| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Accelerating design of phthalocyanine-based catalysts for electrocatalytic reduction of nitric oxide: A DFT and machine learning study
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Ye, Lixin
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1248 |
C |
p.
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artikel
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| 2 |
A comparative density functional theory (DFT) and molecular dynamics study on Natamycin and Cefmetazole as effective corrosion inhibitor for mild steel: Electronic properties and adsorption behavior
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Abeng, Fidelis E.
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1248 |
C |
p.
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artikel
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| 3 |
A density functional theory investigation of the adsorption of CH4, CO, CO2, H2, H2O, N2, NH3, NO, and NO2 on Mg20 and Mg19Zn clusters
|
Doust Mohammadi, Mohsen
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1248 |
C |
p.
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artikel
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| 4 |
Adsorption of Linuron by the chitosan-bentonite composite: Kinetic, thermodynamic, and theoretical studies
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Rissouli, Lama
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1248 |
C |
p.
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artikel
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| 5 |
Adsorption of organic pollutants on B12N12 and Al12N12 nanocages
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Geetha Sadasivan Nair, Remya
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1248 |
C |
p.
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artikel
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| 6 |
Aldehyde adsorption studies on α‑arsenic phosphorus monolayer – A first-principles investigation
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Balaji, M. Vijay
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1248 |
C |
p.
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artikel
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| 7 |
Anisotropic structural response and decomposition behaviors of Hexanitrostilbene under high pressure: Insights from ab initio calculations.
|
Ren, Hai-Chao
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1248 |
C |
p.
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artikel
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| 8 |
A theoretical evaluation of the multiple radical scavenging reactions of Hibiscetin
|
Ragi, C.
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1248 |
C |
p.
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artikel
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| 9 |
A theoretical study of the effect of end-group and center backbone modifications on the optoelectronic properties of Y6-based asymmetric LL3 non-fullerene
|
Yang, Liu
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1248 |
C |
p.
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artikel
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| 10 |
A theoretical study on absorbers for the intermediate band solar cell from group-IV element (Si, Ge, Sn) doped AgGaS2
|
Zhang, Shengfengrui
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1248 |
C |
p.
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artikel
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| 11 |
Calcite nano-structure as a novel drug carrier for 5-Fluorouracil chemotherapy agent: A computational study using DFT and AIMD
|
Mirza, Lazya Aziz
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1248 |
C |
p.
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artikel
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| 12 |
Computational study on thiolated and functionalized graphene oxide for heavy metal recovery
|
Lombardo, Corinna
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1248 |
C |
p.
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artikel
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| 13 |
DFT approach study of the hydrogenation of Ni- and V- octaethylporphyrins catalyzed by MoS2 promoted with Fe, Co or Ni
|
Ballesteros-Olvera, Miriam
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1248 |
C |
p.
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artikel
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| 14 |
DFT calculations on single lanthanide atoms: Is the task as simple as it seems?
|
Basiuk, Vladimir A.
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1248 |
C |
p.
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artikel
|
| 15 |
DFT – Proposed mechanism of Friedel–Crafts acylation of indole using metal triflate catalysts
|
Nguyen, Kieu Van T.
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1248 |
C |
p.
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artikel
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| 16 |
Dopant-free hole transport materials for perovskite solar cells and donor molecules for organic solar cells
|
Bibi, Zeeshana
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1248 |
C |
p.
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artikel
|
| 17 |
Double proton transfer in formic, thioformic and dithioformic acid dimers: An energetic, mechanistic and kinetic investigation
|
Monu,
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1248 |
C |
p.
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artikel
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| 18 |
Editorial Board
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1248 |
C |
p.
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artikel
|
| 19 |
Electrocatalytic potential of bare and OH-functionalized Co-N-doped pyrene for ORR and HER: A DFT study
|
Kausalya, Angappan
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1248 |
C |
p.
