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In situ Characterization of Nanoparticles Using Rayleigh Scattering.On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures.Ab initio theory and modeling of waterOn the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions.The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water.Hydrogen bonds and van der waals forces in ice at ambient and high pressures.Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: the importance of monomer deformations.On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching the complete basis set limit.Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer.Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate responseBenzene adsorbed on metals: Concerted effect of covalency and van der Waals bondingStructural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensembleRoot-growth of boron nitride nanotubes: experiments and ab initio simulationsA step in the direction of resolving the paradox of Perdew-Zunger self-interaction correctionStretched or noded orbital densities and self-interaction correction in density functional theoryPerdew-Zunger self-interaction correction: How wrong for uniform densities and large-Z atoms?Self-interaction error overbinds water clusters but cancels in structural energy differencesA step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction. II. Gauge consistency of the energy density at three levels of approximation
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description
researcher
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wetenschapper
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հետազոտող
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name
Biswajit Santra
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Biswajit Santra
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Biswajit Santra
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Biswajit Santra
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Biswajit Santra
@sl
type
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Biswajit Santra
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Biswajit Santra
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Biswajit Santra
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Biswajit Santra
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Biswajit Santra
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Biswajit Santra
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Biswajit Santra
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Biswajit Santra
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Biswajit Santra
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Biswajit Santra
@sl
P214
P106
P214
P31
P496
0000-0003-3609-2106
P7859
viaf-171055035