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                             124 gevonden resultaten
nr titel auteur tijdschrift jaar jaarg. afl. pagina('s) type
1 A density functional theory calculation on the geometrical structures and electronic properties of Ag19 under the oriented external electric field Zhao, Yang

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2 A DFT study of defects in SnO monolayer and their interaction with O2 molecule Shukla, Aarti

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3 A first-principle study of the structural, mechanical, electronic and optical properties of vacancy-ordered double perovskite Cs2TeX6 (X = Cl, Br, I) Sa, Rongjian

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4 An ab initio study of the B 35 boron nanocluster for application as atmospheric gas ( NO , NO 2 , N 2 O , NH 3 ) sensor Hossain, Md. Arafat

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5 A new spline algorithm for solving non-isothermal reaction diffusion model equations in a spherical catalyst and spherical biocatalyst Alam, Mohammad Prawesh

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6 A quantum Monte Carlo study of the structural and electronic properties of small boron clusters B n ( n = 1 , … , 13 ) Isaac Moreira, E.M.

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7 A stable gel electrolyte based on poly butyl acrylate (PBA)-co-poly acrylonitrile (PAN) for solid-state dye-sensitized solar cells Kumar Shah, Deb

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8 A theoretical investigation of different point charges combined with GAFF and OPLS-AA for acetic anhydride Ponnuchamy, Veerapandian

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9 A vacuum ultraviolet photoionization study on oxidation of JP-10 (exo-Tetrahydrodicyclopentadiene) Zhao, Long

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10 Biopolymers extracted from Klebsiella sp. and Bacillus sp. in wastewater sludge as superb adsorbents for aqueous Hg(II) removal from water Xia, Ling

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11 Bipolar resistive switching behavior of carbon nitride supported copper oxide nanoparticles Perla, Venkata K

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12 Branching ratios of electronic quenching of atomic sulfur S(3p34p 3P J ) by collisions with N2 Kawabata, Daigo

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13 Calculation method of the number density distribution of liquid molecules or colloidal particles near a substrate from surface force apparatus measurement Hashimoto, Kota

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14 Calculations of electron transfer in the tris[4-(2-thienyl)phenyl]amine–C70 donor-acceptor system Beu, Titus-Adrian

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15 Carbon isotope effects in the artificial photosynthesis reactions catalyzed by nanostructured Co/CoO Zeng, Ming

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16 CCSD(T)-F12 calculations of the IR spectrum of cyanoacetylene HC3N beyond the harmonic approximation Dargelos, Alain

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17 Chloroaurate ions below organic monolayers: Competitive accumulation and gold nanocrystal growth Kumar Soni, Suresh

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18 Cobalt/nickel oxide nanosheet arrays for electrocatalytic water oxidation: Size modulation, composition/phase control, and surface decoration Chen, Yina

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19 Comment on “Computational evidence for sulfur atom tunneling in the ring flipping reaction of S4N4” Nandi, Ashim

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20 Competition between interatomic Coulombic decay and autoionization of doubly-excited atoms Jabbari, Ghazal

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21 Correlation Intensity Index (CII) as a criterion of predictive potential: Applying to model thermal conductivity of metal oxide-based ethylene glycol nanofluids Jafari, Kimia

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22 Corrigendum to “Facile nanocrystalline Ta3N5 synthesis for photocatalytic dye degradation under visible light” [Chem. Phys. Lett. 738 (2020) 136900] Kim, Jae Young

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23 Density functional study of the effect of cation exchanged Sn-Beta zeolite for the diels-alder reaction between furan and methyl acrylate Paluka, Veerachart

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24 Determination, characterization and modeling of aqueous biphasic systems composed of propylammonium-based ionic liquids and phosphate salts Mussagy, Cassamo U.

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25 Development of a coarse-grained force field model of polymeric 1-vinyl-3-ethylimidazolium tetrafluoroborate ionic liquids Li, Qifeng

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26 Editorial Board
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27 Effect of ferric chloride concentration on the surface micro-nano structure and superhydrophobic property of filter paper Yin, Zuozhu

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28 Effect of NaOH on the preparation of two-dimensional flake-like zirconia nanostructures Liu, Xuefeng

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29 Effect of relative position of donor and acceptor groups on linear and non-linear optical properties of quinoline system Chattopadhyaya, Mausumi

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30 Effects of acetonitrile-assisted ball-milled aluminum nanoparticles on the ignition of acoustically levitated exo-tetrahydrodicyclopentadiene (JP-10) droplets Brotton, Stephen J.

