Structure and Stability of Water Clusters (H2O)n,n= 8−20: An Ab Initio Investigation
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On the interactions between atmospheric radicals and cloud droplets: a molecular picture of the interfaceBrønsted basicity of the air-water interface.Hydrogen bonding in ionic liquids.Microsolvation of methyl hydrogen peroxide: ab initio quantum chemical approach.Water clusters adsorbed on polycyclic aromatic hydrocarbons: energetics and conformational dynamics.Exploring electric field induced structural evolution of water clusters, (H2O)n [n = 9-20]: density functional approach.Study of complexation in methanol/water mixtures by infrared and Raman spectroscopy and multivariate curve resolution-alternating least-squares analysis.Structural analysis of water and carbon tetrachloride adsorbed in activated carbon fibres.A computational study of the protonation of simple amines in water clusters.Molecular encapsulation of a discrete (H2O)32 cluster with S6 symmetry in an organic crystalline supermolecule.Two-dimensionally stacked heterometallic layers hosting a discrete chair dodecameric ring of water clusters: synthesis and structural study.Encaged molecules in external electric fields: A molecular "tug-of-war".Equilibrium properties of quantum water clusters by the variational Gaussian wavepacket method.Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields.Size-dependent water structures in carbon nanotubes.Can the pH value of water solutions be estimated by quantum chemical calculations of small water clusters?Quantum crystallography: A perspective.Single determinant N-representability and the kernel energy method applied to water clusters.Computational Study of the Interactions between Benzene and Crystalline Ice Ih : Ground and Excited States.Efficient "on-the-fly" calculation of Raman spectra from ab-initio molecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water.The structure and UV spectroscopy of benzene-water (Bz-W6) clusters using time-dependent density functional theory.Cooperativity and cluster growth patterns in acetonitrile: a DFT study.A theoretical study on structural, spectroscopic and energetic properties of acetamide clusters [CH3CONH2] (n=1-15).DFT modeling on the suitable crown ether architecture for complexation with Cs⁺ and Sr²⁺ metal ions.Thermodynamics of water clusters under high pressures. A case study for (H2O)15 and (H2O)15CH4.Molecular cluster building algorithm: electrostatic guidelines and molecular tailoring approach.Full-dimensional, ab initio potential energy and dipole moment surfaces for water.Microsolvation effect and hydrogen-bonding pattern of taurine-water TA-(H2O)n (n = 1-3) complexes.Ice Ih anomalies: Thermal contraction, anomalous volume isotope effect, and pressure-induced amorphization.Electron solvation in water-ammonia mixed clusters: Structure, energetics, and the nature of localization states of the excess electron.Water-clustering in hygroscopic ionic liquids—an implicit solvent analysisA theoretical study of hydrated molecular clusters of amines and dicarboxylic acidsThe HO2 + (H2O)n + O3 reaction: an overview and recent developmentsMicrosolvation of aminoethanol: a study using DFT combined with QTAIM
P2860
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P2860
Structure and Stability of Water Clusters (H2O)n,n= 8−20: An Ab Initio Investigation
description
im November 2001 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в листопаді 2001
@uk
name
Structure and Stability of Water Clusters (H2O)n,n= 8−20: An Ab Initio Investigation
@en
Structure and Stability of Water Clusters (H2O)n,n= 8−20: An Ab Initio Investigation
@nl
type
label
Structure and Stability of Water Clusters (H2O)n,n= 8−20: An Ab Initio Investigation
@en
Structure and Stability of Water Clusters (H2O)n,n= 8−20: An Ab Initio Investigation
@nl
prefLabel
Structure and Stability of Water Clusters (H2O)n,n= 8−20: An Ab Initio Investigation
@en
Structure and Stability of Water Clusters (H2O)n,n= 8−20: An Ab Initio Investigation
@nl
P2093
P356
P1476
Structure and Stability of Water Clusters (H2O)n,n= 8−20: An Ab Initio Investigation
@en
P2093
Narayanasami Sathyamurthy
Nitin Patel
Shridhar R. Gadre
Shruti Maheshwary
P304
10525-10537
P356
10.1021/JP013141B
P407
P577
2001-11-01T00:00:00Z