| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A B3LYP-D3 computational study of electronic, structural and torsional dynamic properties of mono-substituted naphthalenes: the effect of the nature and position of substituent
|
Benalia, Amina
|
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30 |
3 |
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artikel
|
| 2 |
A computational study of H-bonded networks in cyclic water clusters, (H2O)n (n = 3–12)
|
Zeinalipour-Yazdi, Constantinos D.
|
|
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30 |
3 |
|
artikel
|
| 3 |
A molecular dynamics simulation of the effect of the toluene catalytic ratios and initial temperature on the catalytic combustion of air/methane inside a microchannel
|
Badakhshian, Seyed Masoud
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|
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30 |
3 |
|
artikel
|
| 4 |
Anisotropies in electronic densities and electrostatic potentials of Halonium Ions: focus on Chlorine, Bromine and Iodine
|
Ramasami, Ponnadurai
|
|
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30 |
3 |
|
artikel
|
| 5 |
A physical organic strategy to predict and interpret stabilities of chemical bonds in energetic compounds for the discovery of thermal-resistant properties
|
Liu, Haitao
|
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30 |
3 |
|
artikel
|
| 6 |
Cobalt group transition metals (TM: Co, Rh, Ir) coordination of S-doped porphyrins (TM_S@PPR) as sensors for molecular SO2 gas adsorption: a DFT and QTAIM study
|
Raimi, Monsurat Alarape
|
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30 |
3 |
|
artikel
|
| 7 |
Computational-based investigation of antioxidative potential polyphenolic compounds of Salvia officinalis L.: combined DFT and molecular docking approaches
|
Bendaas, Ridha
|
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30 |
3 |
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artikel
|
| 8 |
Computational studies of the influence of auxiliary acceptors in the D-A'-π-A structure of organic dyes on the photovoltaic performance of dye solar cells
|
Britel, Omar
|
|
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30 |
3 |
|
artikel
|
| 9 |
Correction to: Quantum chemical “Aufbau” principles: how to estimate the shape of highly flexible (bio-)polymers? A recursively extendable “chemion picture” of Euler-Hückel-type
|
Koch, Wolfhard H. G.
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|
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30 |
3 |
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artikel
|
| 10 |
COSMO-RS-based assessment of thermodynamic tools in predicting the polar and non-polar solvents efficiency in vegetable oil extraction
|
Al-Maari, Mohammed Abobakr
|
|
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30 |
3 |
|
artikel
|
| 11 |
Disaggregation of amyloid-beta fibrils via natural metabolites using long timescale replica exchange molecular dynamics simulation studies
|
Uttarkar, Akshay
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30 |
3 |
|
artikel
|
| 12 |
Effect of tensile deformation on the optoelectronic properties of black phosphine-doped lithium atoms
|
Huang, Zenan
|
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30 |
3 |
|
artikel
|
| 13 |
Electronic structure and optical properties of In- and Vacancy-doped 6H-SiC: a first-principles study
|
Wang, Xin
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30 |
3 |
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artikel
|
| 14 |
Employing neural density functionals to generate potential energy surfaces
|
Jijila, B
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30 |
3 |
|
artikel
|
| 15 |
Enhancement of gas adsorption on transition metal ion–modified graphene using DFT calculations
|
Li, Jie
|
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30 |
3 |
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artikel
|
| 16 |
Evaluation of the inhibitory potential of bioactive compounds against SARS-CoV-2 by in silico approach
|
Rani, J Mariya Sneha
|
|
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30 |
3 |
|
artikel
|
| 17 |
Exploring the binding mechanism of a small molecular Hsp70-Bim PPI inhibitor through molecular dynamic simulation
|
Li, Xin
|
|
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30 |
3 |
|
artikel
|
| 18 |
First-principles study of the effects of doping B, N, and O on the photoelectric properties of Cr adsorbed GaS
|
Yang, Xiaotong
|
|
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30 |
3 |
|
artikel
|
| 19 |
First principle study of the effect of doping on the optoelectronic properties of Cr-adsorbed MoS2
|
Wei, Ran
|
|
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30 |
3 |
|
artikel
|
| 20 |
Formic acid stability in different solvents by DFT calculations
|
da Silva Alvim, Raphael
|
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30 |
3 |
|
artikel
|
| 21 |
Influence of chloride salt erosion on the adhesion of asphalt-aggregate interfaces considering mineral anisotropy: insights from molecular dynamics
|
Sun, Enyong
|
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30 |
3 |
|
artikel
|
| 22 |
In silico elucidation for the identification of potential phytochemical against ACE-II inhibitors
|
Gayathiri, Ekambaram
|
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30 |
3 |
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artikel
|
| 23 |
Lead-free alternative cation (Ethylammonium) in organometallic perovskites for thermoelectric applications
|
Dubey, Anusha
|
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30 |
3 |
|
artikel
|
| 24 |
Nano-friction behavior and deformation study of hydroxyapatite in ultra-precision polishing process
|
Lu, Weixi
|
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30 |
3 |
|
artikel
|
| 25 |
Non-relativistic energy equations for diatomic molecules constrained in a deformed hyperbolic potential function
|
Omugbe, E.
|
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30 |
3 |
|
artikel
|
| 26 |
N2 reduction to NH3 on surfaces of Co-Al18P18, Ni-Al21N21, Fe-B24N24, Mn-B27P27, Ti-C60 and Cu-Si72 catalysts
|
Hsu, Chou-Yi
|
|
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30 |
3 |
|
artikel
|
| 27 |
Phillyrin: an adipose triglyceride lipase inhibitor supported by molecular docking, dynamics simulation, and pharmacological validation
|
Zhou, Chenyu
|
|
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30 |
3 |
|
artikel
|
| 28 |
Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: a DFT study
|
Shafiq, Faiza
|
|
|
30 |
3 |
|
artikel
|
| 29 |
Structural, elastic, electronic, and optical properties of lead-free halide double perovskites Cs2BꞌBꞌꞌBr6 (BꞌBꞌꞌ: BeMg, CdBe, CdGe, GeMg, GeZn, MgZn): Ab initio calculations
|
Caid, Messaoud
|
|
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30 |
3 |
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artikel
|
| 30 |
Structural, electronic and thermoelectric properties of monolayer TiSe2
|
Paliwal, Uttam
|
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30 |
3 |
|
artikel
|
| 31 |
Study on the electronics and structural properties of transition metal–doped La2Mo2O9
|
Gaur, Priyanshi
|
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30 |
3 |
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artikel
|
| 32 |
Temperature-dependent failure of atomically thin MoTe2
|
Haider, A. S. M. Redwan
|
|
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30 |
3 |
|
artikel
|
| 33 |
Theoretical investigation of hydrogen sulfide capture from methane binary mixture using s-heptazine-based metal–organic framework
|
Essalhi, Mohamed
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30 |
3 |
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artikel
|
| 34 |
The regulation of high-energy insensitive compound 2,6-diamino-3,5-dinitropyrazine-1-oxide by external electric field
|
Chen, Jun
|
|
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30 |
3 |
|
artikel
|
| 35 |
Total absorption spectrum of benzene aggregates obtained from two different approaches
|
Montserrat, Ricardo
|
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30 |
3 |
|
artikel
|
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