| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A first-principles study on the impact of different interface bonding configurations and proportions on the transition to metallic characteristics in two-dimensional C-BN heterostructures
|
Li, Jia
|
|
|
595 |
C |
p.
|
artikel
|
| 2 |
Catalytic mechanisms and metal ion specificity of class II fructose-1,6-bisphosphatases: A QM/MM study
|
Wang, Jian
|
|
|
595 |
C |
p.
|
artikel
|
| 3 |
Chemical insights into the initial thermolysis reactions of [2,2’-bi(1,3,4-oxadiazole)]-5,5’-dinitramide (ICM-101) from quantum chemical modeling
|
Zhu, Shuangfei
|
|
|
595 |
C |
p.
|
artikel
|
| 4 |
Comprehensive analysis of structural, electronic, optical, and thermoelectric properties of X2PtCl6 (X = K, Cs, Rb): A first-principles DFT study
|
Ahmed, Fahim
|
|
|
595 |
C |
p.
|
artikel
|
| 5 |
Contents continued
|
|
|
|
595 |
C |
p.
|
artikel
|
| 6 |
Cu-Eu supported γ-Al2O3/Y zeolite composite catalyst for hydrogen chloride oxidation to chlorine
|
Zhao, Yuxin
|
|
|
595 |
C |
p.
|
artikel
|
| 7 |
DFT study on Al-integrated nitrogen-doped C60-fullerene for nitrous oxide reduction and carbon monoxide oxidation
|
Farhadi, Bita
|
|
|
595 |
C |
p.
|
artikel
|
| 8 |
Direct Z-scheme SnC/InP heterostructure photocatalyst for overall water-splitting with broad optical absorption and strong catalytic activity
|
Zhang, Yan
|
|
|
595 |
C |
p.
|
artikel
|
| 9 |
Editorial Board
|
|
|
|
595 |
C |
p.
|
artikel
|
| 10 |
Effects of carbon nanotube size and carbon dioxide concentration on the diffusion properties and local structure of mixed systems: A molecular dynamics simulation
|
Wang, Yize
|
|
|
595 |
C |
p.
|
artikel
|
| 11 |
Effects of vacancy defect and nonmetal (N, P, and As) impurities on electronic and magnetic properties of nonmagnetic-semiconductor GeO2 monolayer: A first-principles investigation
|
Gholami, Mojtaba
|
|
|
595 |
C |
p.
|
artikel
|
| 12 |
Electronic, elastic, and thermodynamic properties of intermetallic compounds: CaNi₂, MgNi₂, and CaMgNi₄
|
Chen, Yuhao
|
|
|
595 |
C |
p.
|
artikel
|
| 13 |
Electronic state reconfiguration induced by structural deformation at ultrathin non-van der Waals metal oxides to accelerate oxygen evolution reaction
|
Meng, Ming
|
|
|
595 |
C |
p.
|
artikel
|
| 14 |
Enhanced CO2 reduction on transition metal-doped AlN and GaN quantum dots: A DFT study
|
Wang, Zhilong
|
|
|
595 |
C |
p.
|
artikel
|
| 15 |
Enhancement of electrochemical performance of hydrothermally synthesized CoNiO2/PANI for OER efficiency
|
Firdous, Zarghuna
|
|
|
595 |
C |
p.
|
artikel
|
| 16 |
Enhancing oxygen reduction through proton transfer: Exploring the catalytic role of ajoene as a proton facilitator
|
Soleymani-Bonoti, Fatemeh
|
|
|
595 |
C |
p.
|
artikel
|
| 17 |
Evaluating the catalytic potential of Lithium-decorated graphene quantum dots for small molecule activation
|
Samudre, Nikhil S.
|
|
|
595 |
C |
p.
|
artikel
|
| 18 |
Explanations of the changes of dynamics at the liquid-liquid transition in phosphonium ionic liquids
|
Ngai, K.L.
|
|
|
595 |
C |
p.
|
artikel
|
| 19 |
Exploration of structural, mechanical and opto-electronic properties of Mg3PBr3 perovskite: A comparative DFT study
|
Mishra, Krishna Kumar
|
|
|
595 |
C |
p.
|
artikel
|
| 20 |
Exploring the mechanism of alkali‑oxygen oxidation of Yilan oil shale to carboxylic acids using a combined experimental and theoretical method
|
Liu, Yan-Jun
|
|
|
595 |
C |
p.
|
artikel
|
| 21 |
Facile synthesis and green high-performance electromagnetic wave absorbing composite material based on biomass cotton and Ni @ nanoporous carbon
|
Wang, Zexuan
|
|
|
595 |
C |
p.
|
artikel
|
| 22 |
First-principle calculations to investigate structural, electronic, optical, elastic, and phonon properties of carbon-based IV compounds (Ge, Sn) with hybrids
|
Tse, Geoffrey
|
|
|
595 |
C |
p.
|
artikel
|
| 23 |
First principle investigation of essential physical properties of stable Lead-free double perovskites Cs2AgAuX6 (X = cl, Br) for green energy applications
|
Shakoor, Abdul
|
|
|
595 |
C |
p.
|
artikel
|
| 24 |
First-principles insights into the structural, electronic, magnetic, thermodynamic and elastic properties of Sr2SnMnO6 double perovskite oxide
|
Belbahi, Sawsen
|
|
|
595 |
C |
p.
