| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A combined DFT, Monte Carlo, and MD simulations of adsorption study of heavy metals on the carbon graphite (111) surface
|
Khnifira, M.
|
|
|
5 |
C |
p.
|
artikel
|
| 2 |
A DFT study on adsorption behaviors of NH3 and SO2 on MnCe/TiNTs catalyst
|
Wang, Qiulin
|
|
|
5 |
C |
p.
|
artikel
|
| 3 |
Analytical study of gallium halides for Pὅschl-Teller potential modell
|
Onate, C.A.
|
|
|
5 |
C |
p.
|
artikel
|
| 4 |
Antioxidant activity of SeO decorated self-assembled nanotubes of 3,5-bis-trifluromethyl benzylamine derivative of phenylalanine electrochemical activity and its DFT studies
|
Sivasankari, K.
|
|
|
5 |
C |
p.
|
artikel
|
| 5 |
Binding effects of antibiotic drug sulfamethazine on the serum albumins: Multi-spectroscopic and computation approach
|
Ovung, Aben
|
|
|
5 |
C |
p.
|
artikel
|
| 6 |
Catalytic Behavior of Ag-Mn Catalyst for Efficient Toluene Removal at Low Temperature: Effect of Redox Property
|
Zhang, Xuejun
|
|
|
5 |
C |
p.
|
artikel
|
| 7 |
Cd2+ ion adsorption and re-use of spent adsorbent with N-doped carbon nanoparticles coated on cerium oxide nanorods nanocomposite for fingerprint detection
|
Fouda-Mbanga, BG
|
|
|
5 |
C |
p.
|
artikel
|
| 8 |
Characterization and preparation of Pt-Ru-Ir alloys produced by thermal pyrolysis for hydrogen production
|
Gutierrez-Castañeda, J.
|
|
|
5 |
C |
p.
|
artikel
|
| 9 |
Classical vs. nonclassical hydrophobic interactions underlying various interaction processes: Application of isothermal titration calorimetry
|
Paul, Bijan K.
|
|
|
5 |
C |
p.
|
artikel
|
| 10 |
Clerodendrum colebrookianum extract mediated synthesis of AgNPs and its effective application as a sustainable catalyst for Oxazine transformation in neat condition and antibacterial activity.
|
Imchen, Putusenla
|
|
|
5 |
C |
p.
|
artikel
|
| 11 |
Computational analysis of substituent effect on indole derivatives as potential antibacterial agents
|
Bince, Sneha
|
|
|
5 |
C |
p.
|
artikel
|
| 12 |
Computational study of multimetal complexation of Nd(III) with GSH and Mg(II) in solution at different pH through 4f-4f transition spectra
|
Ziekhrü, Mhasiriekho
|
|
|
5 |
C |
p.
|
artikel
|
| 13 |
Computation of spectral parameters for the complexation of Pr(III) with L-Histidine through 4f-4f transition spectra: Further analysis of its kinetic and thermodynamic parameters
|
Sanchu, Juliana
|
|
|
5 |
C |
p.
|
artikel
|
| 14 |
Cu-doped Co3O4 spinel on cordierite monolithic for catalytic oxidation of VOCs
|
Liang, Haoyuan
|
|
|
5 |
C |
p.
|
artikel
|
| 15 |
Detection of hydrogen fluoride (HF) gas by Mg12O11-X (X = S, P, N, and B) nanosurfaces
|
Adalikwu, Stephen A.
|
|
|
5 |
C |
p.
|
artikel
|
| 16 |
Different morphological ZSM-5 zeolites supported Pt catalysts for toluene catalytic combustion
|
Jiang, Zhongyu
|
|
|
5 |
C |
p.
|
artikel
|
| 17 |
Dye degradation and antimicrobial applications of manganese ferrite nanoparticles synthesized by plant extracts
|
Chaudhari, Asfeeaz
|
|
|
5 |
C |
p.
|
artikel
|
| 18 |
Energy eigenvalues of diatomic molecules with the shifted Deng-Fan potential using a recently introduced approximation scheme
|
IJ, Njoku
|
|
|
5 |
C |
p.
|
artikel
|
| 19 |
Enhanced catalytic activity of platinum decorated silica nanocrystals in rapid reduction of organic dyes
|
Daware, Krishna D.
|
|
|
5 |
C |
p.
|
artikel
|
| 20 |
Enhanced low temperature catalytic activity for toluene oxidation over core-shell LaMnO3@α-MnO2 catalyst with oxygen vacancies
|
Huang, Jing
|
|
|
5 |
C |
p.
|
artikel
|
| 21 |
Equimolar ZnO-CdS nanocomposite for enhanced photocatalytic performance
|
Saxena, Nishtha
|
|
|
5 |
C |
p.
|
artikel
|
| 22 |
Graphene oxide reinforced nanocellulose/leather waste-based biopolymer nano compounds for possible bioenergy production
|
Senthil, Rethinam
|
|
|
5 |
C |
p.
|
artikel
|
| 23 |
Heteroatom-containing phosphoramides as carbon steel corrosion inhibitors: Density functional theory and molecular dynamics simulations
|
Gholivand, Khodayar
|
|
|
5 |
C |
p.
|
artikel
|
| 24 |
Heteroatom doping effect of Pt/rGO catalysts for formaldehyde abatement at ambient temperature
|
Di, Zhaoying
|
|
|
5 |
C |
p.
|
artikel
|
| 25 |
Hydrogen storage capacity of C12X12 (X = N, P, and Si)
|
Edet, Henry O.
