| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio investigation of Co–Ta–Sn Heusler alloys for thermoelectric applications
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Santos, Alan A.G.
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1229 |
C |
p.
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artikel
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| 2 |
A computational characterization of the reaction mechanisms for the reactions N(2D) + CH3CN and HC3N and implications for the nitrogen-rich organic chemistry of Titan
|
Mancini, Luca
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1229 |
C |
p.
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artikel
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| 3 |
A theoretical investigation on hirshfeld surface, IR., UV–Vis, 1H and 13C NMR spectra, nonlinear optical properties, and in silico molecular docking of an organometallic compound: Dibromobis(l-proline)zinc(II)
|
Zohra Boudjenane, Fatima
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1229 |
C |
p.
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artikel
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| 4 |
Atmospherically relevant halogen- and hydrogen- bond complex [CCl4 (H2Y)n] with Y = O and S, n ≤ 4: A computational study on Rayleigh scattering properties
|
Agrawal, Sumit Kumar
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1229 |
C |
p.
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artikel
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| 5 |
Based on density functional theory: Reactions mechanism of Tan (n = 2–5) clusters and water molecules
|
Hu, Jiabao
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1229 |
C |
p.
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artikel
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| 6 |
Beyond vanilla: The dissociation mechanism of vanillin in four charge states
|
Wu, Xiangkun
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1229 |
C |
p.
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artikel
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| 7 |
Combined electrochemical, DFT/MD-simulation and hybrid machine learning based on ANN-ANFIS models for prediction of doxorubicin drug as corrosion inhibitor for mild steel in 0.5 M H2SO4 solution
|
Abeng, Fidelis Ebunta
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1229 |
C |
p.
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artikel
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| 8 |
Computational selection of singlet fission colorants
|
López-Carballeira, Diego
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1229 |
C |
p.
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artikel
|
| 9 |
Copyrolysis characteristics of polyvinyl chloride, polyethylene and polypropylene based on ReaxFF molecular simulation
|
Xu, Sijia
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1229 |
C |
p.
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artikel
|
| 10 |
Data-driven investigation to model the corrosion inhibition efficiency of Pyrimidine-Pyrazole hybrid corrosion inhibitors
|
Akrom, Muhamad
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1229 |
C |
p.
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artikel
|
| 11 |
Density functional and force field modeling of multi-walled WS2 nanotubes
|
Bandura, Andrei V.
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1229 |
C |
p.
|
artikel
|
| 12 |
DFT studies on the reaction mechanism of Ru(II)-catalyzed the CH activation of aromatic amide and alkylation of non-active olefins
|
Zhu, Xin-Rui
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1229 |
C |
p.
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artikel
|
| 13 |
Does the dissociation of guaiacol family radical cations mimic their thermal decomposition?
|
Gondarry, Sandesh
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1229 |
C |
p.
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artikel
|
| 14 |
Editorial Board
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|
1229 |
C |
p.
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artikel
|
| 15 |
Electron density analysis of the ionized states of Watson-Crick GC base pair: A novel approach to investigate the cause of altered base pairing
|
Ayub, Md Ashraf
|
|
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1229 |
C |
p.
|
artikel
|
| 16 |
Exploring polaron formation in PEDOT oligomers through Advanced DFT analysis
|
Padilla-Hernandez, Ricardo E.
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|
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1229 |
C |
p.
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artikel
|
| 17 |
First-principles investigations upon Pd-decorated Janus WSSe monolayer for sensing typical gases in overload dry-type transformers
|
Hu, Shuichao
|
|
|
1229 |
C |
p.
|
artikel
|
| 18 |
Fully relativistic study of polyatomic closed-shell E121X3 (X = I, At, Ts) molecules: Effects of Gaunt interaction, relativistic effects and advantages of an exact-two component (X2C) hamiltonian
|
de Macedo, Luiz Guilherme Machado
|
|
|
1229 |
C |
p.
|
artikel
|
| 19 |
Functionalization of fused imidazole-oxadiazole, triazole-oxadiazole and tetrazole-oxadiazole skeletons: Search for stable and potential energetic materials
|
Devi, Rimpi
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1229 |
C |
p.
