| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational investigation of XnK(X = Mn, Fe, co; n = 1–8) clusters by density functional theory
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Shi, Shunping
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1238 |
C |
p.
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artikel
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| 2 |
ANN and DFT investigation of 55-atom icosahedral Ag-Pt nanoalloys: Understanding structure, dynamics, and O 2 activation
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Ojha, Abhishek
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1238 |
C |
p.
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artikel
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| 3 |
Assessing the electronic properties of bimetallic complexes with N-M-N-M cycle (M = Ag, Au and Cu)
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Zarate, Ximena
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1238 |
C |
p.
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artikel
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| 4 |
A theoretical investigation on MgB11N12, GeB11N12, GaB11N12, SiB11N12, AlB11N12, and pristine B12N12 clusters for sensing Memantine and its drug delivery for Alzheimer’s disease
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Abbasi, Maryam
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1238 |
C |
p.
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artikel
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| 5 |
Be12B12: A core@cage structure beryllo-borospherene
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Yang, Yue-Ju
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1238 |
C |
p.
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artikel
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| 6 |
Comparative structural analysis of anhydrous and monohydrated polymorphs of diclofenac diethylammonium: Implications for stability, dissolution, and bioavailability
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Sallum, Lóide O.
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1238 |
C |
p.
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artikel
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| 7 |
Deciphering the impact of superalkali metals [M3O (M = Li, Na, K)] doping on sulflower for enhanced NLO responses with efficient energetic offsets: A density functional theory perspective
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Aslam, Ujala
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1238 |
C |
p.
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artikel
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| 8 |
Density functional theory analysis of MoTe2 decorated with transition metals (V, Cr, Mn) for hazardous gases adsorption
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Tang, Hao
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1238 |
C |
p.
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artikel
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| 9 |
Determination of stability constants of Cu(II)2-bistren cascade complexes by cellmetry method
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Purgel, Mihály
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1238 |
C |
p.
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artikel
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| 10 |
DFT analysis of Cs2NaBiCl6, Cs2NaBiBr6, and Cs2NaBiI6 perovskites for optoelectronic and thermoelectric applications
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Ouhammou, A.
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1238 |
C |
p.
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artikel
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| 11 |
Different functional groups dependent fluorescent properties for ESIPT-based ABTN derivatives: A theoretical study
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Zhang, Zhengyi
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1238 |
C |
p.
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artikel
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| 12 |
Dry reforming of methane over Ni5 nanocluster supported on double perovskite surface − A DFT study
|
Huzaifah, Muhammad
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1238 |
C |
p.
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artikel
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| 13 |
Editorial Board
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1238 |
C |
p.
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artikel
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| 14 |
Effect of loading different transition metals W, Pt and Pd monolayers on quinoline hydrogenation and C–N bond cleavage over Mo2C(001)
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Wang, Shuqi
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1238 |
C |
p.
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artikel
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| 15 |
Effect of the central atom and donor on linear and nonlinear optical properties of tricyanopyrrolidone derivatives: DFT and TD-DFT approach
|
Bagal, Mayuri S.
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1238 |
C |
p.
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artikel
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| 16 |
Exploring hybrid dihydrogen phosphate systems: Experimental and theoretical investigation
|
Rafik, Abdellatif
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1238 |
C |
p.
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artikel
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| 17 |
Exploring the impact of end-capped moieties on nonlinear optical response in d- π -a configurated based organoboron derivatives: A DFT/TD-DFT study
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Shafiq, Iqra
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1238 |
C |
p.
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artikel
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| 18 |
Exploring the interaction between graphyne and Purinethol: A DFT study of drug loading capacity
|
Zainul, Rahadian
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1238 |
C |
p.
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artikel
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| 19 |
Facilitating H migration on graphene by adsorbing on Au
|
Hinuma, Yoyo
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1238 |
C |
p.
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artikel
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| 20 |
First-principles investigation on the effect of Nb and Ta doping on the hydrogen storage performance of ZrCo
|
Zhang, Binjing
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1238 |
C |
p.
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artikel
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| 21 |
Force field and quantum mechanical study of 3-aminopropyltriethoxy silane sorption on hydroxyl free yttria surface
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Grassi, Antonio
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1238 |
C |
p.
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artikel
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| 22 |
Hirshfeld surface and fingerprint plot analysis of non-covalent interaction (NCI) in CuII −based catecholase models
|
Choudhury, Megha Sen
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1238 |
C |
p.
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artikel
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| 23 |
Hydrostatic pressure effects on Francium-based halide perovskites FrMI3 (M = Ca, Sr): A pathway to enhanced optoelectronic performance
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Abu Dujana, Wasif
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1238 |
C |
p.