|
|
|
5 |
C |
p.
|
artikel
|
| 26 |
Importance of the dipole of interstitial H induced by Pauli - repulsion for the catalysis
|
Jun-han, You
|
|
|
5 |
C |
p.
|
artikel
|
| 27 |
Investigating the physicochemical properties and pharmacokinetics of curcumin employing density functional theory and gastric protection
|
Qader, Suhailah Wasman
|
|
|
5 |
C |
p.
|
artikel
|
| 28 |
Investigations of structural, optical, electrical and photocatalytic behavior of ZnO:N thin films for p-type substrate: Influence of annealing temperature
|
Saravanakumar, K.
|
|
|
5 |
C |
p.
|
artikel
|
| 29 |
La, Zr co-doped Ag3PO4 for enhanced visible-light photocatalytic degradation of dyes and Cr(VI) photoreduction
|
Amirulsyafiee, Amiezatul
|
|
|
5 |
C |
p.
|
artikel
|
| 30 |
Modeling of Re(I) tricarbonyl complexes against SARS-CoV-2 receptor via DFT, in-silico molecular docking, and QSAR
|
Eno, Ededet A.
|
|
|
5 |
C |
p.
|
artikel
|
| 31 |
Molecular modeling and DFT studies of diazenylphenyl derivatives as a potential HBV and HCV antiviral agents
|
Agwupuye, John A.
|
|
|
5 |
C |
p.
|
artikel
|
| 32 |
Nonlinear optical behaviour of bis (cytosinium) tartarate monohydrate single crystal
|
Jaikumar, P.
|
|
|
5 |
C |
p.
|
artikel
|
| 33 |
One-pot green synthesis of N,S co-doped biomass carbon dots from natural grapefruit juice for selective sensing of Cr(VI)
|
Wang, Shipeng
|
|
|
5 |
C |
p.
|
artikel
|
| 34 |
Optimization of supercapacitive properties of polyindole by dispersion of MnO2 nanoparticles
|
Barde, R.V.
|
|
|
5 |
C |
p.
|
artikel
|
| 35 |
Photocatalytic and antibacterial activity of Yttrium doped TiO2 nanostructure
|
Rajput, Piyush
|
|
|
5 |
C |
p.
|
artikel
|
| 36 |
Pluronic based neutral-ionic binary micellar surfactant systems for solubilizing the cationic methylene blue dye
|
Karunanithi, Prakash
|
|
|
5 |
C |
p.
|
artikel
|
| 37 |
Quantitative Structure-Activity Relationship, Structure-based Design, and ADMET studies of pyrimethamine and cycloguanil analogs inhibitors of Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS).
|
Ya'u Ibrahim, Zakari
|
|
|
5 |
C |
p.
|
artikel
|
| 38 |
Radical scavenging capacity, UV activity, and molecular docking studies of 2ʹ, 5ʹ, 3, 4-Tetrahydroxychalcone: An insight into the photoprotection
|
Sumayya, P.C.
|
|
|
5 |
C |
p.
|
artikel
|
| 39 |
Relativistic solutions of the morse potential via the formula method
|
Njoku, Ifeanyi J.
|
|
|
5 |
C |
p.
|
artikel
|
| 40 |
Structural benchmarking, density functional theory simulation, spectroscopic investigation and molecular docking of N-(1H-pyrrol-2-yl) methylene)-4-methylaniline as castration-resistant prostate cancer chemotherapeutic agent
|
Asogwa, Fredrick C.
|
|
|
5 |
C |
p.
|
artikel
|
| 41 |
Synergetic effect of silver molybdenum tungsten oxide heterostructures for enhanced photocatalytic reaction
|
Khanam, Shomaila
|
|
|
5 |
C |
p.
|
artikel
|
| 42 |
Synthesis of novel Co(3-x)MnxO4@TiO2 core-shell catalyst for low-temperature NH3-SCR of NOx with enhanced SO2 tolerance
|
Qi, Zhiyong
|
|
|
5 |
C |
p.
|
artikel
|
| 43 |
The catalytic oxidation performance of toluene over the MnO x catalysts: Effect of MnSO4 content
|
Song, Zhongxian
|
|
|
5 |
C |
p.
|
artikel
|
| 44 |
The impact of functionals on BiGaO3 structural, electronic, optical and thermoelectric properties
|
Bouferrache, K.
|
|
|
5 |
C |
p.
|
artikel
|
| 45 |
Theoretical investigation and antineoplastic potential of Zn (II) and Pd (II) complexes of 6-methylpyridine-2-carbaldehyde-N (4)-ethylthiosemicarbazone
|
Eno, Ededet A.
|
|
|
5 |
C |
p.
|
artikel
|
| 46 |
Theoretical prediction of superatom molecular orbitals (SAMOs) in the ice-like cluster (H2O)10 and its impact in the supramolecular chemistry and function of nanostructured water
|
Hernandez-Ortega, Javier
|
|
|
5 |
C |
p.
|
artikel
|
| 47 |
Theoretical study of the heterometal complexation of Pr(III) with L-isoleucine in the presence/absence of Mg(II) in solution: 4f-4f transition spectra as probe
|
Imsong, Chubazenba
|
|
|
5 |
C |
p.
|
artikel
|
| 48 |
Three-dimensional (3D) and two-dimensional (2D) lead iodide-based perovskite materials: A comparison of material stability and ammonia gas sensitivity
|
Adenam, Norfatihah Mohd
|
|
|
5 |
C |
p.
|
artikel
|
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