| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Accelerating the discovery of ionic liquids for zinc electrochemical applications
|
Mashayekhi, Alireza
|
|
|
1251 |
C |
p.
|
artikel
|
| 2 |
Adsorption and sensing characteristics of transition metal (Au, Fe, Pt, Rh and Cu) doped WS2 on dissolved gases in transformer oil: A DFT perspective
|
Jiang, Wenwen
|
|
|
1251 |
C |
p.
|
artikel
|
| 3 |
Adsorption mechanism of first-row transition metal ions (Fe, Co, Ni, Cu, Zn) on the muscovite (001) surface: A DFT study
|
Zhang, Lin
|
|
|
1251 |
C |
p.
|
artikel
|
| 4 |
Adsorption of Cycloserine (Seromycin) onto a beryllium oxide nanocage for assessing a potential drug carrier scaffold along with DFT computations
|
Hsu, Chou-Yi
|
|
|
1251 |
C |
p.
|
artikel
|
| 5 |
A molecular dynamics investigation of EcoRI-DNA interaction in the presence of Osmolytes: Insights into hydration, DNA conformation and protein dynamics
|
Diaz, Aathithya
|
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|
1251 |
C |
p.
|
artikel
|
| 6 |
A study of the effect of bridging meso linkages and main conjugation pathways on the aromaticity of subporphyrins
|
Gu, Xingjia
|
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1251 |
C |
p.
|
artikel
|
| 7 |
A XMS-CASPT2 study on the photophysics of a thio-caged single-atom fluorescence switch
|
Heng, Yu-Xin
|
|
|
1251 |
C |
p.
|
artikel
|
| 8 |
Clarification of oxidation mechanism of methylated polycyclic aromatic hydrocarbons in coal combustion via ReaxFF molecular dynamics
|
Yang, Yu
|
|
|
1251 |
C |
p.
|
artikel
|
| 9 |
Computational investigations on Heteroleptic Dithiocarbimate–diamine-based metal complexes as photosensitizers in dye-sensitized solar cells
|
Singh, Santosh Kumar
|
|
|
1251 |
C |
p.
|
artikel
|
| 10 |
Cutting-edge DFT-driven design of end-capped acceptor-modified hole transporters: Unraveling next-generation optoelectronic properties for high-performance perovskite photovoltaics
|
Manzoor, Sidra
|
|
|
1251 |
C |
p.
|
artikel
|
| 11 |
Density functional theory analysis of structural, electronic, and optical properties of major cocoa butter fatty acid crystals: Palmitic, stearic, oleic, and linoleic
|
Ferreira, Liciane L.
|
|
|
1251 |
C |
p.
|
artikel
|
| 12 |
Design and functionalization of halogenated hBN nanotubes for selective detection of halogenated volatile organic compounds: a DFT study
|
Abdelsalam, Hazem
|
|
|
1251 |
C |
p.
|
artikel
|
| 13 |
DFT investigation on boron doped α-graphyne and α-graphdiyne as bifunctional catalysts toward HER and ORR
|
Wang, Chuanbo
|
|
|
1251 |
C |
p.
|
artikel
|
| 14 |
Discovery of the adsorption response of CO2, SO2, NH3, CO, H2S, and NO2 molecules on N- and P-doped monolayer ZrS2 via theoretical simulation
|
Gao, Hong
|
|
|
1251 |
C |
p.
|
artikel
|
| 15 |
Editorial Board
|
|
|
|
1251 |
C |
p.
|
artikel
|
| 16 |
Elucidating the role of water-mediated hydrogen bonds in the ESIPT process of a reversible fluorescent probe: A TD-DFT investigation
|
Zhang, Yifu
|
|
|
1251 |
C |
p.
|
artikel
|
| 17 |
Enhancing surface oxygen retention through Mn doping in LiNiO2 cathode for next-generation lithium-ion batteries
|
Zhou, Qinghua
|
|
|
1251 |
C |
p.
|
artikel
|
| 18 |
Evolution of aromaticity in B3 n (n = 2+, 1+, 0, 1-, 2-, 3-) clusters upon electron injection and abstraction: A comprehensive analysis using ELF, NICS, ring current maps and AdNDP
|
Ghosh, Sourav Ranjan
|
|
|
1251 |
C |
p.
