All Stories

  1. Ionic Recognition Controlled by Conformational Change: A DFT Investigation
  2. Nano-Enabled Seed Treatment Using Bisepoxide-Polyoxypropylenetriamine Polymeric Gel with Different Embedded Zinc Sources
  3. Microbiological and toxicity analyses of the synthetic polymer polyhexamethylene guanidine hydrochloride against endodontic microorganisms
  4. Improved Skill of Rotaxanes to Recognize Cations: A Theoretical Perspective
  5. An alumina-modified glassy carbon electrode: a robust platform for accurate nimodipine detection in pharmaceutical applications
  6. The bonding situations in ruthenium chalcogenonitrosyl compounds: a physical reasoning
  7. Highlighting the Potential of Synergistic Cu–Pt Single-Atom Alloy Sub-nanoclusters for Enhanced H2 Adsorption: A DFT Investigation
  8. Investigating Molecular Adsorption on Graphene-Supported Platinum Subnanoclusters: Insights from DFT + D3 Calculations
  9. Anion Encapsulation with Micromolar Affinity on [Pd2L4]4+ Receptor Cage. Nature of Anion-Receptor Interaction and 1H NMR Parameters from Dispersion-Corrected DFT Calculations
  10. Synthesis of (-) - 6,6'-dinitrohinokinin from hinokinin natural product and in silico and in vitro trypanocidal activity assessment
  11. Luminescent Properties of β-(hydroxyaryl)-butenolides and Fluorescence Quenching in Water
  12. Rational design of promising candidates for photoactive layer in polymer solar cells: Insights from computation
  13. Brazilian Green Propolis’ Artepillin C and Its Acetylated Derivative Activate the NGF‐Signaling Pathways and Induce Neurite Outgrowth in NGF‐Deprived PC12 Cells
  14. Molecular interaction analysis of the lignans from Piper cubeba in complex with Haemonchus contortus phosphomethyltransferase
  15. The nature of the central halide encapsulation in bambusuril hosts (BU[6]). Structural and interaction energy insights in BU[6]·X− (X = Cl, Br, I) from relativistic DFT calculations
  16. Polyhexamethylene guanidine hydrochloride as promising active ingredient for oral antiseptic products to eliminate microorganisms threatening the health of endangered wild cats: a comparative study with chlorhexidine digluconate
  17. Tuning Mechanically Interlocked Molecules to Recognize Anions and Cations: A Computational Study
  18. Spectroscopical and Molecular Studies of Four Manganese(I) PhotoCORMs with Bioinspired Ligands Containing Non-Coordinated Phenol Groups
  19. Exploring Synthetic Dihydrobenzofuran and Benzofuran Neolignans as Antiprotozoal Agents against Trypanosoma cruzi
  20. Anion recognition using enhanced halogen bonding through intramolecular hydrogen bonds – a computational insight
  21. Cation recognition controlled by protonation or chemical reduction: a computational study
  22. Shedding light on the physical nature of ion pair interactions involving carba-closo-dodecaborate anions. Insights from computation
  23. The use of molecular electronic structure methods to investigate mechanically interlocked molecules
  24. Uranyl N2O2-Schiff base complex as co-catalyst in ethanol electro-oxidation: synthesis, crystallographic, spectroscopic, electrochemical, and DFT characterization, and catalytic investigation
  25. Molecular adsorption on coinage metal subnanoclusters: ADFT+D3investigation
  26. Antimelanoma effect of manool in 2D cell cultures and reconstructed human skin models
  27. EF24, a schistosomicidal curcumin analog: Insights from its synthesis and phenotypic, biochemical and cytotoxic activities
  28. Cost-efficient polyurea carrier for precise control of an anti-inflammatory drug loading and release
  29. Development, structural, spectroscopic and in silico investigation of new complexes relevant as anti-toxoplasma metallopharmacs
  30. Guttiferone E Displays Antineoplastic Activity Against Melanoma Cells
  31. Analysis of the host–guest complex formation involving bridged hexameric pyridinium–phenyl rings in the HexaCage6+ host in suit[3]ane: insights from dispersion-corrected DFT calculations for a nanometric mechanically interlocked device
  32. Baccharin from Brazilian green propolis induces neurotrophic signaling pathways in PC12 cells: potential for axonal and synaptic regeneration
  33. Electrochemical, theoretical, and analytical investigation of the phenylurea herbicide fluometuron at a glassy carbon electrode
  34. Janusene as a silver ion scavenger: insights from computation
  35. Nature of hydride and halide encapsulation in Ag8 cages: insights from the structure and interaction energy of [Ag8(X){S2P(OiPr)2}6]+ (X = H−, F−, Cl
  36. The effect of different energy portions on the 2D/3D stability swapping for 13-atom metal clusters
  37. Evaluation of lignan-loaded poly(ε-caprolactone) nanoparticles: synthesis, characterization, in vivo and in silico schistosomicidal activity
  38. Assessment of the van der Waals, Hubbard U parameter and spin‐orbit coupling corrections on the 2D/3D structures from metal gold congeners clusters
  39. In vitro and in silico cytotoxicity of hinokinin-loaded PLGA microparticle systems against tumoral SiHa cells
  40. Anti-melanoma effect of ruthenium(II)-diphosphine complexes containing naphthoquinone ligand
  41. Supersaturating drug delivery systems containing fixed-dose combination of two antihypertensive drugs: Formulation, in vitro evaluation and molecular metadynamics simulations
  42. Green and Red Brazilian Propolis: Antimicrobial Potential and Anti‐Virulence against ATCC and Clinically Isolated Multidrug‐Resistant Bacteria
  43. Stability Changes in Iridium Nanoclusters via Monoxide Adsorption: A DFT Study within the van der Waals Corrections
  44. Evaluation of the antiseptic and wound healing potential of polyhexamethylene guanidine hydrochloride as well as its toxic effects
  45. In Vivo and in Silico Trypanocidal Activity Evaluation of (−)‐Cubebin Encapsulated in PLGA Microspheres as Potential Treatment in Acute Phase
  46. Can the relative positions (cis–trans) of ligands really modulate the coordination of NO in ruthenium nitrosyl complexes?
