957 results on '"Louis, Hitler"'
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2. Novel engineering of single-metals (TM: Cr, Mo, W) chemical tailoring of Pt-encapsulated fullerenes (Pt@C59TM) as dual sensors for H2CO and H2S gases: A theoretical study
3. Modeling of Dipeptide Sulfonamides as Anti-Plasmodial Drugs: Synthesis, Characterization, DFT and In Silico Studies
4. Retraction Note: Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for H2S gas applications: intuition from computational study
5. Author Correction: High throughput computations of the effective removal of liquified gases by novel perchlorate hybrid material
6. Exploring the Potential of Compounds Isolated from Laranthus micranthus for the Treatment of Benign Prostatic Hyperplasia: Comprehensive Studies on Spectroscopic, Reactivity, and Biological Activity
7. Ruthenium Polypyridyl Complexes with Hydroxypyridine: Experimental, DFT Studies, and In Silico Antitubercular Activity Investigation
8. Single-crystal X-ray, spectroscopy, quantum chemical calculations, and molecular docking investigation of ruthenium (II) polypyridyl complexes of curcumin as a potential chemotherapy drug in the treatment of malignant glioblastoma (GBM)
9. X-Ray Crystallography, Molecular Interactions, DFT Study, and Molecular Docking Investigation of a Novel Noncentrosymmetric Cu(II) Complex of 2,6-Dimethylpyrimidin-4-(1 H)-One Based Ligand
10. Silicon Carbide and Its Germanium Dopant Nanocluster Derivatives as Sensors for Chloropicrin: Perception from Density Functional Theory and Monte-Carlo MD Simulation
11. Adsorption profiles of chlorinated industrial gases on metal (Cu, Mn and Ni) doped fullerenes using DFT, QTAIM and NCI analysis
12. Ab Initio Study of the Effects of d-Block Metal (Mn, Re, Tc) Encapsulation on the Electronic, Phonon, Thermodynamic, and Gravimetric Hydrogen Capacity of BaXH4 Hydride Perovskites
13. A novel green synthesis of honey-mediated CoCr2O4 nanoparticles and their expeditious heterogeneous catalytic role for the synthesis of 5-aryl-[1,2,4] triazolidine-3-thiones
14. Inflammatory Studies of Dehydroandrographolide: Isolation, Spectroscopy, Biological Activity, and Theoretical Modeling
15. Quantum Chemical Modeling of CH3NH3MX3 (MAM*X3: M* = Sn, Si, Ge; X = Cl, Br, I) Lead-Free Perovskites in Comparison with Lead-Based Perovskite Materials
16. Natural Andrographolide Isolated from Andrographis paniculata as Potent Epileptic Agent: Spectroscopy, Molecular Structure, and Molecular Docking Investigation
17. Cobalt group transition metals (TM: Co, Rh, Ir) coordination of S-doped porphyrins (TM_S@PPR) as sensors for molecular SO2 gas adsorption: a DFT and QTAIM study
18. Detection of cyanogen (NCCN) on Ga-, In-, and Tl-doped aluminium nitride (AlN) nanotube: insights from quantum chemical calculations
19. A data-guided approach for the evaluation of zeolites for hydrogen storage with the aid of molecular simulations
20. Cytotoxic and phytochemical screening of Solanum lycopersicum–Daucus carota hydro-ethanolic extract and in silico evaluation of its lycopene content as anticancer agent
21. Structural modification of graphene material by silicon mono-doping and codoping with heteroatoms as sensors for methyl tert-butyl ether (MTBE) as a fuel additive: Insights from DFT
22. Experimental and theoretical investigation into the design of nickel(II), copper(II), and zinc(II) complexes substituted with pyrazole ligand
23. X-ray diffraction, structural analysis, quantum reactivity studies, molecular interactions, spectroscopic insights and antiepileptic activities of [Cu(C7N4H8O2)2(NO3)(H2O)2]NO3 hybrid material by molecular docking
24. Single crystal investigations, Hirshfeld surface analysis, DFT studies, molecular docking, physicochemical characterization, antiferromagnetic behavior, and biological activity of Bis(Homopiperazinium)-Nickel Diaquatetrakis(Isothiocyanato)-Nickel
25. Computational and experimental study of the electronic and chemical changes of graphene oxide-doped PEDOT in aqueous solution