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31 Effects of oxygen defects on electronic band structures and dopant migration in Sn-doped TiO2 by density functional studies Yu, Xiaohui

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32 Effects of oxygen vacancy on the magnetic properties of Mn(II)-doped anatase TiO2 Zhou, Min

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33 Electrochemical CO2 reduction on heterogeneous cobalt phthalocyanine catalysts with different carbon supports Huai, Mingming

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34 Electrochemical polymerization of phenol on platinum and glassy carbon electrodes in mesityl oxide Kiss, László

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35 Electronic and electrical properties of two single-layer tetragonal silicon carbides Houmad, M.

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36 Electronic structure and bonding of the ScNH and YNH molecules Bhattacharyya, Soumen

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37 Electronic structure, spectroscopic properties, and bonding in a thermodynamically stable transition metal-containing diatomic dication: The case of ScS2+ Romeu, João Gabriel Farias

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38 Engineered electronic properties of the spin-coated MAPI for hole-transport-free perovskite solar cell (HT-free PSC): Spinning time and PSC performance relationship Mohammed, Mustafa K.A.

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39 Engineering of cobalt sulfide (Co5S2) microcubes for selective catalytic hydrogenation of nitroarenes and enhanced calorific value of fuel Mukhtar, Iqra

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40 Enhancement of photoluminescence in white light emitting glasses by localized surface plasmons of Ag and Au nanoparticles Shasmal, Nilanjana

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41 Enhancing the photoluminescence of SnS quantum dots by ZnS treatment Cheng, Huai-Yu

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42 Experimental and computer simulation investigations of ethyl red with modified β-cyclodextrins: Inclusion mechanism and structure characterization Zhao, Ludan

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43 Extraction of cobalt ions from aqueous solution by microgels for in-situ fabrication of cobalt nanoparticles to degrade toxic dyes: A two fold-environmental application Shahid, Muhammad

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44 Facile preparation of Pd-SiO2 catalyst through flame spray pyrolysis method for enhanced oxidation of aromatic hydrocarbons Guan, Yunlong

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45 Fast fragmentation during surface-induced dissociation: An examination of peptide size and structure Barnes, George L.

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46 First principles study of the vibronic coupling in positively charged C 60 + Huang, Zhishuo

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47 Fluorescent determination of fluazinam with polyethyleneimine-capped copper nanoclusters Guo, Yuyu

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48 Free radicals in organic semiconductors during photooxidation: Thin films of polymers P3HT and PCDTBT vs small molecules DRCN5T and BTR Uvarov, Mikhail N.

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49 Global minimization of aluminum clusters using Gupta potential Keyampi, W.M.

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50 Graphical abstract TOC
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51 Graphical abstract TOC
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52 Graphitic carbon nitride as a fascinating adsorbent for toxic gases: A mini-review Basharnavaz, Hadi

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53 H-bonding behavior of ethylene oxide within the clathrate hydrates revisited: Experiment and theory Maşlakcı, Zafer

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54 Highly efficient catalytic reductive degradation of Rhodamine-B over Palladium-reduced graphene oxide nanocomposite Bhat, Sajad Ahmad

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55 How is a micelle formed from amphiphilic polymers in a dialysis process: Insight from mesoscopic studies Feng, Yun Hao

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56 Hybrid 3D SERS substrate for Raman spectroscopy Li, Rui

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57 Identification of potential inhibitors of SARS-CoV-2 main protease from Aloe vera compounds: A molecular docking study Mpiana, Pius T.

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58 In situ vacuum ellipsometry approach to investigation of glass transition behavior in ionic liquid thin films Ishikawa, Yuki

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59 Jitter of pump-probe time delays in XFEL experiments: How to eliminate it? Bratos, S.

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60 La3+ as impurity ions for the synthesis of β-NaLuF4 nanocrystals with high luminance and small size Li, Yangyang

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61 Large-scale synthesis of CH3NH3BF4 crystal and its application on CH3NH3PbBrx(BF4)(3-x) perovskite thin films Yang, Lijun

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62 La3+ substituted BiFeO3-a proficient nano ferrite photo-catalyst under the application of visible light Kumar, Praveen

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63 Lithium extraction from aqueous solution using different metal chloride as co-extraction reagent Li, Hui-fang

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64 Local potential energy: A novel QTAIM tool to quantify the binding energy of classical hydrogen bonds Firme, Caio L.

