| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A boiling point prediction method based on machine learning for potential insulating gases
|
Liu, Wei
|
|
|
588 |
C |
p.
|
artikel
|
| 2 |
Acetic acid-benzaldehyde solutions: FTIR studies, DFT, isosurface, NBO and QTAIM analyses
|
Mounica, P.
|
|
|
588 |
C |
p.
|
artikel
|
| 3 |
Adsorption and dynamics in cylindrical pore: Molecular dynamics and classical density functional theory study
|
Zhou, Shiqi
|
|
|
588 |
C |
p.
|
artikel
|
| 4 |
Adsorption of CO2 on mechanochemically synthesized silicon oxycarbide composites
|
Grishin, Ilia
|
|
|
588 |
C |
p.
|
artikel
|
| 5 |
Adsorption of NH
3
, HCHO and C
6
H
6
onto Y-modified MoS
2
monolayer : A DFT study
|
Yin, Jiantao
|
|
|
588 |
C |
p.
|
artikel
|
| 6 |
Anchoring ability and catalytic activity of B2C2 monolayer as the lithium-sulfur batteries cathode materials: A first principle calculation
|
Cao, Zhigang
|
|
|
588 |
C |
p.
|
artikel
|
| 7 |
A study using physical sphere-in-contact models to investigate the structure of close-packed nanoparticles supported on flat hexagonal, square and trigonal lattices
|
Zeinalipour-Yazdi, Constantinos D.
|
|
|
588 |
C |
p.
|
artikel
|
| 8 |
Choline chloride-Urea based deep eutectic Solvent: Characterization, interfacial behavior and Synergism in binary (surfactant) systems
|
Lakshmi Papa Rao, Goru
|
|
|
588 |
C |
p.
|
artikel
|
| 9 |
Compact modeling of highly excited linear aggregates using generalized quantum particles
|
Bubilaitis, Vytautas
|
|
|
588 |
C |
p.
|
artikel
|
| 10 |
Computational investigation of electronic, thermoelectric, and optical properties in Cs2Li
B
i
X
6
(X = Br, I) for energy harvesting applications
|
Rafiq, Qaiser
|
|
|
588 |
C |
p.
|
artikel
|
| 11 |
Contents continued
|
|
|
|
588 |
C |
p.
|
artikel
|
| 12 |
Density functional investigation on the Structural, electronic and optical properties of cadmium chalcogenides clusters CdnXm (n = 1–3, m = 1–3; X = O, S, Se, Te)
|
Solanki, Deep
|
|
|
588 |
C |
p.
|
artikel
|
| 13 |
Editorial Board
|
|
|
|
588 |
C |
p.
|
artikel
|
| 14 |
Efficient high-order operator-splitting schemes for solving the time-dependent Schrödinger equation
|
Shu, Yajian
|
|
|
588 |
C |
p.
|
artikel
|
| 15 |
Electrochemical determination of 4-nitrophenol using functionalized graphene oxide/functionalized multi-walled carbon nanotubes hybrid material modified glassy carbon electrode
|
Nizar Saeed, Pasar
|
|
|
588 |
C |
p.
|
artikel
|
| 16 |
Enhanced dye degradation using MIL-53(Fe)-Modified kraft lignin as a heterogeneous Fenton catalyst
|
Sut, Nayana
|
|
|
588 |
C |
p.
|
artikel
|
| 17 |
Exploring changes in structural, electronic and elastic properties of TiO2 under pressure: A DFT investigation
|
Samat, M.H.
|
|
|
588 |
C |
p.
|
artikel
|
| 18 |
Exploring different dopant materials in conjunction with iron oxide and analyzing their characterization and magnetic properties
|
Arunkumar, B.
|
|
|
588 |
C |
p.
|
artikel
|
| 19 |
Facile synthesis of ultrafine WO3 nanoparticles for highly sensitive acetoin biomarker gas detection
|
Kang, Jiale
|
|
|
588 |
C |
p.
|
artikel
|
| 20 |
First-principles calculations to investigate optoelectronic of transition-metal half-Heusler alloys MTiSn (M = Pd and Pt) for optoelectronics applications
|
Musa Saad H.-E., M.
|
|
|
588 |
C |
p.
|
artikel
|
| 21 |
First-Principles insights to probe structural and opto-electronic properties of
AgYF
3
(Y=Mg, Sr) halide perovskites with variety of DFT methods
|
Fatima, Rida
|
|
|
588 |
C |
p.
|
artikel
|
| 22 |
First-principles investigation of structural, electronic, optical and thermoelectric performance of stable inorganic double perovskites A2AlAgBr6
(A=K, Rb, Cs) for energy harvesting
|
Jawad, Muhammad
|
|
|
588 |
C |
p.
|
artikel
|
| 23 |
Graphical abstract TOC
|
|
|
|
588 |
C |
p.
|
artikel
|
| 24 |
Graphical abstract TOC
|
|
|
|
588 |
C |
p.
|
artikel
|
| 25 |
Heat- and shock-induced pyrolysis of crystalline and amorphous TNT revealed by ReaxFF-lg simulations
|
Zhu, Shuangfei
|
|
|
588 |
C |
p.
|
artikel
|
| 26 |
High-performance wide-bandgap perovskite solar cells using poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) as the electron-transport layer
|
Zeng, Qianqian
|
|
|
588 |
C |
p.
|
artikel
|
| 27 |
Impact of halogens modifications on physical characteristics of lead-free hybrid double perovskites compounds Cs2YCuX6 (X=Cl, Br, and I) for energy storage applications: First principles investigations
|
Nazir, Abrar
|
|
|
588 |
C |
p.
