| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A coarse-grained molecular dynamics simulation on the mechanical and thermal properties of natural rubber composites reinforced by fullerene nanoparticles
|
Li, Qing
|
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31 |
2 |
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artikel
|
| 2 |
A comprehensive study of the influence of non-covalent interactions on electron density redistribution during the reaction between acetic acid and methylamine
|
Aroule, Olivier
|
|
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31 |
2 |
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artikel
|
| 3 |
A prediction model for electrical strength of gaseous medium based on molecular reactivity descriptors and machine learning method
|
Luo, Lingyun
|
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31 |
2 |
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artikel
|
| 4 |
A theoretical study on the mechanism and rate constants of luteolin and selenium dioxide
|
Chen, Zhi
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|
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31 |
2 |
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artikel
|
| 5 |
Comment on: “Energy spectrum of selected diatomic molecules (H2, CO, I2, NO) by the resolution of Schrödinger equation for combined potentials via NUFA method”
|
Fernández, Francisco M.
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31 |
2 |
|
artikel
|
| 6 |
Computational analysis of linear chain of holey nanographene and their molecular characterizations
|
Prabhu, S.
|
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31 |
2 |
|
artikel
|
| 7 |
Computational insight into the formation of cation-π/cation-lone pair complexes between 3d-metal (II) ions and furan
|
Saha, Bapan
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31 |
2 |
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artikel
|
| 8 |
Computational investigation of the perylene-TCNQ complex: effects of chalcogen and fluorine substitutions
|
Bajpai, Shubham
|
|
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31 |
2 |
|
artikel
|
| 9 |
Correction to: Constructing, in silico, molecular self‑aggregates and micro‑hydrated complexes of oxirene and thiirene
|
Lande, Dipali N.
|
|
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31 |
2 |
|
artikel
|
| 10 |
Density functional theory study of hydrogen and oxygen reactions on NiO(100) and Ce doped NiO(100)
|
Yang, Bingxing
|
|
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31 |
2 |
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artikel
|
| 11 |
DFT study of the binary intermetallic compound NdMn2 in different polytypic phases
|
Murad, Murad
|
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31 |
2 |
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artikel
|
| 12 |
Effect of composition, temperature, and grain size on mechanical behavior and deformation mechanism of lightweight magnesium alloy
|
Bui, Thi-Xuyen
|
|
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31 |
2 |
|
artikel
|
| 13 |
Hybrid molecular-scale and continuum modeling of two-dimensional flow between inhomogeneous solid surfaces and its application to the thrust bearing
|
Shao, Xiaoying
|
|
|
31 |
2 |
|
artikel
|
| 14 |
Insights into the adsorption mechanisms of VOCs molecules on non-oxidized and oxidized SnO2 (110) monolayer: DFT analysis
|
Soumane, Mouad
|
|
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31 |
2 |
|
artikel
|
| 15 |
In silico-based investigation of the molecular mechanism of Artocarpus communis seed hexane fraction against metabolic syndrome
|
Elbasyouni, Amel
|
|
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31 |
2 |
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artikel
|
| 16 |
Investigating the decomposition mechanism of DNAN/DNB cocrystal explosive under high temperature using ReaxFF/lg molecular dynamics simulations
|
Li, Xin-yi
|
|
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31 |
2 |
|
artikel
|
| 17 |
Molecular dynamic simulation study on the influence of heating rate on the thermal decomposition process of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)
|
Wei, Xianfeng
|
|
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31 |
2 |
|
artikel
|
| 18 |
Molecular dynamics simulation of CL-20 based high temperature resistant PBX
|
Chen, Ya-fang
|
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31 |
2 |
|
artikel
|
| 19 |
Molecular dynamics work on thermal conductivity of SiGe nanotubes
|
Huang, Yao
|
|
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31 |
2 |
|
artikel
|
| 20 |
Molecular structure characteristic of coals of different rank
|
Shang, Xiulin
|
|
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31 |
2 |
|
artikel
|
| 21 |
Monolayer MoS2 with S vacancy defects doped with Group V non-metallic elements (N, P, As): a first-principles study
|
Zhang, Junxiang
|
|
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31 |
2 |
|
artikel
|
| 22 |
Plasma-driven synthesis of nitrogen-doped graphene: unveiling the reaction mechanism and kinetic insights
|
Dong, Chuanhao
|
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31 |
2 |
|
artikel
|
| 23 |
Prediction of endohedral borafullerenes X@B32C36 (X = CH4, BH4−, H2O, and NH3) with a B32C36 shell isovalent with C60
|
Zhang, Ting
|
|
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31 |
2 |
|
artikel
|
| 24 |
Quantum chemical studies of carbon-based graphene-like nanostructures: from benzene to coronene
|
Soares Vanny, Alberto
|
|
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31 |
2 |
|
artikel
|
| 25 |
Solvent influence on the optical absorption, frontier molecular orbitals, and electronic structure of 1-bromo adamantane
|
Aravindhan, R.
|
|
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31 |
2 |
|
artikel
|
| 26 |
π-π stacking interactions in tryptophan-lumiflavin-tyrosine: a structural model for riboflavin insertion into riboflavin-binding protein
|
Marincean, Simona
|
|
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31 |
2 |
|
artikel
|
| 27 |
Structure and dynamics of piperidinium based amino acid ionic liquids: a computational investigation
|
Dubey, Khusboo
|
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31 |
2 |
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artikel
|
| 28 |
Study on the modulation mechanism of the optoelectronic properties based on common electrode metal atom adsorption on graphene/MoTe2
|
Li, Jiabin
|
|
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31 |
2 |
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artikel
|
| 29 |
Synergizing Monte Carlo simulations and experimental insights for efficient cationic dye removal using natural fluorapatite
|
El Mrabet, Imane
|
|
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31 |
2 |
|
artikel
|
| 30 |
The influence of temperature and pressure on the self-diffusion characteristics and mechanical sensitivity of DNTF: a molecular dynamics study
|
Li, Chen
|
|
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31 |
2 |
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artikel
|
| 31 |
Theoretical study on highly nitrated sensitive pyrazole isomers in the presence of external electric field
|
Bo, Mengjie
|
|
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31 |
2 |
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artikel
|
| 32 |
Thermophysical properties of graphene reinforced with polymethyl methacrylate nanoparticles for technological applications: a molecular model
|
López-Chávez, Ernesto
|
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31 |
2 |
|
artikel
|
| 33 |
Towards a unified fold-cusp model for bond polarity scaling: electron rearrangements in the pyrolytic isomerization of cubane to cyclooctatetraene
|
Ayarde-Henríquez, Leandro
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31 |
2 |
|
artikel
|
| 34 |
TransConv: convolution-infused transformer for protein secondary structure prediction
|
Das, Sayantan
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31 |
2 |
|
artikel
|
| 35 |
Transition state theoretical modelling of molecular diffusion within the narrow pores of brewsterite zeolite
|
Feng, Yali
|
|
|
31 |
2 |
|
artikel
|
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