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65 Magnetic properties of 3C-SiC nanowires doped by transition metal and vacancy Su, Jianing

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66 Mechanistic aspects of metal contents on the characteristics of Cu2ZnSnS4 and the solar cells Long, Bo

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67 Mechanistic insights of adenine promoted activity of low-molecule tyrosine phosphatase: An ONIOM study Liu, Meili

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68 Mechanistic study of Selectfluor-mediated digold-catalyzed Csp3-Csp2 coupling reaction Geng, Cuihuan

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69 Molecular insights into catalytic specificity of α-L-rhamnosidase from Bacteroides thetaiotaomicron by molecular docking and dynamics Li, Dong-Dong

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70 Nephelauxetic effect and spin – Orbit interaction with Pm3+ and Ho3+ ions in crystals Petrov, Dimitar N.

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71 Non-covalent interactions of hydrogen cyanide and acetonitrile with the quinoline radical cation via ionic hydrogen bonding Mason, Kyle A.

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72 One-step preparation of a highly transparent, stretchable and conductive ionic nanocomposite hydrogel Liu, Qunfeng

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73 On the dual aromaticity and external field induced superhalogen modulation of the AuSc2 cluster: A computational study Wang, Jing

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74 On the search of small Cu-Ru atomically precise Superatoms. Cu10Ru cluster as a stable 18-ve endohedral structure Rodríguez-Kessler, P.L.

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75 On the structures, electronic properties, and superhalogen regulation of the MnB6 − cluster: A density functional theory investigation Chen, Jing

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76 On the theoretical construction of Nb2N2-based superatoms by external field strategies Li, Jun

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77 Optical, thermal and mechanical properties of a novel bio-organic chlorophyll-b of Ficus religiosa added nickel sulphate hexahydrate crystal for NLO applications Senthilkumar, S.

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78 Optimal cathodic imposed potential and appropriate catalyst for the synthesis of hydrogen peroxide in microbial electrolysis cell Gupta, Ashutosh

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79 Paramagnetic centers in graphite oxide according to EPR spectra and DFT calculations Vorobiev, Andrey Kh

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80 Penning ionization electron spectroscopy of anisole, thioanisole, and selenoanisole by collision with He*(23S): Conjugation effects and conformational stability Ishiguro, Yuki

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81 Performances of metals modified activated carbons for fluoride removal from aqueous solutions Bakhta, Soumia

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82 Photosensitivity enhancement at visible in Polyvinylpyrrolidone-based polymers doped with Fe and Cu ions Pan, Mingming

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83 Physisorption of propane and butane vapors on novel Kagome antimonene sheets – A first-principles perception Bhuvaneswari, R.

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84 Polypeptide-assisted hydrothermal synthesis of ZnO for room temperature NO2 gas sensor under UV illumination Feng, Chao

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85 Prediction of solvation free energy and partition coefficient of polychlorinated biphenyls using thermodynamic integration Yang, Li

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86 Preparation and mechanical properties of graphene-reinforced alumina-matrix composites Shah, W.A.

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87 Preparation of Ba-doped SrTiO3 photocatalyst by sol-gel method for hydrogen generation Hussain, Tanvir

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88 Preparation of P-reduced graphene oxide composites by one-step hydrothermal method as stable electrode materials Chen, Peng

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89 Preparation of (Ti, Zr) co-doped hematite photoanode for enhanced photoelectrochemical water splitting Sun, Zijun

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90 Pressure-induced charge transfer of Prussian blue analogues Cu0.64Mn0.86[Fe(CN)6]⋅nH2O Liu, Min

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91 Proton sponges and superbases with nitrogen, phosphorus, arsenic, oxygen, sulfur, and selenium as proton acceptor sites Valadbeigi, Younes

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92 Quantitative evaluation of transient valence orbital occupations in a 3d transition metal complex as seen from the metal and ligand perspective Jay, Raphael M.

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93 Red-edge excitation effect on the intersystem crossing of indole solution in ethanol at 77 K Sukhodola, A.A.

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94 Reduction of Congo red using nitrogen doped fluorescent carbon nanodots obtained from sprout extract of Borassus flabellifer Arul, V.