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artikel
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| 24 |
Influence of external electric field on molecular microscopic descriptors of non-polar insulating gases
|
Yang, Shuai
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1238 |
C |
p.
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artikel
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| 25 |
Influence of substituent at the para position of tetraphenylethylene on static and dynamic nonlinear optical properties: In-silico approach
|
Ali Siddiqui, Zahir
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1238 |
C |
p.
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artikel
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| 26 |
Influence of the structure and gas-phase acidity of aromatic disulfonic acids on proton transfer and the formation of hydrogen-bonded complexes with pyridine derivatives
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Fedorov, M.S.
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1238 |
C |
p.
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artikel
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| 27 |
Insight into enhanced dehydrogenation of LiBH4 modified by Ti and O from first-principles calculations
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Hu, Chunyan
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1238 |
C |
p.
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artikel
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| 28 |
Insight into the structure of bimetallic metal-organic framework M/Zn-MOF-74 (M = Be, Mg, Ca, Sr, Ba): An in-silico study of the interaction with CO2, NO2 and H2O
|
Rifqi Najib, Muhammad
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1238 |
C |
p.
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artikel
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| 29 |
Intermolecular interactions between metallylenes and carbonyl chalcogenides: Chalcogen bond and tetrel bond
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Chen, Yishan
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1238 |
C |
p.
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artikel
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| 30 |
Investigating the physical characteristics of inorganic cubic perovskite CsZnX3 (X = F, Cl, Br, and I): An extensive ab initio study towards potential applications in photovoltaic perovskite devices
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Aqili, Akram
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1238 |
C |
p.
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artikel
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| 31 |
Investigation of structural engineering on the adsorption of thioguanine drug by ZnO nanotube: Density functional theory study
|
Saadh, Mohamed J.
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1238 |
C |
p.
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artikel
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| 32 |
Large π-π separation energies of energetic azafullerenes
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Tan, Bisheng
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1238 |
C |
p.
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artikel
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| 33 |
Molecular dynamics simulations on TiO2 quantum dots modified asphalt: Impact of size and concentration of quantum dots
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Hu, Jianying
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1238 |
C |
p.
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artikel
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| 34 |
Molecular engineering strategy and optoelectronic properties of diaminobenzene-thiazole π-conjugated small donor molecules for high-performance organic solar cells
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Sawadogo, René
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1238 |
C |
p.
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artikel
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| 35 |
Nanosheets adsorption and antiviral activity of Favipiravir drug against envelope proteins of yellow fever virus: DFT and molecular docking simulation study
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Albarakati, Roqaya
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1238 |
C |
p.
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artikel
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| 36 |
Optical Rotation Predictions for Rigid Chiral Solute-Achiral Solvent 1:1 Complexes with the PCM Model
|
Heo, Jiyoung
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1238 |
C |
p.
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artikel
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| 37 |
Path-dependent thermal rate constants: The case of the combustion reaction between methyl hexanoate and hydrogen atom
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Nascimento, Joel Leitão
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1238 |
C |
p.
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artikel
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| 38 |
Philicity indices of carbenes
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Korotkikh, Nikolai I.
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1238 |
C |
p.
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artikel
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| 39 |
Physisorption or chemisorption: Insight from AI computing model based on DFT, MC/MD-simulation for prediction of MOF-based inhibitor adsorption on Cu in brine solution
|
Amaka Chikaodili, Nkechinyere
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1238 |
C |
p.
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artikel
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| 40 |
Predicting decomposition temperatures and carbonization feasibility of heterocycles with their decomposition mechanism
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Poudel, Pitambar
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1238 |
C |
p.
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artikel
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| 41 |
Predicting the electronic, optical, and thermometric properties of novel K2LiSbX6 (X = Cl, Br, I) semiconductors: A first-principles study
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Waqas Iqbal, M.
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1238 |
C |
p.
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artikel
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| 42 |
Pt3 cluster doped SnS2 monolayer as a gas-sensing material to C4F7N decomposition: A DFT study
|
Zhou, Zhengwei
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1238 |
C |
p.
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artikel
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| 43 |
Quantum chemical modeling of the spectral properties of oligofluorenes
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Kurtsevich, A.E.
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1238 |
C |
p.
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artikel
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| 44 |
Role of cation nature in crown ether appended 25-Oxasmaragdyrins with second-order NLO responses: As potential and selective metal ions detector
|
Liu, Wen-bo
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1238 |
C |
p.
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artikel
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| 45 |
Selecting electronic transitions between graphyne and lithium ions for entanglement generation using new organic material
|
Silva, Lucas S.
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1238 |
C |
p.