26. Structural elucidation, DFT study, molecular docking, and biological studies of ruthenium polypyridyl mercaptopurine complexes
27. Probing the interaction of Ti clusters with isopropanol for ether production: an experimental and computational study
28. Modeling the Interactionof F-gases on Ruthenium-Doped Boron Nitridenanotube
29. Ethanol Conversion to Butanol over Small Coinage Metal Clusters: An Experimental and Computational Study
30. Investigating the antimicrobial and anti-inflammatory activities of novel thiophene derivatives by in-vitro studies, molecular docking, spectral analysis, and quantum chemical calculations
31. Chemically effect of small molecules (X = CF3, COOH, NH2, NO2) functionalized covalent organic framework (X–COF) as sensors for glyphosate: A computational study
32. Investigating the anti-filarial efficacy and molecular interactions of thiadiazol derivative: Insight from quantum chemical calculations, pharmacokinetics, and molecular docking studies
33. Exploration of semi-carbazone derivatives as promising agents against cholera: Insights from spectroscopic analysis, reactivity studies (ELF, HOMO-LUMO, NBO), solvation effects, and molecular docking investigations
34. Quantum capacitances of transition metal-oxides (CoO, CuO, NiO, and ZnO) doped graphene oxide nanosheet: Insight from DFT computation
35. Novel antioxidant peptides identified from coix seed by molecular docking, quantum chemical calculations and invitro study in HepG2 cells
36. Surface modification of transition metals (TM: Mn, Fe, Co) decorated Pt-doped carbon quantum dots (Pt@CQDs) nanostructure as nonenzymatic sensors for nitrotyrosine (a biomarker for Alzheimer): Perspective from density functional theory
37. Correction to: Impacts of sunlight exposure on physicochemical parameters, potential toxic metals, and microbial characteristics of sachet drinking water sold in Calabar metropolis, Nigeria
38. Impacts of sunlight exposure on physicochemical parameters, potential toxic metals, and microbial characteristics of sachet drinking water sold in Calabar metropolis, Nigeria
39. Potentially toxic metals in irrigation water, soil, and vegetables and their health risks using Monte Carlo models
40. RETRACTED ARTICLE: Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for H2S gas applications: intuition from computational study
41. High throughput computations of the effective removal of liquified gases by novel perchlorate hybrid material
42. Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2,2-dichlorovinyldimethylphosphate agrochemical based pollutant
43. Mechanism and dynamics of Baeyer–Villiger oxidation of furfural to maleic anhydride in presence of H2O2 and Au clusters
44. Investigating the structure, bonding, and energy decomposition analysis of group 10 transition metal carbonyls with substituted terminal germanium chalcogenides [M(CO)3GeX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te) complexes: insight from first-principles calculations
45. Computational, chemical profile, in vitro antioxidant, hypoglycaemic, and anti-inflammatory activity of hexane extract of some selected dark green vegetables
46. Influence of alkaline-earth metals (B = Be, Mg, Ca) doping on the structural, electronic, optoelectronic, thermodynamic, and core-level spectroscopic studies of CsBCl3 halide perovskites
47. Quantum capacitances of alkaline-earth metals: Be, Ca, and Mg integrated on Al12N12 and Al12P12 nanostructured—insight from DFT approach
48. Study of new carbonitrile as an anti-muscular dystrophy agent: Crystal, vibrational spectroscopy, molecular docking, electronic and intermolecular interaction investigations by the DFT method
49. Mn-doped covalent organic framework (COF), graphene, and their nanocomposite (Mn@GP/COF) as sensors for oil-dissolved gases in transformer: A computational study
50. Boron and oxygen decorated Zn-doped aluminum/boron nitride and graphene/boron nitride heterostructures for the adsorption of phosgene gas: Density functional theory outlook
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