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                             48 results found
no title author magazine year volume issue page(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.
 article
2 A DFT study on adsorption behaviors of NH3 and SO2 on MnCe/TiNTs catalyst Wang, Qiulin
5 C p.
 article
3 Analytical study of gallium halides for Pὅschl-Teller potential modell Onate, C.A.
5 C p.
 article
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.
 article
5 Binding effects of antibiotic drug sulfamethazine on the serum albumins: Multi-spectroscopic and computation approach Ovung, Aben
5 C p.
 article
6 Catalytic Behavior of Ag-Mn Catalyst for Efficient Toluene Removal at Low Temperature: Effect of Redox Property Zhang, Xuejun
5 C p.
 article
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.
 article
8 Characterization and preparation of Pt-Ru-Ir alloys produced by thermal pyrolysis for hydrogen production Gutierrez-Castañeda, J.
5 C p.
 article
9 Classical vs. nonclassical hydrophobic interactions underlying various interaction processes: Application of isothermal titration calorimetry Paul, Bijan K.
5 C p.
 article
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.
 article
11 Computational analysis of substituent effect on indole derivatives as potential antibacterial agents Bince, Sneha
5 C p.
 article
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.
 article
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.
 article
14 Cu-doped Co3O4 spinel on cordierite monolithic for catalytic oxidation of VOCs Liang, Haoyuan
5 C p.
 article
15 Detection of hydrogen fluoride (HF) gas by Mg12O11-X (X = S, P, N, and B) nanosurfaces Adalikwu, Stephen A.
5 C p.
 article
16 Different morphological ZSM-5 zeolites supported Pt catalysts for toluene catalytic combustion Jiang, Zhongyu
5 C p.
 article
17 Dye degradation and antimicrobial applications of manganese ferrite nanoparticles synthesized by plant extracts Chaudhari, Asfeeaz
5 C p.
 article
18 Energy eigenvalues of diatomic molecules with the shifted Deng-Fan potential using a recently introduced approximation scheme IJ, Njoku
5 C p.
 article
19 Enhanced catalytic activity of platinum decorated silica nanocrystals in rapid reduction of organic dyes Daware, Krishna D.
5 C p.
 article
20 Enhanced low temperature catalytic activity for toluene oxidation over core-shell LaMnO3@α-MnO2 catalyst with oxygen vacancies Huang, Jing
5 C p.
 article
21 Equimolar ZnO-CdS nanocomposite for enhanced photocatalytic performance Saxena, Nishtha
5 C p.
 article
22 Graphene oxide reinforced nanocellulose/leather waste-based biopolymer nano compounds for possible bioenergy production Senthil, Rethinam
5 C p.
 article
23 Heteroatom-containing phosphoramides as carbon steel corrosion inhibitors: Density functional theory and molecular dynamics simulations Gholivand, Khodayar
5 C p.
 article
24 Heteroatom doping effect of Pt/rGO catalysts for formaldehyde abatement at ambient temperature Di, Zhaoying
5 C p.
 article
25 Hydrogen storage capacity of C12X12 (X = N, P, and Si) Edet, Henry O.
5 C p.
 article
26 Importance of the dipole of interstitial H induced by Pauli - repulsion for the catalysis Jun-han, You
5 C p.
 article
27 Investigating the physicochemical properties and pharmacokinetics of curcumin employing density functional theory and gastric protection Qader, Suhailah Wasman
5 C p.
 article
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.
 article
29 La, Zr co-doped Ag3PO4 for enhanced visible-light photocatalytic degradation of dyes and Cr(VI) photoreduction Amirulsyafiee, Amiezatul
5 C p.
 article
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.
 article
31 Molecular modeling and DFT studies of diazenylphenyl derivatives as a potential HBV and HCV antiviral agents Agwupuye, John A.
5 C p.
 article
32 Nonlinear optical behaviour of bis (cytosinium) tartarate monohydrate single crystal Jaikumar, P.
5 C p.
 article
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.
 article
34 Optimization of supercapacitive properties of polyindole by dispersion of MnO2 nanoparticles Barde, R.V.
5 C p.
 article
35 Photocatalytic and antibacterial activity of Yttrium doped TiO2 nanostructure Rajput, Piyush
5 C p.
 article
36 Pluronic based neutral-ionic binary micellar surfactant systems for solubilizing the cationic methylene blue dye Karunanithi, Prakash
5 C p.
 article
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.
 article
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.
 article
39 Relativistic solutions of the morse potential via the formula method Njoku, Ifeanyi J.
5 C p.
 article
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.
 article
41 Synergetic effect of silver molybdenum tungsten oxide heterostructures for enhanced photocatalytic reaction Khanam, Shomaila
5 C p.
 article
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.
 article
43 The catalytic oxidation performance of toluene over the MnO x catalysts: Effect of MnSO4 content Song, Zhongxian
5 C p.
 article
44 The impact of functionals on BiGaO3 structural, electronic, optical and thermoelectric properties Bouferrache, K.
5 C p.
 article
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.
 article
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.
 article
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.
 article
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.
 article
                             48 results found
 
 Koninklijke Bibliotheek - National Library of the Netherlands