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artikel
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| 46 |
Surface interaction and inhibition mechanism prediction of Aciclovir molecule on Fe (110) using computational model based on DFT, RDF and MD simulation
|
Chikaodili Anadebe, Valentine
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1238 |
C |
p.
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artikel
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| 47 |
Tailoring an iron-implemented graphene scaffold for trapping the seromycin drug using density functional theory calculations
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Salehi Rad, Mehdi
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1238 |
C |
p.
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artikel
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| 48 |
The determination of ADME, toxicity, drug-likeness parameters, and anticancer activity of cis-[Pt(Oro)(NH3)2]
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Bilkan, Çiğdem
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1238 |
C |
p.
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artikel
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| 49 |
The excited states and electronic energy transfer of cyano-substituted organic materials: A many-body Green’s function theory study
|
Zan, Fengjiao
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1238 |
C |
p.
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artikel
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| 50 |
The new type of heteroborospherene as a potential promising high drug-loading capacity for carmustine anticancer drug: Theoretical perspectives
|
Soleymanabadi, Hamed
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1238 |
C |
p.
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artikel
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| 51 |
Theoretical insights into interface effects on CO2 hydrogenation to methanol over In4O6/ZrO2(111) catalyst
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Yang, Na
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1238 |
C |
p.
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artikel
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| 52 |
Theoretical insights into the radical scavenging performance of common anti-agers from both kinetic and thermodynamic perspectives
|
Yuan, Jianyong
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1238 |
C |
p.
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artikel
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| 53 |
Theoretical investigation of the electronic and second-order non-linear optical properties of [n]helicene derivatives
|
Liu, Chengxiang
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1238 |
C |
p.
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artikel
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| 54 |
Theoretical studies on the excited-state properties of di(pyridinyl)methanone-based emitters with efficient thermally activated delayed fluorescence
|
Zou, Ya-tong
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1238 |
C |
p.
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artikel
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| 55 |
Theoretical studies the structure and properties of bicyclic and tricyclic hydrogen peroxide clusters (H2O2)n, n = 8–21: MP2 and DFT calculations
|
Kiselev, S.S.
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1238 |
C |
p.
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artikel
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| 56 |
Theoretical study of CO2 reduction on two-dimensional porphyrin metal–organic frameworks modified with various metal paddlewheel clusters or phenyl
|
An, Xiayu
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1238 |
C |
p.
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artikel
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| 57 |
Theoretical study of insertion of thiophene and novel pyridoquinazolinone-containing on the photoelectric properties of triphenylamine dye molecules
|
Zhong, Yanan
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1238 |
C |
p.
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artikel
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| 58 |
Theoretical study of the ability of symmetric and asymmetric N-donor ligands to separate Am(III) and Eu(III) and the bonding nature
|
Huang, Qijie
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1238 |
C |
p.
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artikel
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| 59 |
Theoretical study on the isomerization mechanism of visible light-driven azobenzene-based materials
|
Zhao, Jianqiang
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1238 |
C |
p.
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artikel
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| 60 |
Theoretical study on the microstructure and properties of Bi-Ti-O system
|
Wang, Chenyu
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1238 |
C |
p.
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artikel
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| 61 |
Thermal self-initiated polymerization of divinylbenzene under refining conditions
|
Zhu, Jiang-Yi
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1238 |
C |
p.
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artikel
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| 62 |
Thermodynamic and kinetic models for the photolytic and hydrolytic degradation of picaridin: A computational and theoretical study
|
Nelson, Peter N.
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1238 |
C |
p.
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artikel
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| 63 |
The study on the electron transfer between cytochrome c and single-walled carbon nanotube – The calculations of the reorganization free energy, the coupling matrix element and the rate constant
|
Wu, Wenze
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1238 |
C |
p.
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artikel
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| 64 |
Ti3C2Tx (T = F, O, OH) as a sensor for dissolved gas in transformer oil: A theoretical study
|
Zeng, Fuping
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1238 |
C |
p.
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artikel
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| 65 |
Toxic gas removal using transition metal-decorated Cyclo[18]carbon: A first principles prevision
|
Vadalkar, Shardul
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1238 |
C |
p.
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artikel
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| 66 |
Understanding adsorption ability of CNT (6, 6-6) and BNNT (6, 6-7) nanotubes for a novel hybrid pyrazole-indole drug, InPy-7a
|
Abdelaziz, Faten Adel
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1238 |
C |
p.
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artikel
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| 67 |
Why high spin? Why sulphur? Comparative analysis of catalytic oxidation by Compound I of cytochrome P450, catalase, peroxidase, and selenocysteine-modified P450
|
Pang, Siu-Kwong
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1238 |
C |
p.
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artikel
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