| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT-Based quantum analysis of Optimizing B3O3 as a Melphalan nanocarrier for cancer therapy
|
Salba,
|
|
|
1236 |
C |
p.
|
artikel
|
| 2 |
Adsorption of SF6 decomposition gases (H2S, SO2 and SOF2) on TM (Pd and Pt) modified monolayer ZrS2: A DFT study
|
Tan, Sirun
|
|
|
1236 |
C |
p.
|
artikel
|
| 3 |
Antioxidant properties of catechin and its 3′O-α-glucoside: Insights from computational chemistry calculations
|
Graton, Jérôme
|
|
|
1236 |
C |
p.
|
artikel
|
| 4 |
A study of thermodynamic and transport properties of Novichok agents (A230, A232, A234) via molecular dynamics simulations: Insights into Mirzayanov's proposed structures
|
Chalaris, Michail
|
|
|
1236 |
C |
p.
|
artikel
|
| 5 |
A theoretical approach to the corrosion inhibition of iron in acidic solution by a green formulation derived from Nigella sativa L seeds oil
|
Chellouli, Mohamed
|
|
|
1236 |
C |
p.
|
artikel
|
| 6 |
Boron-nitride nanostructures for the detection of harmful gases (CO, CO2, H2S, N2O, and SO2)
|
Palomino-Asencio, Luz
|
|
|
1236 |
C |
p.
|
artikel
|
| 7 |
Computational analysis of anionic dyes adsorption on the kaolinite (001) surface: Combination of quantum chemical calculations and molecular simulation methods
|
Amrhar, Otheman
|
|
|
1236 |
C |
p.
|
artikel
|
| 8 |
DFT/TDDFT studies on carbazole-antipyrine Schiff base organic dyes containing different πi-spacer for DSSCs applications
|
Wang, Yanjun
|
|
|
1236 |
C |
p.
|
artikel
|
| 9 |
Donor effect on the B ← N dative bond directed dye sensitized solar cell application
|
Behera, Anil Kumar
|
|
|
1236 |
C |
p.
|
artikel
|
| 10 |
Editorial Board
|
|
|
|
1236 |
C |
p.
|
artikel
|
| 11 |
Effect of substitution on thermal decomposition of formaldehyde: A theoretical study
|
Gulvi, Nitin R.
|
|
|
1236 |
C |
p.
|
artikel
|
| 12 |
Effects of chlorine and nitro groups on the crystal structure of novel 4-quinolinone derivatives from sulfonamide chalcone
|
Ternavisk, Ricardo R.
|
|
|
1236 |
C |
p.
|
artikel
|
| 13 |
Evaluate the potential of BC3 nanosheet in the recognition Methamphetamine drug concentration in the human body: Insights from simulation in the field of medicine
|
Batoo, Khalid Mujasam
|
|
|
1236 |
C |
p.
|
artikel
|
| 14 |
Evaluating the impact of structural and rotational isomerization, as well as halogenation, on Y18 and Y18-ID small molecule acceptors: A DFT and TD-DFT study
|
Cisneros-García, Z.N.
|
|
|
1236 |
C |
p.
|
artikel
|
| 15 |
GeSe nanoclusters as potential drug delivery agent for anti-cancer drugs: First-principles study
|
Abdelsalam, Hazem
|
|
|
1236 |
C |
p.
|
artikel
|
| 16 |
High switching characteristics and sensing-performance improvement of two-dimensional MN4 (M = Be, Mg, Ga) monolayer based nanodevices
|
Xie, Luzhen
|
|
|
1236 |
C |
p.
|
artikel
|
| 17 |
Influence of external electric field on properties of Cyclotriparaphenyl[6]carbon
|
Chen, Xin
|
|
|
1236 |
C |
p.
|
artikel
|
| 18 |
Insights into neodymium interaction with carboxylate-graphene-like support in presence of nitrate: A comparative DFT investigation
|
AL-Hamdani, Nasser
|
|
|
1236 |
C |
p.
|
artikel
|
| 19 |
Insights into the electronic, optical, and catalytic properties of finite biphenylene nanoribbons: First-principles study
|
Abdelsalam, Hazem
|
|
|
1236 |
C |
p.
|
artikel
|
| 20 |
Isomeric forms of 1,4-dioxane in a microsolvation environment
|
Balcı, Fatime Mine
|
|
|
1236 |
C |
p.
|
artikel
|
| 21 |
Molecular dynamics simulations to evaluate the decomposition properties of methane hydrate under different thermodynamic conditions
|
Hei, Yanxiao
|
|
|
1236 |
C |
p.
|
artikel
|
| 22 |
Molecular modelling of emerging contaminants adsorption in subunits of metal-organic frameworks
|
de Oliveira, Aline
|
|
|
1236 |
C |
p.
|
artikel
|
| 23 |
Niobium doped MoS2 with double S vacancy defects as gas sensing materials for sulfur-containing gas molecules: A first-principle investigation
|
Ding, Jijun
|
|
|
1236 |
C |
p.
|
artikel
|
| 24 |
p-Phenylene bridge induced dual twisting and metameric impacts on molecular structure and dipole Moments: A computational study on pyridinium phenolate mesomeric betaines using linear response theory
|
Sitha, Sanyasi
|
|
|
1236 |
C |
p.
|
artikel
|
| 25 |
Prediction of Anti-Corrosion performance of new triazole derivatives via Machine learning
|
Akrom, Muhamad
|
|
|
1236 |
C |
p.
|
artikel
|
| 26 |
Revealing patterns in Be12O12-metal nanocages as a nitrosourea drug delivery system: DFT, SERS, solvent effects and the role of periods and groups
|
Al-Otaibi, Jamelah S.
|
|
|
1236 |
C |
p.
|
artikel
|
| 27 |
Self-assembled crown ether (15CR5) with alkaline earth metals to stimulate nonlinear optical properties: The comprehensive study by silico technique
|
Ali, Qasim
|
|
|
1236 |
C |
p.
|
artikel
|
| 28 |
Shedding light on the strength, nature, and cooperativity/anti-cooperativity between intermolecular H…N hydrogen and Cl…C halogen bonds in the competitive binary and ternary complexes
|
Emamian, Saeedreza
|
|
|
1236 |
C |
p.
|
artikel
|
| 29 |
Solvation effects on the excitation dynamics, structural and photorelaxation, quantum chemical investigation, and photophysical properties of 2D p-expanded quinoidal terthiophene (2DQTTs): Outlook from Ab-initio calculations
|
Magu, Thomas O.
|
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|
1236 |
C |
p.
|
artikel
|
| 30 |
Solvent-induced 1H NMR chemical shifts of annulenes
|
Goyary, Swrangsi
|
|
|
1236 |
C |
p.
|
artikel
|
| 31 |
Structures, spectroscopy, binding and clustering energies of the hydrated copper dication clusters
|
Da-yang, Tabouli Eric
|
|
|
1236 |
C |
p.
|
artikel
|
| 32 |
Study on Pd-MoTe2 monolayer for adsorption and sensing of air decomposition products in air-insulated switchgear
|
Li, Peng
|
|
|
1236 |
C |
p.
|
artikel
|
| 33 |
Theoretical study of hydrogen storage in Li-decorated Al12N12 clusters
|
Zhang, Juan
|
|
|
1236 |
C |
p.
|
artikel
|
| 34 |
Transition metal-decorated MgO nanocages as drug carriers for the chlormethine drug
|
Asadi, Lida
|
|
|
1236 |
C |
p.
|
artikel
|
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