  47. Design of supramolecular systems capable of recognizing anions uniquely by aliphatic C–H⋯anion hydrogen bonds: theoretical insights
  48. Designing boron and metal complexes for fluoride recognition: a computational perspective
  49. Probing the potential of ureasil-poly(ethylene oxide) as a glyphosate scavenger in aqueous milieu: force-field parameterization and MD simulations
  50. The design of anion–π interactions and hydrogen bonds for the recognition of chloride, bromide and nitrate anions
  51. The π-donor/acceptor trans effect on NO release in ruthenium nitrosyl complexes: a computational insight
  52. Theoretical study of chloride complexes with hybrid macrocycles
  53. Through-Bond and Through-Space Interactions in [2,2]Cyclophanes
  54. Licochalcone a Exhibits Leishmanicidal Activity in vitro and in Experimental Model of Leishmania (Leishmania) Infantum
  55. Schistosomicidal activity of kaurane, labdane and clerodane-type diterpenes obtained by fungal transformation
  56. Synthesis and luminescent properties of new naphthoquinoline lactone derivatives
  57. In Silico Design of Cylindrophanes: The Role of Functional Groups in a Fluoride Selective Host
  58. Are DFT Methods Able to Predict Reduction Potentials of Ruthenium Nitrosyl Complexes Accurately?
  59. Structural investigation of group 10 metal complexes with thiosemicarbazone: crystal structure, mass spectrometry, Hirshfeld surface and in vitro antitumor activity
  60. Electrospray ionization tandem mass spectrometry of monoketone curcuminoids
  61. Fungal biocatalysts for labdane diterpene hydroxylation
  62. (±)-Licarin A and its semi-synthetic derivatives: In vitro and in silico evaluation of trypanocidal and schistosomicidal activities
  63. A novel hybrid organic–inorganic silsesquioxane and cobalt(ii) tetrasulphophthalocyanine material as an efficient electrochemical sensor for the simultaneous determination of the anti-hypertensive nifedipine and its metabolite
  64. A theoretical indicator of transition-metal nanoclusters applied in the carbon nanotube nucleation process: a DFT study
  65. CO, NO, and SO adsorption on Ni nanoclusters: a DFT investigation
  66. Copaifera multijuga, Copaifera pubiflora and Copaifera trapezifolia Oleoresins: Chemical Characterization and in vitro Cytotoxic Potential against Tumoral Cell Lines
  67. How does the acidic milieu interfere in the capability of ruthenium nitrosyl complexes to release nitric oxide?
  68. Isolation, in vitro and in silico Evaluation of Phenylethanoid Glycoside from Arrabidaea brachypoda as Lipoxygenase Inhibitor
  69. Kinetics and adsorption calculations: insights into the MgO-catalyzed detoxification of simulants of organophosphorus biocides
  70. On the recognition of chloride, bromide and nitrate anions by anthracene–squaramide conjugated compounds: a computational perspective
  71. Shedding light on the bonding situation of triangular and square heterometallic clusters: computational insight
  72. The anionic recognition mechanism based on polyol and boronic acid receptors
  73. The bonding situation in heteromultimetallic carbonyl complexes
  74. The simultaneous recognition mechanism of cations and anions using macrocyclic–iodine structures: insights from dispersion-corrected DFT calculations
  75. The usefulness of energy decomposition schemes to rationalize host–guest interactions
  76. Tracking the role oftrans-ligands in ruthenium–NO bond lability: computational insight
  77. What is the driving force behind molecular triangles and their guests? A quantum chemical perspective about host–guest interactions
  78. Silver Nanoparticles‐Silsesquioxane Nanomaterial Applied to the Determination of 4‐Nitrophenol as a Biomarker
  79. Double-bond elucidation for arsagermene with a tricoordinate germanium center: a theoretical survey
  80. Tracking the absence of anion–π interactions in modified [23](1,3,5)cyclophanes: insights from computation
  81. Understanding the interplay between π–π and cation–π interactions in [janusene–Ag]+ host–guest systems: a computational approach
  82. Evaluation of Lignans from Piper cubeba against Schistosoma mansoni Adult Worms: A Combined Experimental and Theoretical Study
  83. In vitro cytotoxicity and structure-activity relationship approaches of ent-kaurenoic acid derivatives against human breast carcinoma cell line
  84. Cucurbituril-Mediated Catalytic Hydrolysis: A Kinetic and Computational Study with Neutral and Cationic Dioxolanes in CB7