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artikel
|
| 20 |
Electromechanical behavior of dual network polyethylene oxide/polyvinyl alcohol composite hydrogel electrolyte for metal-air battery: A DFT and molecular dynamics approach.
|
Offia-Kalu, Nkechi Elizabeth
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1248 |
C |
p.
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artikel
|
| 21 |
Electron and positron impact ionization cross sections of neutral molecular species dissociating from C4F7N and its mixtures
|
Geetha, D.
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1248 |
C |
p.
|
artikel
|
| 22 |
Evaluating the drug delivery and sensing performance of XB23N24, (X = B, Al, Ga) nanocages for gemcitabine anticancer drug
|
Venkataramanan, Natarajan Sathiyamoorthy
|
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1248 |
C |
p.
|
artikel
|
| 23 |
Examining the power of BiXO3 (X = Cr, Cu) oxide-perovskites: A first-principles study for next-generation solar cells
|
Khalil, Hadia
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1248 |
C |
p.
|
artikel
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| 24 |
Excitations of colored and colorless forms of Meldola's blue dye in aqueous solution: A comparative theoretical analysis
|
Tkachenko, Ella
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1248 |
C |
p.
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artikel
|
| 25 |
Exploring the adsorption properties of PTFE-decorated and metal doped covalent organic frameworks for environmental cleanup: A computational outlook
|
Inah, Bassey E.
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1248 |
C |
p.
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artikel
|
| 26 |
Exploring the influence of end capped acceptor modification on photovoltaic properties of 1,4-dihydropyridine based functionalized materials: DFT/TD-DFT study
|
Shafiq, Iqra
|
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1248 |
C |
p.
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artikel
|
| 27 |
Exploring the influence of halogen-substituted Cp*RuX catalysts on RuAAC [3 + 2] cycloaddition: A quantum mechanical investigation”
|
Khairbek, Ali A.
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1248 |
C |
p.
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artikel
|
| 28 |
Exploring the role of hydrostatic pressure variation in tailoring essential physical properties of thermodynamically stable La2Zr2O7 pyrochlore oxide for high-performance photovoltaics: A first principles calculations
|
Iqbal, Shahid
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1248 |
C |
p.
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artikel
|
| 29 |
First-principles calculations of the electronic structure and lattice dynamics of ytterbium (Yb) vacancy color Center in Diamond
|
Tan, Xin
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1248 |
C |
p.
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artikel
|
| 30 |
First-principles calculations to investigate structural, elastic, phonon, electronic and optical properties of FrZnF3 Fluoroperovskite for solar applications
|
Afsi, Mohammed
|
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1248 |
C |
p.
|
artikel
|
| 31 |
First-principles study on single-layer electronic structure of Fe-doped MoS 2 and the reduction of NO on the doped surface
|
Xiao, Xiangzhen
|
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1248 |
C |
p.
|
artikel
|
| 32 |
Hydrogen storage capacities of first-row transition-metal modified phosphorene: A computational study
|
la Garza, Cesar Gabriel Vera-de
|
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1248 |
C |
p.
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artikel
|
| 33 |
Importance of electronic and steric effects on proton tunneling dynamics of 2-substituted Malonaldehyde: A computational approach
|
Nanni, Luca
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1248 |
C |
p.
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artikel
|
| 34 |
Investigation of structural, magnetic, electronic, and optical properties for transition metal doped Cs2Sb2Cl6 using DFT calculation
|
Ali, Zeeshan
|
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1248 |
C |
p.
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artikel
|
| 35 |
Investigation of the quinoidal resonance effect towards chromophores in chloroform medium for organic solar cell applications: A DFT/TD-DFT study
|
Khan, Mashal
|
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1248 |
C |
p.
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artikel
|
| 36 |
Investigations on acid/base-catalyzed hydrolysis mechanisms of mono(2-hydroxyethyl) terephthalate using quantum chemistry methods
|
Xu, Weifeng
|
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1248 |
C |
p.
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artikel
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| 37 |
Isomorphic graphene-like building unit
|
Alvarez-Ramírez, Fernando
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1248 |
C |
p.