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95 Room temperature ferromagnetism and visible light absorption of Fe-doped pentra-ZnO2 monolayer: First-principles calculations Wang, Na

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96 Self-focusing behaviour of dichlorobis(sarcosinato)zinc(II) complex investigated by DFT computations, fluorescence, laser damaged threshold and Z-scan technique Chitrambalam, S.

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97 Shock induced TiO2 nanoparticles and its synergistic effect in photovoltic application Annie Vinosha, P.

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98 Site-specific dynamics of methyl groups probed by temporal evolution of heteronuclear 13C{1H} Overhauser polarisation encoded in 13C – 13C solid-state NMR correlation experiments Purusottam, Rudra N.

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99 Solute- and concentration-dependent heterogeneous ice nucleation behaviors in AgI composite water droplets Ogawa, Shigesaburo

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100 Structural and Photo-luminescence examination of red emissive Eu3+-doped nanophosphor synthesized via solution-combustion method Dahiya, Heena

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101 Structural characterization and electronic properties of Ru-doped Cun (n = 1–12) clusters Morato-Márquez, J.A.

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102 Structural, optical and photocatalytic properties of ZnS spherical/flake nanostructures by sugar-assisted hydrothermal process Gajendiran, J.

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103 Structure dependency of the reactivity of aromatic hydrocarbons involving the formation of oxygenated polycyclic aromatic hydrocarbons (OPAHs) Kayanuma, Megumi

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104 Studies on spectroscopic constants for H2PO and D2PO free radicals Xu, Qiushuang

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105 Synthesis and characterization of novel Cu (II) and Zn (II) complexes of 5-{[(2-Hydroxyethyl) sulfanyl] methyl}-8-hydroxyquinoline as effective acid corrosion inhibitor by experimental and computational testings Rbaa, M.

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106 Synthesis, molecular structural investigations, thermal, linear and nonlinear optical properties of a chalcone containing thiophene moiety by experimental and computation method Naik, Vasant S.

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107 Synthesis of gold nanoparticles, their interfacial self-assembly, and plasma welding: A solution-processable strategy to interdigital electrodes Zhang, Mengyao

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108 Taylor’s series method for solving the nonlinear reaction-diffusion equation in the electroactive polymer film Usha Rani, R.

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109 The difference in the improvement of electrochemical hydrogen storage performance between two methods of coating copper on the surface of Co2B alloy Lv, Jian

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110 The effect of hydrostatic pressure on corrosion electric field considering the mechanochemical coupling effect Xu, Qinglin

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111 The enhancement of nonlinear absorption of Ag thin film on laser induced defective MoOx buffer layer Li, Zhengwang

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112 The impact of crystal structures on the magnetic and electronic properties in double perovskite Sr2NiTeO6 Tian, Yi

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113 The key factors and mechanism study on lithium extraction by TBP-FeCl3 extraction system Li, Hui-fang

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114 The kinetics and thermodynamics investigation of lithium extraction from brine by TBP using Lewis cell technique Li, Hui-fang

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115 Theoretical assessment of the differences in transition metal embedded fullerene-like Ga12N12 clusters Zhao, Zhen

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116 Theoretical study of selective hydrogenolysis of methyl vinyl carbinol over Au-Ni bimetallic catalyst: Toward constructing a working hypothesis for the role of dichloroethane solvent and perimeter sites Ato, Yoshinori

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117 Theoretical study on the Al-doped biphenylene nanosheets as NO sensors Hosseini, Mohammad Reza

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118 The phase space mechanism for selectivity in a symmetric potential energy surface with a post-transition-state bifurcation Agaoglou, M.

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119 Thermoelectric properties of all-inorganic perovskite CsSnBr3: A combined experimental and theoretical study Zhang, Yingyue

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120 The role of silver nanoparticles in performance of multi-quantum well double heterojunction InGaN/GaN solar cells Piralaee, Mina

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121 To the synthesis and characterization of layered metal phosphorus triselenides proposed for electrochemical sensing and energy applications Dedkov, Yuriy

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122 Trajectories of electron vortices in photoionization by bichromatic co-rotating circularly polarized laser fields Ji, Lei

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123 Tuning the branching ratio in a symmetric potential energy surface with a post-transition state bifurcation using external time dependence García-Garrido, V.J.

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124 Visible light photocatalytic properties of cubic and orthorhombic SnS nanoparticles Hegde, S.S.

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                             124 gevonden resultaten
 
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