  85. On the cation–π capabilities of small all sp2‐carbon host structures. Evaluation of [6.8]3cyclacene from relativistic DFT calculations
  86. How Do Secondary Phosphine Oxides Interact with Silver Nanoclusters? Insights from Computation
  87. Anion Recognition by Organometallic Calixarenes: Analysis from Relativistic DFT Calculations
  88. Helicenes as Molecular Tweezers in the Formation of Cation-π Complexes. Bonding and Circular Dichroism Properties from Relativistic DFT Calculations
  89. Quest for Insight into Ultrashort C–H···π Proximities in Molecular “Iron Maidens”
  90. Tuning Heterocalixarenes to Improve Their Anion Recognition: A Computational Approach
  91. Bond Analysis in Dihalogen-Halide and Dihalogen-Dimethylchalcogenide Systems
  92. The ability of Ex2 Box4+ to interact with guests containing π-electron-rich and π-electron-poor moieties
  93. Gas-phase fragmentation reactions of protonated cocaine: New details to an old story
  94. Bareversusprotected tetrairidium clusters by density functional theory
  95. Removal of the emerging contaminant bisphenol A by an ureasil–PEO hybrid membrane: experimental study and molecular dynamic simulation
  96. Study of Anti-Tuberculosis Activity Behaviour of Natural Kaurane and Trachylobane Diterpenes Compared with Structural Properties Obtained by Theoretical Calculations
  97. Solvation Enhances the Distinction between Carboxylated Armchair and Zigzag Single-Wall Carbon Nanotubes (SWNT-COOH)
  98. Metal-ligand bonding situation in ruthenophanes containing i,j-xylylene-linked bis(NHC)cyclophane ligands
  99. Electronic properties and metal-ligand bonding situation in Eu(III) complexes containing tris(pyrazolyl)borate and phenantroline ligands
  100. Effect of Endophytic Fungal Associations on the Chemical Profile of in vitro Vochysia divergens Seedlings
  101. How the electron-deficient cavity of heterocalixarenes recognizes anions: insights from computation
  102. In vivo and in silico anti-inflammatory mechanism of action of the semisynthetic (−)-cubebin derivatives (−)-hinokinin and (−)-O-benzylcubebin
  103. Transport properties of ruthenophanes – A theoretical insight
  104. Copaifera duckeiOleoresin and Its Main Nonvolatile Terpenes:In VitroSchistosomicidal Properties
  105. Evaluation of Electron Donation as a Mechanism for the Stabilisation of Chalcogenate-Protected Gold Nanoclusters
  106. Shedding Light on the Nature of Host–Guest Interactions in PAHs-ExBox4+ Complexes
  107. Hydrazine decomposition on a small platinum cluster: the role of N2H5 intermediate
  108. Ruthenium nitrosyl complexes containing pyridine-functionalized carbenes – A theoretical insight
  109. Detailed1H and13C NMR Spectral Data Assignment for Two Dihydrobenzofuran Neolignans
  110. Ureasil-Poly(ethylene oxide) Hybrid Matrix for Selective Adsorption and Separation of Dyes from Water
  111. Ru–NO and Ru–NO2bonding linkage isomerism in cis-[Ru(NO)(NO)(bpy)2]2+/+complexes – a theoretical insight
  112. The Two Faces of Hydrogen-Bond Strength on Triple AAA-DDD Arrays
  113. Biotransformation of ent-pimaradienoic acid by cell cultures of Aspergillus niger
  114. Resonance in compounds with multiple conjugated bonds
  115. Hydrogen bond and the resonance effect on the formamide-water complexes
  116. A route to obtain Gd2O3:Nd3+ with different particle size
  117. Isatin-Schiff base copper(II) complexes-A DFT study of the metal-ligand bonding situation
  118. Self-assembled films from WO3: Electrochromism and lithium ion diffusion
  119. Pt/TiO2/Poly(vinyl sulfonic acid) Layer-by-Layer Films for Methanol Electrocatalytic Oxidation
  120. The Nature of the Interactions between Pt4Cluster and the Adsorbates·H,·OH, and H2O
  121. Platinum nanoparticles embedded in layer-by-layer films from SnO2/polyallylamine for ethanol electrooxidation
  122. On the Origin of Red and Blue Shifts of XH and CH Stretching Vibrations in Formic Acid (Formate Ion) and Proton Donor Complexes
  123. Computational study of formamide–water complexes using the SAPT and AIM methods
  124. Computational study of pyrylium cation–water complexes: hydrogen bonds, resonance effects, and aromaticity
  125. Characterization of Hydrogen Bonds in the Interactions between the Hydroperoxyl Radical and Organic Acids
  126. Conformational preferences of non-nucleoside HIV-1 reverse transcriptase inhibitors