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artikel
|
| 38 |
Mechanism of CH alkylation of cyclic sulfonamides and Cyclohexylboronic acid: A DFT investigation
|
Shi, Yu-Han
|
|
|
1248 |
C |
p.
|
artikel
|
| 39 |
Mechanistic insights into the interaction of NO, char‑nitrogen and NH3 during ammonia-coal combustion
|
Zheng, Zhi
|
|
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1248 |
C |
p.
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artikel
|
| 40 |
Modeling electronic structure and charge transport properties of Tetrathienopyrrole-based hole-transporting materials: A DFT approach for enhanced photovoltaic efficiency towards efficient perovskite solar cells
|
Fatima, Rida
|
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1248 |
C |
p.
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artikel
|
| 41 |
Molecular design and theoretical investigation on novel (D)2-π-a photosensitizers based on coumarin dye: Impact of boron dipyrromethene bridge on UV–vis and optoelectronic properties
|
Tije, Farikou
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|
1248 |
C |
p.
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artikel
|
| 42 |
Molecular dynamics simulations of irradiation on microstructural and mechanical properties of 1,3,5-trinitro-1,3,5-triazacyclohexane
|
Yun, Xiyao
|
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1248 |
C |
p.
|
artikel
|
| 43 |
Multiscale molecular modeling of structural properties of amorphous perfluoro-poly(ethylene oxide)
|
Sirirak, Kanjana
|
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1248 |
C |
p.
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artikel
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| 44 |
Pentavalent pnictogen bonds involving triarylpnictogen catecholates as strong Lewis acids: Crystallographic survey and theoretical analysis
|
Liu, Ruotong
|
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|
1248 |
C |
p.
|
artikel
|
| 45 |
Porphyrin-based Nanorings for sensitive Tabun detection: Insights from density functional theory
|
Behmagham, Farnaz
|
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1248 |
C |
p.
|
artikel
|
| 46 |
Possibility of gallium sulfide nanoflakes for detection and adsorption of O2 and H2O: A DFT and thermodynamic perspective
|
Rai, Jyoti
|
|
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1248 |
C |
p.
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artikel
|
| 47 |
Quantum chemical modeling of the unimolecular decomposition reactions of energetic Azine compounds
|
Zhu, Shuangfei
|
|
|
1248 |
C |
p.
|
artikel
|
| 48 |
Rational design and DFT-based study of non-fullerene acceptors for high-performance organic solar cells: End-cap and Core modifications for enhanced charge transfer
|
Mubarik, Adeel
|
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|
1248 |
C |
p.
|
artikel
|
| 49 |
Role of homonuclear B–B/N–N bonds in DNA nucleobases adsorption on boron nitride fullerenes: Biosensor and drug transport implications
|
García-Laiton, Gabriel
|
|
|
1248 |
C |
p.
|
artikel
|
| 50 |
Study of direct Z-scheme water splitting photocatalytic Janus-WSSe/HfZrCO2 vdW heterostructures: First principles calculations
|
Wang, Shizhuo
|
|
|
1248 |
C |
p.
|
artikel
|
| 51 |
Study of electrochemical properties, mechanical properties, and lithium ion diffusion of Ni and N co- doped LiFePO4 based on first principles
|
Zhao, Xinyang
|
|
|
1248 |
C |
p.
|
artikel
|
| 52 |
Substitution and coordination effects of boron in FeC and FeNC single-atom catalysts for ORR: A DFT study
|
Sun, L.L.
|
|
|
1248 |
C |
p.
|
artikel
|
| 53 |
Synthesis and characterization of the Na2CdEDTA complex, and density functional theory (DFT) study of EDTA species
|
Rabanal-Sanchez, Jhonatan
|
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1248 |
C |
p.
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artikel
|
| 54 |
The 9H-carbazole based derivative dyes for dye-sensitized solar cells technology
|
Abubakari, Ismail
|
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1248 |
C |
p.
