| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Adsorption attributes of β-phosphoborophane nanosheets towards some vapors emitted from cosmetics—a first-principles study
|
Nagarajan, V.
|
|
|
31 |
5 |
|
artikel
|
| 2 |
A mini review on revolutionizing hydrogenation catalysis: unleashing transformative power of artificial intelligence
|
Mishra, Adarsh Sushil
|
|
|
31 |
5 |
|
artikel
|
| 3 |
A study of asphaltene solubility and aggregation due to sulfur heteroatoms: molecular dynamics simulation
|
Yolchuyeva, Ulviyya J.
|
|
|
31 |
5 |
|
artikel
|
| 4 |
Cl2 gas properties, temperature, and humidity effects on SnO2 sensor response: transition state theory study
|
Abdulsattar, Mudar Ahmed
|
|
|
31 |
5 |
|
artikel
|
| 5 |
Effect of fabrication process parameters and graphene reinforcement on mechanical behaviour of additively manufactured AlSi10Mg alloy: A molecular dynamics simulation study
|
Srivastava, Sunita K.
|
|
|
31 |
5 |
|
artikel
|
| 6 |
Effect of temperature and velocity on deformation behavior and frictional properties of rough surface at the nanoscale
|
Tseng, Po-Han
|
|
|
31 |
5 |
|
artikel
|
| 7 |
Electric field-induced modulation of VX nerve agent binding on h-BN nanotubes: a computational perspective
|
Makarios Paul, S. Prince
|
|
|
31 |
5 |
|
artikel
|
| 8 |
Evolution of B13n (n = + 3 to − 3) wheel with electron injection/abstraction: an insight from electronic structure analysis
|
Ghosh, Sourav Ranjan
|
|
|
31 |
5 |
|
artikel
|
| 9 |
Excited-state proton transfer in the rare isoguanine-isocytosine base pair in water solution
|
Cherneva, Tsvetina D.
|
|
|
31 |
5 |
|
artikel
|
| 10 |
First principles calculations of electronic, vibrational, and thermodynamic properties of 3,6-dinitro-1,2,4,5-tetrazine biguanide
|
Dou, Xiao-Zong
|
|
|
31 |
5 |
|
artikel
|
| 11 |
Hydrogen storage, optoelectronic, and structural properties of novel osmium hydrides
|
Mehmood, Shahid
|
|
|
31 |
5 |
|
artikel
|
| 12 |
Interaction of some phytochemical compounds with Er2O3 nanoparticle: First principle study
|
Akbari, Mahmood
|
|
|
31 |
5 |
|
artikel
|
| 13 |
Investigation impact of (Ni, Cu) co-doping on the electronic, optical, magnetic, and I-V characteristics of GaP nanosheets
|
Motlak, Moaaed
|
|
|
31 |
5 |
|
artikel
|
| 14 |
Kinetic and thermodynamic models for the formation of furan in thermally processed foods: A theoretical and computational study
|
Nelson, Peter N.
|
|
|
31 |
5 |
|
artikel
|
| 15 |
Local reaction condition optimization via machine learning
|
Song, Wenhuan
|
|
|
31 |
5 |
|
artikel
|
| 16 |
Microstructure evolution and properties of liquid Fe–P with different phosphorus content: molecular dynamic investigation
|
Jiang, Chunhe
|
|
|
31 |
5 |
|
artikel
|
| 17 |
Molecular docking of Cu(II) and Zn(II) complexes for tyrosinase inhibition and drug loading on boron nitride nanotube scaffolds using Monte Carlo simulations
|
Ullah, Najeeb
|
|
|
31 |
5 |
|
artikel
|
| 18 |
Pyrolysis of bioethanol and biobutanol: A thermodynamic and kinetic study
|
Mukeba, Christian Tshikala
|
|
|
31 |
5 |
|
artikel
|
| 19 |
Simulation study of chemical looping with oxygen uncoupling of municipal solid waste tar model compounds by ReaxFF molecular dynamics
|
Lu, Zhihan
|
|
|
31 |
5 |
|
artikel
|
| 20 |
Theoretical investigation of naphthodithiophene diimide derivatives as fluorescent sensors for 2,4,6-trinitrophenol detection
|
Luo, Leixing
|
|
|
31 |
5 |
|
artikel
|
| 21 |
Theoretical study of complexes based on lithium tetraamine and its fluorinated derivatives in interaction with Li−, Na−, and K− anions: study of static and dynamic NLO parameters by DFT
|
Zouaoui-Rabah, Mourad
|
|
|
31 |
5 |
|
artikel
|
| 22 |
Theoretical study of 2D cancer drug nanocarriers based on calcium chloride
|
Iken, Walid
|
|
|
31 |
5 |
|
artikel
|
| 23 |
Theoretical study of the nature of σ-hole regium bond between CuX/AgX/AuX and pyridine
|
Wu, Junyong
|
|
|
31 |
5 |
|
artikel
|
| 24 |
Theoretical study on the structures and properties of neutral and anionic molecular clusters Y6Sn0/− (n = 1—12)
|
Wu, Xinchun
|
|
|
31 |
5 |
|
artikel
|
| 25 |
Understanding the co-adsorption mechanism between nanoplastics and neonicotinoid insecticides from an atomistic perspective
|
García-Hernández, Erwin
|
|
|
31 |
5 |
|
artikel
|
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