu Sekhar
|
|
|
29 |
12 |
|
artikel
|
| 29 |
The chemical recognition of hydrogen fluoride via B24N24 nanocage: quantum chemical approach
|
Wang, Aide
|
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29 |
12 |
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artikel
|
| 30 |
The evolution of atomistic structure and mechanical property of coke in the gasification process with CO2 and H2O at different temperatures: A ReaxFF molecular dynamics study
|
Xiong, Zixin
|
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29 |
12 |
|
artikel
|
| 31 |
Theoretical design and evaluation of efficient small donor molecules for organic solar cells
|
Mubarik, Adeel
|
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29 |
12 |
|
artikel
|
| 32 |
Theoretical investigation of the effect of changing the auxiliary acceptor on the performance of organic D-A'-A dyes used as sensitizers in DSSCs
|
Bouzineb, Yassir
|
|
|
29 |
12 |
|
artikel
|
| 33 |
Topological analysis and reactivity study of monomeric and dimeric forms of 2-methyl-4(1H)-quinolone: a computational study
|
Sabud, Subhechha
|
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29 |
12 |
|
artikel
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