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artikel
|
| 55 |
Theoretical calculations of thermal functions of diatomic molecules using shifted Deng-Fan potential
|
Ghanbari, Ahmad
|
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1248 |
C |
p.
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artikel
|
| 56 |
Theoretical estimations of dynamic first hyperpolarizability of D-π-A chromophores with fused (azinylmethylene)malononitrile macroacceptors
|
Levitskaya, Alina I.
|
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1248 |
C |
p.
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artikel
|
| 57 |
Theoretical insights into novel Ba3MX3 (M = P, Sb; X = F, Cl) perovskites for advanced optoelectronics: A first-principles DFT study
|
Talukder, Md Rabbi
|
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1248 |
C |
p.
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artikel
|
| 58 |
Theoretical insights into the co-delivery of paclitaxel and doxorubicin on two-dimensional covalent organic frameworks
|
Yu, Jingping
|
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1248 |
C |
p.
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artikel
|
| 59 |
Theoretical insights into the optoelectronic properties of (1,1′-biphenyl-1-H-imidazol-2-yl)methanone derivatives: DFT, CDFT and TD-DFT analysis
|
Coetzee, Louis-Charl Cloete
|
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1248 |
C |
p.
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artikel
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| 60 |
Theoretical investigation of Al-doped biphenylene as efficient sensor for phosgene detection
|
Ali, Ali B.M.
|
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1248 |
C |
p.
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artikel
|
| 61 |
Theoretical investigation on the alcoholysis reaction mechanism of nerve agents: The reaction of tabun with methanol
|
Chen, Rong
|
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1248 |
C |
p.
|
artikel
|
| 62 |
Theoretical investigation on the reaction kinetics of H with furfural
|
Zhu, Qiongxuan
|
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1248 |
C |
p.
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artikel
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| 63 |
Theoretically probing the asymmetric effect of donor for all-small-molecule organic solar cells
|
Li, You-Liang
|
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1248 |
C |
p.
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artikel
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| 64 |
Theoretical study of catalytic performance of X-γ-Graphyne as cathodes for lithium-air batteries
|
Vera-Garcia, Armando
|
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1248 |
C |
p.
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artikel
|
| 65 |
Theoretical study of SiC/WS2 layered heterojunction composite ceramics: Promoting ceramic process design
|
Feng, Ge
|
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1248 |
C |
p.
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artikel
|
| 66 |
Theoretical study on the influence of different valence metal doping on methane activation and C2 selectivity for OCM reaction over CeO2(111) surface
|
Hua, Xiaofei
|
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1248 |
C |
p.
|
artikel
|
| 67 |
Topological analysis of metal–organic frameworks: A regression approach to enhance molecular modeling
|
A., Divya
|
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|
1248 |
C |
p.
|
artikel
|
| 68 |
Tuning the electronic and adsorption properties of MoSe2 nanosheets by CuO, NiO and pair CuO-NiO metal oxide doping for efficient sensing of caffeine molecule: A DFT study
|
Altalbawy, Farag M.A.
|
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1248 |
C |
p.
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artikel
|
| 69 |
Two bond-exchange modes in sodium silicate liquids: Slide and oscillation modes
|
Noritake, Fumiya
|
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1248 |
C |
p.
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artikel
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| 70 |
Uniaxial strain effects on the electronic and thermoelectric properties of SnSe monolayer: A density functional theory study
|
Yutomo, Erik Bhekti
|
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1248 |
C |
p.
|
artikel
|
| 71 |
Unveiling the potential of C4N3 as a novel sensing surface for persistent organic pollutants: A DFT study
|
Perveen, Mehvish
|
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1248 |
C |
p.
|
artikel
|
| 72 |
What drives enhanced chloride recognition of squaramide-based receptors over urea and thiourea? A computational exploration in the gas-phase and various solvents
|
Gholiee, Yasin
|
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1248 |
C |
p.
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artikel
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