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author = "Shluger, AL" > : "Article" (x)
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Found 212 documents, displaying page 1 of 22

THE MODEL OF A TRIPLET SELF-TRAPPED EXCITON IN CRYSTALLINE SIO2

Author(s) : SHLUGER, AL
Description :
Repository : UCL Eprints
Language(s) : Undetermined

Modeling the Diffusive Motion of Large Organic Molecules on Insulating Surfaces

Author(s) : Trevethan, T , Shluger, AL
Description : We show that the overall structure and flexibility of an organic molecule has a profound effect on the mechanism of diffusion and the effective diffusion rate on a surface. Calculations were performed to model the diffusion of a set of large organic molecules with polar binding groups on the perfect...
Repository : UCL Eprints
Language(s) : Undetermined

Building blocks for molecular devices: Organic molecules on the MgO (001) surface

Author(s) : Trevethan, T , Shluger, AL
Description : The interaction of hydrocarbon and basic polar organic molecules with the MgO (001) surface has been theoretically studied using an embedded cluster model and hybrid density functional. It is found that both methane and benzene molecules do not bind strongly with the perfect surface and will not be ...
Repository : UCL Eprints
Language(s) : Undetermined

Spin-contrast in non-contact SFM on oxide surfaces: theoretical modelling of NiO(001) surface

Author(s) : Foster, AS , Shluger, AL
Description : Low-temperature non-contact scanning force microscopy (NC-SFM) is now being used to try and measure the exchange force with metal tips on magnetic oxide surfaces. This demanding test of NC-SFM has yet to prove successful and therefore it is important to use a theoretical model to predict the magnitu...
Repository : UCL Eprints
Language(s) : Undetermined

Spin-contrast over Ni-ions in non-contact SFM on the (001) NiO surface: theoretical modelling

Author(s) : Foster, AS , Shluger, AL
Description :
Repository : UCL Eprints
Language(s) : Undetermined

Intramolecular dipole coupling and depolarization in self-assembled monolayers

Author(s) : Sushko, ML , Shluger, AL
Description : Quantum mechanical and classical atomistic computational methods are used to simulate the chain-length dependence of depolarization effects in S(CH2)(n-1)CH3 and S(CH2)(n-1)COOH self-assembled monolayers on gold (111) surface. These calculations show that due to weak cooperative effects, the electro...
Repository : UCL Eprints
Language(s) : Undetermined

Dipole-dipole interactions and the structure of self-assembled monolayers

Author(s) : Sushko, ML , Shluger, AL
Description : The structure of self-assembled monolayers (SAMs) on the gold (111) surface is still a matter of debate despite a considerable experimental and theoretical effort. We address the problem from a new perspective, studying the influence of electrostatic interactions on the degree of disorder in COOH-te...
Repository : UCL Eprints
Language(s) : Undetermined

Structure and diffusion of intrinsic defects, adsorbed hydrogen, and water molecules at the surface of alkali-earth fluorides calculated using density functional theory

Author(s) : Foster, AS , Trevethan, T , Shluger, AL
Description : Using periodic density functional theory, we calculate the structure and migration energies of fluorine vacancies and interstitials in the bulk and at the stoichiometric bulk-truncated surface of three alkali-earth fluorides: CaF2, SrF2, and BaF2. We then study the adsorption of water and hydrogen, ...
Repository : UCL Eprints
Language(s) : Undetermined

Laser-induced reactions in crystals: Femtosecond pump-probe spectroscopy and ab initio calculations of self-trapped excitons and holes in KBr

Author(s) : Shluger, AL , Tanimura, K
Description : We used an embedded cluster Hartree-Fock method that self-consistently accounts for lattice polarization to calculate adiabatic potential energy surfaces of the ground and excited states of the self-trapped exciton and to model its decomposition into Frenkel defect pairs in KBr. The characteristic o...
Repository : UCL Eprints
Language(s) : Undetermined

Self-lubrication in scanning-force-microscope image formation on ionic surfaces

Author(s) : Livshits, AI , Shluger, AL
Description : The mechanisms of and conditions required for true atomic resolution remain the focus of scanning force microscopy (SFM). We present a theoretical model of SFM using a molecular-dynamics method for the calculation of the interaction between a crystalline sample and a tip nanoasperity, combined with ...
Repository : UCL Eprints
Language(s) : Undetermined
1 2 3 4 5 > >>

Found 212 documents, displaying page 1 of 22