| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comparative electronic structure analysis of reactive metabolites of oxicams
|
Burman, Joydeep
|
|
|
1237 |
C |
p.
|
artikel
|
| 2 |
A DFT and TD-DFT studies of the photosensitizing capabilities of thiophene-based dyes
|
Anan, Jones
|
|
|
1237 |
C |
p.
|
artikel
|
| 3 |
A DFT study on boron carbon nitride and in-plane graphene-boron nitride nanosheets for O3 and F2 gas sensing
|
Rocky, Mahabub Hasan
|
|
|
1237 |
C |
p.
|
artikel
|
| 4 |
A DFT study on possible mechanisms for Aza-Baeyer-Villiger rearrangement reaction of cyclobutanone with aminodiphenylphosphonate
|
Jin, Peng
|
|
|
1237 |
C |
p.
|
artikel
|
| 5 |
A DFT study on the role of alkoxysilanes in the polymerization of isoprene over Ziegler-Natta catalyst
|
Zhao, Ang
|
|
|
1237 |
C |
p.
|
artikel
|
| 6 |
An in-situ investigation on the microstructure and viscosity characteristic of mold flux during slag-metal reaction process
|
Zhao, Aihua
|
|
|
1237 |
C |
p.
|
artikel
|
| 7 |
Arylsilane derivatives of 1,3-diphenylisobenzofuran (DPBF) for better organic transistor applications and photophysical properties
|
Sardar, Subhankar
|
|
|
1237 |
C |
p.
|
artikel
|
| 8 |
A theoretical description for competitive adsorption at the Solid/Solution interface
|
Bashiri, Hadis
|
|
|
1237 |
C |
p.
|
artikel
|
| 9 |
Atmospheric reactions of hydroperoxymethyl thioformate with sulfur trioxide catalyzed by water monomer and hydrolysis of sulfur trioxide catalyzed by hydroperoxymethyl thioformate
|
Zhang, Xi
|
|
|
1237 |
C |
p.
|
artikel
|
| 10 |
Comparative assessment of the direct and isodesmic methods for pKa calculation of monocarboxylic acids using density functional theory
|
Ribeiro Dutra, Felipe
|
|
|
1237 |
C |
p.
|
artikel
|
| 11 |
Complexation of Sc3N@C80 as a model rare-earth nitride cluster fullerene with different crystallizing agents: A DFT analysis
|
Martínez-Flores, César
|
|
|
1237 |
C |
p.
|
artikel
|
| 12 |
Complexation of trivalent Eu and Am ions with phenanthroline-derived ligands tuned by rotating thiazole/oxazole substituents
|
You, Xin-Yu
|
|
|
1237 |
C |
p.
|
artikel
|
| 13 |
Computational profiling of the fast, base-free synthesis of quinolin-2(1H)-ones
|
Masora, Blessing F.
|
|
|
1237 |
C |
p.
|
artikel
|
| 14 |
Computational study of charge transfer iso-surface in first three excited states, electron-hole transition effects, chemical nature and bond order analysis investigations of chrysogine
|
Bhargiri, Jayanth Jawahar
|
|
|
1237 |
C |
p.
|
artikel
|
| 15 |
Density functional theory analyses of an iron-doped nanocage for the adsorption of allopurinol drug towards the development of novel carriers
|
Saadh, M.J.
|
|
|
1237 |
C |
p.
|
artikel
|
| 16 |
Density functional theory studies on dehydrogenation of methanol to formaldehyde on Pt(111) surface at different coverage
|
Tong, Yong-Chun
|
|
|
1237 |
C |
p.
|
artikel
|
| 17 |
Determination of GaN nanosensor for scavenging of toxic heavy metal ions (Mn2+, Zn2+, Ag+, Au3+, Al3+, Sn2+) from water: Application of green sustainable materials by molecular modeling approach
|
Mollaamin, Fatemeh
|
|
|
1237 |
C |
p.
|
artikel
|
| 18 |
DFT investigation for the mechanisms of γ-butyrolactones from styrene and acrylic acid, catalyzed by NMA*BF4 and PhSSPh
|
Yang, Bing
|
|
|
1237 |
C |
p.
|
artikel
|
| 19 |
Dissolved gases analysis in transformer oil using TM (Pd, Ir, Au) modified MoSSe monolayer: A DFT study
|
Jiang, Tianyan
|
|
|
1237 |
C |
p.
|
artikel
|
| 20 |
Editorial Board
|
|
|
|
1237 |
C |
p.
|
artikel
|
| 21 |
Elucidating fluorination effect on benzodithiophene-based donor material in organic solar cells
|
Chen, Zhi-Xue
|
|
|
1237 |
C |
p.
|
artikel
|
| 22 |
Evaluating the drug delivery potential of graphene, BC3, and NC3 nanosheets for cyclophosphamide: A computational study analyzing static electric field and solvent effects through DFT, TD-DFT, and NLO techniques
|
Rezaei-Sameti, M.
|
|
|
1237 |
C |
p.
|
artikel
|
| 23 |
Exploration of the hydrea anticancer and a silicon carbide graphene-flake interacting complexes using density functional theory calculations
|
Faridi Sani, Nasim
|
|
|
1237 |
C |
p.
|
artikel
|
| 24 |
First principles investigation on zigzag nanoribbons of X-Nitrides (X=B,Al,Ga) for hydrogen cyanide gas sensor
|
Rai, Sudhir
|
|
|
1237 |
C |
p.
