Keywords: خوشه آب; Electron scattering cross sections; Water clusters; Interference effects; Independent-atom model;
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Keywords: خوشه آب; Water clusters; Vibrational spectra; Inelastic neutron scattering; Protein hydration water;
Keywords: خوشه آب; Crystal structure; Proton transfer compound; DFT calculation; AIM analysis; Water clusters;
Keywords: خوشه آب; Cucurbit[6]uril; Supramolecular; Water clusters; Anion templates; Pseudorotaxane
Keywords: خوشه آب; Water clusters; Matrix isolation; Two-dimensionality; Ionic surface; Induced absorption;
Keywords: خوشه آب; Helix; Water clusters; Hydrogen bond; Cooperativity; Tetragonality;
Keywords: خوشه آب; Starches; Water clusters; Size effect; DSC;
Keywords: خوشه آب; Water clusters; Global optimization; Dispersion damping functions;
Keywords: خوشه آب; Electron scattering cross sections; Water clusters; Liquid water; Modeling electron interactions;
Keywords: خوشه آب; amorphous; physical characterization; solid solutions; solid‐state stability; water in solids; water clusters; freeze‐drying
Keywords: خوشه آب; Phase transitions in clusters; Water clusters; Monte Carlo simulations
Keywords: خوشه آب; Water clusters; PAH; Molecular dynamics; DFTB; Infrared;
Keywords: خوشه آب; High dilutions; Homeopathic potencies; Hormesis; Nanopharmacology; Biophysics; Systems biology; Fractals; Water clusters; Water coherence domains
Keywords: خوشه آب; High dilutions; Homeopathic potencies; Hormesis; Nanopharmacology; Biophysics; Systems biology; Water clusters; Water coherence domains; Similia rule
Water clusters contributed to molecular interactions of ionizable organic pollutants with aromatized biochar via Ï-PAHB: Sorption experiments and DFT calculations
Keywords: خوشه آب; Biochar; Ionizable organic pollutants; Interaction mechanisms; Hydrogen-binding; Water clusters; DFT calculations;
Supramolecular isomers, water clusters and solvent-mediated transformations in a series of lanthanide MOFs
Keywords: خوشه آب; MOF transformations; Water clusters; Hydromuconic acid; Supramolecular isomers;
Copper(II) complex derived from axial chiral heterocyclic spiro ligand: Crystal structure, characterization and SOD activity
Keywords: خوشه آب; Spirocyclic; Coordination polymer; SOD activity; Water clusters;
The crucial role of water clusters (H2O)n (n = 0-5) on the catalytic oxidation of AsH3: An accurate theoretical investigation
Keywords: خوشه آب; Arsine catalytic oxidation; Water clusters; Density functional theory; Reaction mechanism;
Water clusters with anion templates in cucurbit[6]uril supramolecular pseudorotaxanes
Keywords: خوشه آب; Water clusters; Cucurbituril; Pseudopolyrotaxane; Self-assemble; Hydrogen bonds;
Peculiarities of water cluster formation on the surface of dispersed KCl: The influence of hydrophobic silica and organic media
Keywords: خوشه آب; 1Ð NMR spectroscopy; Strongly- and weakly bound water; Water clusters; Composite system;
Water clusters in the nucleotide-binding pocket of the protein aIF2γ from the archaeon Sulfolobus solfataricus: Proton transmission
Keywords: خوشه آب; Crystal structure; GTP hydrolysis; G-protein; a/eIF2; Proton transition; Water clusters;
Nitriles as directionally tolerant hydrogen bond acceptors: IR-UV ion depletion spectroscopy of benzenepropanenitrile and its hydrate clusters
Keywords: خوشه آب; Benzenepropanenitrile; IR-UV laser spectroscopy; Water clusters; Hydrogen bonding; Nitriles;
Oxo complexes of Mo(VI) and W(VI) with α-alkoxycarboxylate ligands: The role of counterions and water of crystallization
Keywords: خوشه آب; α-alkoxycarboxylate ligands; Mo(VI) complexes; W(VI) complexes; X-ray studies; Water clusters
One-pot synthesis of two new metal–organic networks: hydrogen bonded mononuclear Cu(II) complex and mixed-valence Cu(I,II) coordination polymer with encapsulated 14-membered unique water cluster
Keywords: خوشه آب; Coordination polymers; Pyridine-2,3-dicarboxylate; 1,2-bis(4-pyridyl)ethylene; Solvothermal synthesis; Water clusters; Mixed-valence Cu(I, II); One-pot synthesis
Existence of a memory effect between hydrates with different structures (I, II, and H)
Keywords: خوشه آب; Hydrate; Induction time; Water clusters; Nucleation
Reversible adsorption of a planar cyclic (H2O)6 cluster held in a 2D CuII-coordination framework
Keywords: خوشه آب; Coordination polymers (CPs); 1,2,4,5-Benzenetetracarboxylate; Water clusters; Planar (H2O)6 clusters; Reversible dehydration/rehydration
Synthesis, structure and DFT study of a chelidamic acid based Cu coordination polymer: On the importance of π–π interactions and hexameric water clusters
Keywords: خوشه آب; DFT; Chelidamic acid; 2-Amino-6-methylpyridine; Coordination polymer; π–π interactions; Water clusters
Molecular pathways of SOCl2 hydrolysis within mono- and diaqua complexes. A quantum chemical study
Keywords: خوشه آب; Thionyl chloride; Hydrolysis; Density functional theory; Water dimers; Water clusters;
