Oleg Yazyev

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Related publications (153)

Core-level photoelectron spectroscopy probing local strain at silicon surfaces and interfaces

Using a first-principles approach, we investigate the origin of the fine structure in Si 2p photoelectron spectra at the Si(100)2x1 surface and at the Si(100)-SiO2 interface. Calculated and measured shifts show very good agreement for both systems. By usin ...

2007

Theoretical investigations of magnetic properties of MRI contrast agents and carbon nanostructures

Oleg Yazyev

The phenomenon of magnetism is one of the key components of today's technological progress. Magnetic interactions and magnetic materials are essential for the scientific disciplines of physics, chemistry and biology, making this subject truly multidiscipli ...

EPFL2007

Early stages of radiation damage in graphite and carbon nanostructures: A first-principles molecular dynamics study

Lothar Helm, Ursula Röthlisberger, Ivano Tavernelli, Oleg Yazyev

Understanding radiation-induced defect formation in carbon materials is crucial for nuclear technology and for the manufacturing of nanostructures with desired properties. Using first-principles molecular dynamics, we perform a systematic study of the none ...

2007

Defect-induced magnetism in graphene

Lothar Helm, Oleg Yazyev

We study from first principles the magnetism in graphene induced by single carbon atom defects. For two types of defects considered in our study, the hydrogen chemisorption defect and the vacancy defect, the itinerant magnetism due to the defect-induced ex ...

2007

Gadolinium(III) ion in liquid water: structure, dynamics and magnetic interactions from first principles

Lothar Helm, Oleg Yazyev

We applied first principles molecular dynamics (MD) technique to study structure, dynamics, and magnetic interactions of the

Gd^{3+}

aqua ion dissolved in liquid water, a prototypical system for Gd-based complexes used as contrast agents for magnetic res ...

2007

Magnetism induced by single-atom defects in nanographites

Lothar Helm, Oleg Yazyev

We study from first principles the magnetism in graphene induced by single carbon atom defects. For two types of defects considered in our study, the hydrogen chemisorption defect and the vacancy defect, the magnetism due to the defect-induced extended sta ...

2007

Origin of fine structure in Si 2p photoelectron spectra at silicon surfaces and interfaces

Alfredo Pasquarello, Oleg Yazyev

Using a first-principles approach, we investigate the origin of the fine structure in Si 2p photoelectron spectra at the Si(100)-(2x1) surface and at the Si(100)-SiO2 interface. Calculated and measured shifts show very good agreement for both systems. By u ...

2006

17O nuclear quadrupole coupling constants of water bound to a metal ion: A gadolinium(III) case study

Lothar Helm, Oleg Yazyev

Rotational correlation times of metal ion aqua complexes can be detd. from 17O NMR relaxation rates if the quadrupole coupling const. of the bound water oxygen-17 nucleus is known. The rotational correlation time is an important parameter for the efficienc ...

2006

Hyperfine interactions in aqueous solution of Cr3+: an ab initio molecular dynamics study

Lothar Helm, Oleg Yazyev

We performed an ab initio mol. dynamics simulation of the paramagnetic transition metal ion Cr3+ in aq. soln. Isotropic hyperfine coupling consts. between the electron spin of the chromium ion and nuclear spins of all water mols. have been detd. for instan ...

2006

Kinetic studies on the first dihydrogen aquacomplex, [Ru(H2)(H2O)5]2+: Formation under H2 pressure and catalytic H/D isotope exchange in water

Gabor Laurenczy, André Merbach, Lothar Helm, Pascal Grundler, Oleg Yazyev

The ruthenium(II) hexaaqua complex [Ru(H2O)6]2+ reacts with dihydrogen under pressure to give the h2-dihydrogen ruthenium(II) pentaaqua complex [Ru(H2)(H2O)5]2+.The complex was characterized by 1H, 2H and 17O NMR: d H = -7.65 ppm, J HD = 31.2 Hz, d O = -80 ...

2006

Core spin-polarization correction in pseudopotential-based electronic structure calculations

Lothar Helm, Ursula Röthlisberger, Ivano Tavernelli, Oleg Yazyev

A simple scheme for the evaluation of the core spin-polarization contribution within pseudopotential electronic structure methods is proposed. The method uses a reconstruction of the all-electron wave functions and the frozen valence spin-d. approxn. to so ...

2005

Quantum Chemical Investigation of Hyperfine Coupling Constants on First Coordination Sphere Water Molecule of Gadolinium(III) Aqua Complexes

Lothar Helm, Oleg Yazyev

2005

Isotropic Knight shift of metallic carbon nanotubes

Lothar Helm, Oleg Yazyev

2005

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