|
artikel
|
| 25 |
First-Principles study KDP crystals with defect cluster [MgK + SiP]
|
Zhu, Jiachen
|
|
|
1237 |
C |
p.
|
artikel
|
| 26 |
First-principles study of CH2O, CH4, Cl2, HCN, and CNCl gas adsorption behavior by h-BN boron site modification
|
Zhu, Pengcheng
|
|
|
1237 |
C |
p.
|
artikel
|
| 27 |
Hydrolysis of acrolein promoted by water, ammonia or formic acid in the atmosphere: A theoretical investigation
|
Du, Benni
|
|
|
1237 |
C |
p.
|
artikel
|
| 28 |
Impact of substituents at the para position of C-Nitroso over N-Nitroso diphenylamine on static and frequency dependent nonlinear optical Properties: DFT and TD-DFT
|
Ali Siddiqui, Zahir
|
|
|
1237 |
C |
p.
|
artikel
|
| 29 |
Intramolecular steric and relaxation analysis of nitrogen clusters
|
Jamalian, B.
|
|
|
1237 |
C |
p.
|
artikel
|
| 30 |
Investigation of adsorption behavior of penicillamine anticancer drug upon B12P12, Ga12P12, and B6Ga6P12 fullerene-like nano-cages: A DFT insight
|
Khaleghian, Mehrnoosh
|
|
|
1237 |
C |
p.
|
artikel
|
| 31 |
Molecular engineering of benzothiadiazole core based non-fullerene acceptors to tune the optoelectronic properties of perovskite solar cells
|
Rani, Asifa
|
|
|
1237 |
C |
p.
|
artikel
|
| 32 |
Quantum computational, charge density, optical, molecular reactivity and thermodynamical analysis of Di-Halogen substituted nicotinic acid derivatives
|
Sravanthi, R.
|
|
|
1237 |
C |
p.
|
artikel
|
| 33 |
Relativistic two-component density functional study of ethyl 2-(2-Iodobenzylidenehydrazinyl)thiazole-4-carboxylate
|
Wasif Baig, Mirza
|
|
|
1237 |
C |
p.
|
artikel
|
| 34 |
Revealing the adsorption of sulfanilamide on pristine Ag3, Au3, Cu3 and AgAuCu clusters: Sensing mechanism, SERS activity and docking studies by DFT
|
Al-Otaibi, Jamelah S.
|
|
|
1237 |
C |
p.
|
artikel
|
| 35 |
Revealing the mechanism, Regio- and stereo selectivity and solvent effects of [3 + 2] cycloaddition reactions involving N-benzyl fluoro nitrone and electron-deficient alkynes
|
Boutiddar, Rachid
|
|
|
1237 |
C |
p.
|
artikel
|
| 36 |
Solvent effects and Raman enhancement during the adsorption of atrazine on pristine Ag, Au, Cu and mixed clusters
|
Aneesh, Kumar R.
|
|
|
1237 |
C |
p.
|
artikel
|
| 37 |
Structural evolution and hydrogen storage properties of ScH n − (n = 10–20) clusters
|
Ren, Mengxue
|
|
|
1237 |
C |
p.
|
artikel
|
| 38 |
Systematic exploration of N, O coordination number on the catalytic performance for oxygen reduction and oxygen evolution
|
Chen, Xianjun
|
|
|
1237 |
C |
p.
|
artikel
|
| 39 |
The influence of Sc, V, Cr, Co, Cu, Zn as ferromagnetic semiconductors implanted on B5N10-nanocarrier for enhancing of NO sensing: An environmental eco-friendly investigation
|
Mollaamin, Fatemeh
|
|
|
1237 |
C |
p.
|
artikel
|
| 40 |
The inhibitor activity of some azo compound derivatives using density functional theory and molecular dynamics simulations
|
Mustafa Mamad, Dyari
|
|
|
1237 |
C |
p.
|
artikel
|
| 41 |
Theoretical investigation of high energy density materials based on trinitromethyl substituted 1,3-diazete
|
Ameen, Rahana
|
|
|
1237 |
C |
p.
|
artikel
|
| 42 |
Theoretical investigation on the “turn-on” mechanism of a novel fluorescent probe TB-N2H4: Twisted intramolecular charge transfer and excited-state dual proton transfer
|
Guan, Xiaotong
|
|
|
1237 |
C |
p.
|
artikel
|
| 43 |
Theoretical study on CO production mechanism from CO2 reduction on Cu–catalyst surface with different oxidation states
|
Tian, Shengnan
|
|
|
1237 |
C |
p.
|
artikel
|
| 44 |
Thermodynamics properties of L120R mutant pyrazinamidase and pyrazinamide resistance
|
Khan, Muhammad Tahir
|
|
|
1237 |
C |
p.
|
artikel
|
| 45 |
The structural, mechanical, electronic, lattice dynamics and thermodynamic properties of TaTSi (T = Rh, Os, Ir) compounds by first-principles calculations
|
Guo, Yong
|
|
|
1237 |
C |
p.
|
artikel
|
| 46 |
Unveiling [3 + 2] cycloaddition reactions of diphenyl diazomethane to thiobenzophenone and cycloaliphatic thioketones in the light of molecular electron density theory
|
Mondal, Bhaskar
|
|
|
1237 |
C |
p.
|
artikel
|
| 47 |
Unveiling the mechanism and selectivity of the [3 + 2] cycloaddition reactions of nitrone with acetylene derivatives leading to anticancer 4-isoxazoline derivatives from the MEDT perspective
|
Mellaoui, Moulay Driss
|
|
|
1237 |
C |
p.
|
artikel
|
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