Synthesis, crystal structure and luminescent property of a novel lanthanide coordination polymer containing (H2O)20 clusters
Keywords: خوشه آب; Lanthanide coordination polymer; Crystal structure; Water clusters; Luminescent property
Water clusters (H2O)n [n = 9-20] in external electric fields: Exotic OH stretching frequencies near breakdown
Keywords: خوشه آب; Water Clusters; Electric Fields; IR Vibrational Spectra; Normal Modes;
Supramolecular assemblies of copper(II)–pyridine-2,3-dicarboxylate complexes with N-donor ligands and clustered water molecules
Keywords: خوشه آب; Copper(II) complexes; Pyridine-2,3-dicarboxylate complexes; Water clusters; Metalloligand approach
Thiosemicarbazonecopper(II) compounds with halide/hexafluorosilicate anions: Structure, water clusters, non-covalent interactions and magnetism
Keywords: خوشه آب; Copper; Magnetism; Non-covalent interactions; Thiosemicarbazone complexes; Water clusters
Effects of nano-materials on 17O NMR line-width of water clusters
Keywords: خوشه آب; Nano-materials; Water clusters; 17O NMR line-width;
Finding low energy minima of (H2O)25 and (H2O)30 with temperature basin paving Monte Carlo method with effective fragment potential: New 'global minimum' and graph theoretical characterization of low energy structures
Keywords: خوشه آب; Monte Carlo; Global optimization; Water clusters;
Assembly of discrete linear (H2O)5 water cluster within an entangled two-dimensional coordination network
Keywords: خوشه آب; Water clusters; Assembly; Coordination polymer; Hydrogen–bonding interactions
Additional bands of the Ar-D2O intramolecular bending mode observed using a quantum cascade laser
Keywords: خوشه آب; Van der Waals complex; Water clusters; Quantum cascade laser;
Water clusters confined in icosahedral fullerene cavities
Keywords: خوشه آب; Water clusters; Global optimization; Icosahedral fullerenes;
Massively parallel Wang-Landau sampling on multiple GPUs
Keywords: خوشه آب; Wang-Landau sampling; GPU computing; Water clusters; Phase transition;
Gas phase structural stability of neutral and zwitterionic forms of alanine in presence of (H2O)n=1-7 clusters: A density functional theory study
Keywords: خوشه آب; Water clusters; Zwitterionic and neutral forms of alanine; DFT;
Hydration structure and dynamics of a hydroxide ion in water clusters of varying size and temperature: Quantum chemical and ab initio molecular dynamics studies
Keywords: خوشه آب; Hydroxide ion; Water clusters; Ab initio molecular dynamics; Surface solvation; Proton transfer;
Xylan as by-product of biorefineries: Characteristics and potential use for food applications
Keywords: خوشه آب; Xylan; Interaction; Hydrophilic; Hydrophobic; Water clusters; Biorefinery; Hemicelluloses
A first principles theoretical study of the hydration structure and dynamics of an excess proton in water clusters of varying size and temperature
Keywords: خوشه آب; Excess proton; Water clusters; Ab initio molecular dynamics; Surface solvation; Vibrational spectrum; Proton transfer;
Hydrophobic hydration processes: Thermal and chemical denaturation of proteins
Keywords: خوشه آب; Water clusters; Cavity formation; Cavity reduction; Thermal enthalpy; Termal entropy; Motive free-energy;
Hexamethylenetetramine: An old new building block for design of coordination polymers
Keywords: خوشه آب; 1D; one-dimensional; 2D; two-dimensional; 3D; three-dimensional; ac; acetate; adca; adamantane-1-carboxylate; alhmt; N-allyl-hexamethylenetetramine(1+); bpbpd; 1,1â²-biphenyl-4,4â²-diylbis(4,4-dimethylpentane-1,3-dione); ctc; cis,cis-1,3,5-cyclohexanetr
Computational studies of the stability of the (H2O)100 nanodrop
Keywords: خوشه آب; Water clusters; Quantum-chemical computations; Hydrogen bonding; B3LYP calculations; Gibbs free energy;
Two lanthanide(III)/phenanthroline/p-sulfonatocalix[4]arene supramolecular compounds with 1D ‘molecular capsule’ chains
Keywords: خوشه آب; Lanthanide; Calixarene; Supramolecular chemistry; Water clusters
Formation of 2D water morphologies in the lattice of the salt with [Cu2(OH)2(H2O)2(phen)2]2+ as cation and 4,6-dimethyl-1,2,3-triazolo[4,5-d]pyrimidin-5,7-dionato as anion
Keywords: خوشه آب; Hydrogen bond; Water clusters; Triazolopyrimidines; Water superstructures;
First 3D heterotrimetallic Mn(II)–Cu(II)–K(I) polymer and three 3D Cu(II)/Mn(II) open network based on pyridine-2,3,5,6-tetracarboxylic acid
Keywords: خوشه آب; Pyridine-2,3,5,6-tetracarboxylic acid; Heterometallic complex; Water clusters; Trans- and cis- structures
How H2 can be formed by the interaction of Al atoms with a few water molecules: A theoretical study
Keywords: خوشه آب; H2 generation; Al hydroxides; Potential energy surfaces; Catalysis; Al reactivity; Water clusters;
Synthesis, structure, and properties of two novel copper(II) complexes, [Cu(phen)(L)2]·6H2O and [Cu(phen)3]·(ClO4)2
Keywords: خوشه آب; Copper(II) complex; Water clusters; Anion exchange; Crystal structure