|
artikel
|
| 25 |
First-principles investigation of Sc and Ti-decorated hBN monolayers as adsorbents and gas sensors for SF6 decomposition products
|
Ahmad, Hamza
|
|
|
595 |
C |
p.
|
artikel
|
| 26 |
First-principles study of the heavy metals adsorption on SnS2 and Janus monolayers
|
Zhu, Xiaoyu
|
|
|
595 |
C |
p.
|
artikel
|
| 27 |
First-principles study of triaxial strain effect on structural, mechanical, electronic, optical, and photocatalytic properties of K2SeBr6 for solar hydrogen production
|
El Akkel, Mihade
|
|
|
595 |
C |
p.
|
artikel
|
| 28 |
Gemini 14-s-14 micelle-catalyzed study between ninhydrin and valine reaction by different techniques (spectroscopic and conductometric)
|
Kumar, Dileep
|
|
|
595 |
C |
p.
|
artikel
|
| 29 |
Graphical abstract TOC
|
|
|
|
595 |
C |
p.
|
artikel
|
| 30 |
Graphical abstract TOC
|
|
|
|
595 |
C |
p.
|
artikel
|
| 31 |
Green microemulsion systems with choline-based SAILs: Formulation and piperine delivery
|
Batool, Ayesha
|
|
|
595 |
C |
p.
|
artikel
|
| 32 |
How perfluorination alters PAH stability: Benchmarking DFT with CCSD(T) isomerization energies of perfluorinated PAHs
|
Karton, Amir
|
|
|
595 |
C |
p.
|
artikel
|
| 33 |
Investigating the possible NU1025 drug delivery with graphene and boron nitride nanosheets using DFT and molecular docking computations
|
Alikhoshi, Fahime
|
|
|
595 |
C |
p.
|
artikel
|
| 34 |
Investigation on evolution of surface tension of low reactivity mold flux: Molecular dynamics simulation
|
Zhao, Aihua
|
|
|
595 |
C |
p.
|
artikel
|
| 35 |
Janus XYZ2 (X/Y = Al, Ga, and In; X ≠ Y; Z = S, Se, and Te) monolayers: Excellent photocatalysts for water splitting
|
Wan, Changxin
|
|
|
595 |
C |
p.
|
artikel
|
| 36 |
Liquid–A dynamic mixture of gas-like and solid-like states
|
Hou, Chaofeng
|
|
|
595 |
C |
p.
|
artikel
|
| 37 |
Mechanism, kinetics and product nucleation of gas-phase ozonolysis of 3-methyl-3-buten-1-ol in the atmosphere
|
Li, Jiaxin
|
|
|
595 |
C |
p.
|
artikel
|
| 38 |
Microscopic mechanisms of thermal transport at the SiO2-water interface under the influence of wettability: A molecular dynamics study
|
Ma, Ming
|
|
|
595 |
C |
p.
|
artikel
|
| 39 |
MLP-driven prediction of heat and mass transfer performance of tangent hyperbolic fluid flow over a rough rotating disk with variable thickness
|
Bartwal, Priya
|
|
|
595 |
C |
p.
|
artikel
|
| 40 |
Modulation of electronic properties and band alignment in h-BN/diamond heterostructures with various dopants under biaxial strain
|
Ji, Shipei
|
|
|
595 |
C |
p.
|
artikel
|
| 41 |
Nanopore conductance controlled by pH: A Poisson–Nernst–Planck–Navier–Stokes model with polymer brushes
|
Albesa, Alberto G.
|
|
|
595 |
C |
p.
|
artikel
|
| 42 |
Predicting surface tension and surface composition of multicomponent liquid mixtures. (I) Ternary mixtures of isopropanol, water, and n-decane or n-tetradecane
|
Ma, Wenchao
|
|
|
595 |
C |
p.
|
artikel
|
| 43 |
Quantum interference effects in graphene based side-coupled quantum ring: A non-equilibrium Green’s function approach
|
Seyfizadeh, Parisa
|
|
|
595 |
C |
p.
|
artikel
|
| 44 |
Shape-dependent thermal and fluidic properties of Ag-H2O nanofluids in microchannel: A molecular dynamics study
|
Zhang, Ruihao
|
|
|
595 |
C |
p.
|
artikel
|
| 45 |
Simulation of Raman-Spectra of water using machine learning potentials
|
Eckwert, Jan
|
|
|
595 |
C |
p.
|
artikel
|
| 46 |
Single transition metal atom catalysts on defective VSeTe monolayer for efficient ORR
|
Zhao, Lujing
|
|
|
595 |
C |
p.
|
artikel
|
| 47 |
Study on the effect of glass transition temperature on fragility parameter in metallic glass-forming liquids
|
Gao, Qian
|
|
|
595 |
C |
p.
|
artikel
|
| 48 |
Tailoring the electronic and optical properties of CsAuCl₃ via rare-earth doping: A GGA + U + SOC DFT study for phosphor-converted LEDs and advanced optoelectronic applications
|
Ahmad, Salman
|
|
|
595 |
C |
p.
|
artikel
|
| 49 |
Thiophene oligomer based NIR dyes: Photophysical properties and application in dye sensitized solar cells
|
Panja, Sumit Kumar
|
|
|
595 |
C |
p.
|
artikel
|
| 50 |
Two-dimensional Lorandite with high-efficiency photocatalytic water splitting: Insights from ab initio calculations
|
Fang, Wenyu
|
|
|
595 |
C |
p.
|
artikel
|
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