|
artikel
|
| 19 |
Excess-Electron capture by pyrimidine DNA subunits: Formation of excited transient anions
|
Mu, Jingming
|
|
|
1251 |
C |
p.
|
artikel
|
| 20 |
Exploring the impact of metal doping on drug delivery efficiency in g-C₃N₄ systems
|
Teleb, Nahed H.
|
|
|
1251 |
C |
p.
|
artikel
|
| 21 |
Feasibility of halogen-encapsulated B16N16 nanoclusters as anode materials for lithium-ion batteries by DFT
|
Shi, Zhe
|
|
|
1251 |
C |
p.
|
artikel
|
| 22 |
First-principles investigations of GeO, SnO, and PbO binary oxides: Structural, mechanical, thermophysical, and electronic insights
|
Ilyas, Sidra
|
|
|
1251 |
C |
p.
|
artikel
|
| 23 |
Graphene functionalized with 2–mercaptobenzimidazole derivatives: Structural and bonding analysis on metal cation adsorption in water
|
Cervantes-Trujillo, Carlos Humberto
|
|
|
1251 |
C |
p.
|
artikel
|
| 24 |
High gas-sensing performance of SF6 decomposition gases on PdSe2/MoS2 heterojunction: A DFT study
|
He, Jun
|
|
|
1251 |
C |
p.
|
artikel
|
| 25 |
Performance of monolayer PtS2 as anode material for K ion batteries: A DFT study
|
Zhang, Guilin
|
|
|
1251 |
C |
p.
|
artikel
|
| 26 |
Predicting thermally-stable fluids for vanadium flow battery based on conductor-like screening model for realistic solvation (COSMO-RS) theory
|
Xiang, Jingrui
|
|
|
1251 |
C |
p.
|
artikel
|
| 27 |
Probing the structural evolution and electronic characteristics of boron clusters doped with two tantalum: A DFT study of Ta2Bn − (n = 10–20) clusters
|
Zhou, DeHui
|
|
|
1251 |
C |
p.
|
artikel
|
| 28 |
Quantum chemical study of the influence of intermolecular interactions on the structure of 1-halosilatranes in crystals
|
Belogolova, Elena F.
|
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|
1251 |
C |
p.
|
artikel
|
| 29 |
Reactivity-based descriptors for donor-acceptor efficiency in organic solar cells
|
Alves, Gabriel Gomes Baltazar
|
|
|
1251 |
C |
p.
|
artikel
|
| 30 |
Sequential bond energies, electrostatic interactions, structures and end-on σ-donation in H + ∙ N 2 1 − 3 clusters: Theoretical study
|
Dawoud, Jamal N.
|
|
|
1251 |
C |
p.
|
artikel
|
| 31 |
SiCl4 hydrogenation to SiHCl3 on Cu3Si catalyst: The effects of crystal plane and active site structure
|
Peng, Mao
|
|
|
1251 |
C |
p.
|
artikel
|
| 32 |
Study of optical and nonlinear optical properties of symmetric/asymmetric benzo[d]oxazole derivatives under gas and solvent solute interaction models
|
Muhammad, Shabbir
|
|
|
1251 |
C |
p.
|
artikel
|
| 33 |
Tailoring the adsorption properties of iridium and osmium cluster functionalized WSe2 nanosheets towards NO2, SO2 and SO2F2 molecules: A DFT study
|
Faez, Fadhil
|
|
|
1251 |
C |
p.
|
artikel
|
| 34 |
The nature of the N → C dative bonds in the complexes between piperidine and fullerenes
|
Wang, Weizhou
|
|
|
1251 |
C |
p.
|
artikel
|
| 35 |
Theoretical prediction of the electronic properties and hydrogen evolution reaction performance of 3d-transition-metal-doped 2D Janus MoSSe
|
Li, Wenzhong
|
|
|
1251 |
C |
p.
|
artikel
|
| 36 |
Theoretical studies on the bonding and separation performance of lanthanides and actinides with phenanthroline derived N,O/S-coordinated asymmetric hydrophilic ligands
|
Wu, Shouqiang
|
|
|
1251 |
C |
p.
|
artikel
|
| 37 |
Unraveling the inhibition mechanism of SO2 on mercury oxidation over OMS-2: A DFT study
|
Zhao, Bo
|
|
|
1251 |
C |
p.
|
artikel
|
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