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artikel
|
| 20 |
Insight into the effect of functional groups on the inhibition performance for imidazoline: DFT and MD simulations
|
Leng, Manxi
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1229 |
C |
p.
|
artikel
|
| 21 |
Machine learning estimation of reaction energy barriers
|
Ji, Hongchen
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1229 |
C |
p.
|
artikel
|
| 22 |
Main group tin single atom catalyst supported by C5N monolayer for oxygen evolution reactions
|
Du, Yijun
|
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|
1229 |
C |
p.
|
artikel
|
| 23 |
Novel 2-D phosphorene-based drug delivery system for anti-HIV zidovudine drug to enhance the therapeutic effects: A first-principles based study
|
Ullah, Sami
|
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|
1229 |
C |
p.
|
artikel
|
| 24 |
Novel insight on aromaticity enhancement of pyridone heterocycles using the anomeric effect-Schleyer hyperconjugation aromaticity: A DFT and NBO study
|
Saeidian, Hamid
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1229 |
C |
p.
|
artikel
|
| 25 |
Predicting the activity of methoxyphenol derivatives antioxidants: I. Structure and reactivity of methoxyphenol derivatives, a DFT approach
|
Khelifi, Roumaissa
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1229 |
C |
p.
|
artikel
|
| 26 |
Quantum chemical analysis of the molecular mechanism and selectivity of the 32CA reaction of nitrile oxides with 5-(ethylthio) furan-2(5H)-ones and N-substituted-2-azanorborn-5-ene
|
Abdullah, Harun
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1229 |
C |
p.
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artikel
|
| 27 |
Role of the amide group in the design of the superbases constructed upon bicyclo[2.2.2]octane framework. Intra- vs. intermolecular hydrogen bonding
|
Glasovac, Zoran
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1229 |
C |
p.
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artikel
|
| 28 |
Roles of bridges on Electronic, linear and nonlinear optical Properties: A computational study on zwitterions with N-methyl pyridinium and p-Dicyanomethanide phenylene
|
Pant, Divya
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1229 |
C |
p.
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artikel
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| 29 |
Sensing of H2S, NO2, SO2 , and O3 through pristine and Ni-doped Zn12O12 nanocage
|
Munsif, Sajida
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1229 |
C |
p.
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artikel
|
| 30 |
Structural and vibrational spectroscopic signature of a bio-relevant molecule: (E)-3-(2-(4-methoxyphenyl)hydrazineylidene)chromane-2, 4-dione
|
K. Vishwkarma, A.
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1229 |
C |
p.
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artikel
|
| 31 |
Study of a smooth interpolation between Hirshfeld and iterative Hirshfeld population analyses
|
Carmona-Espíndola, Javier
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1229 |
C |
p.
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artikel
|
| 32 |
Study on the electronic structures, mechanical properties, and lithium-ion migration of Mo-N co-doped LiFePO4 by first-principles
|
Li, Tingbi
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1229 |
C |
p.
|
artikel
|
| 33 |
Synthesis, characterization, bioactivity and antioxidant properties of new acridine derivatives. Experimental and DFT studies
|
Almodarresiyeh, Hora Alhosseini
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1229 |
C |
p.
|
artikel
|
| 34 |
Synthesis, geometrical, spectral and anti bacterial studies of 4-hydroxy-3-methoxybenzaldehyde thiosemicarbazone by experimental and theoretical investigations
|
Swaminathan, J.
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1229 |
C |
p.
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artikel
|
| 35 |
The cooperative effect of HX (X = Br, F) acids in CH3SH clusters
|
Maşlakcı, Zafer
|
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1229 |
C |
p.
|
artikel
|
| 36 |
The influence of proton-donor solvent on [4+2] benzannulation reaction of dienal with tertiary enaminone
|
Tian, Yin
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1229 |
C |
p.
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artikel
|
| 37 |
Theoretical analysis of Ni atom-doped MXene for improving the catalytic degradation performance of SF6
|
Wang, Long
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1229 |
C |
p.
|
artikel
|
| 38 |
Theoretical study of novel oxazine energetic compounds: Enthalpy of formation, detonation performance, and sensitivity
|
Wang, Zhaoxiong
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1229 |
C |
p.
|
artikel
|
| 39 |
Toward metal- and catalyst-free Reactions: Deciphering the substituent and external electric field effects on the Diels-Alder reaction between ethylene and nitrosoethylene
|
Braga, Letícia Santos
|
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1229 |
C |
p.
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artikel
|
| 40 |
Understanding the adsorption behavior of C2H3Cl on pristine, Al-, and Ga-doped boron nitride nanosheets
|
Doust Mohammadi, Mohsen
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|
1229 |
C |
p.
|
artikel
|
| 41 |
Understanding the chemical reactivity and biological properties of patellamides using theoretical and computational methods
|
Flores-Holguín, Norma
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1229 |
C |
p.
|
artikel
|
| 42 |
Understanding the mechanism of thermal decomposition of benzoylformic acid
|
Giraldo-Alzate, Daniel F.
|
|
|
1229 |
C |
p.
|
artikel
|
| 43 |
Unveiling the antioxidant potential of newly designed phenylethylamine derivatives through computational chemistry: Significance of acid dissociation constants
|
Morales-García, Carolina B.
|
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1229 |
C |
p.
|
artikel
|
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