|
artikel
|
| 28 |
Innovative synthesis and forensic applications of bio-mediated SrO–MgO–In
2
O
3
nanocomposites with blue photoluminescence
|
Munirathnam, R.
|
|
|
588 |
C |
p.
|
artikel
|
| 29 |
Insights into bismuthene and antimonene as cisplatin drug carriers: A theoretical comparative investigation
|
Khalid, Swera
|
|
|
588 |
C |
p.
|
artikel
|
| 30 |
Investigation into the carrier recombination in Sb2Se3: Photo thermal effect, trapped carrier absorption and hot carrier cooling
|
Feng, Bohao
|
|
|
588 |
C |
p.
|
artikel
|
| 31 |
Investigation of optical properties of Ce and Eu-doped Gd2SiO5 insights from GGA + U calculations
|
Abbas, Muhammad Ahsan Ali
|
|
|
588 |
C |
p.
|
artikel
|
| 32 |
Low-lying resonances in the linear relativistic Jahn-Teller problem
G
3
/
2
,
g
×
(
t
2
g
+
e
g
)
in octahedral molecules with a heavy central atom
|
Poluyanov, L.V.
|
|
|
588 |
C |
p.
|
artikel
|
| 33 |
Machine learning assisted prediction of absorption maxima in cyclohexene: A comparison using molecular descriptors and fingerprints
|
Hussain Tahir, Mudassir
|
|
|
588 |
C |
p.
|
artikel
|
| 34 |
Metal single-atom interaction with graphitic C3N4 surface based on density functional theory calculations and linear regression analysis
|
Tri Hanindriyo, Adie
|
|
|
588 |
C |
p.
|
artikel
|
| 35 |
Molecular behavior of 1-acetoxymethyl-3-methylimidazolium tetrafluoroborate and DMSO binary system
|
Liu, Shuyan
|
|
|
588 |
C |
p.
|
artikel
|
| 36 |
Nanozyme-enhanced enzyme control: Computational strategies for precise and sustained enzymatic activity in tissue engineering
|
Fatima, Maryam
|
|
|
588 |
C |
p.
|
artikel
|
| 37 |
Nature of host–guest interaction of cyclic alcohols in β-Cyclodextrin: A molecular view of its structural features
|
Cantero-López, Plinio
|
|
|
588 |
C |
p.
|
artikel
|
| 38 |
N-(4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl)isonicotinamide as corrosion mitigator for mild steel in 1 M HCl: A multifaceted study integrating synthesis, characterization, and molecular modelling
|
Senthilkumar, Gopal
|
|
|
588 |
C |
p.
|
artikel
|
| 39 |
Nernst slope and the constant surface charge density behind the ion adsorption-origin membrane potential
|
Tamagawa, H.
|
|
|
588 |
C |
p.
|
artikel
|
| 40 |
Preparation of highly hydrophilic cesium ion sieve and its performance in adsorbing Cs+
|
Yang, Xue
|
|
|
588 |
C |
p.
|
artikel
|
| 41 |
Strain Engineering of ScYCCl2 MXene Monolayer and Intercalation of Metal-ions on MXene Surface: A DFT Study
|
Modi, Nidhi
|
|
|
588 |
C |
p.
|
artikel
|
| 42 |
Structural effect on physicochemical properties of ethanolamine carboxylate ionic liquids by experimental and theoretical study
|
Zhang, Xinyuan
|
|
|
588 |
C |
p.
|
artikel
|
| 43 |
Structural, electronic, and optical properties of two-dimensional and bulk ZrNBr from first-principles calculations
|
Zhao, Shuang
|
|
|
588 |
C |
p.
|
artikel
|
| 44 |
Studying the optical and electronic properties of Eu-doped CdSe phosphors using first principles calculations incorporating the spin orbit coupling method of DFT
|
Ahmad, Salman
|
|
|
588 |
C |
p.
|
artikel
|
| 45 |
Study of the electronic structure and electron impact excitation cross section of helium impurities in spherical quantum dots
|
Ma, K.
|
|
|
588 |
C |
p.
|
artikel
|
| 46 |
Synergistic photocatalytic degradation of TC-HCl by MIL-53(Fe)/CoWO4 composite and PMS under visible light
|
Liu, Qian
|
|
|
588 |
C |
p.
|
artikel
|
| 47 |
Theoretical Investigation of the structure and Raman scattering properties of Hoogsteen- and Watson-Crick-type Adenine-Thymine base pair
|
Xiao, Yu
|
|
|
588 |
C |
p.
|
artikel
|
| 48 |
The photoelectrochemical properties of FTO/WO3/BiVO4/TiO2 photoanode for water splitting
|
Shen, Huanyu
|
|
|
588 |
C |
p.
|
artikel
|
| 49 |
Unlocking the potential of borophene nanoribbons for efficient hydrogen storage
|
Sakr, Mahmoud A.S.
|
|
|
588 |
C |
p.
|
artikel
|
| 50 |
Unveiling the potential of XInH3 (X = Rb and Cs): A DFT study for solid state hydrogen storage applications
|
Ahmed, Bilal
|
|
|
588 |
C |
p.
|
artikel
|
| 51 |
Vertical stacking approach for tailoring electronic and optical properties of ultrathin two-dimensional vdW heterostructures of P-MAB (M=Ti, Zr, Hf; A=S, B=Se)
|
Alrebdi, Tahani A.
|
|
|
588 |
C |
p.
|
artikel
|
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