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Items: 32

1.

High density of genuine growth twins in electrodeposited aluminum.

Rafailović LD, Gammer C, Ebner C, Rentenberger C, Jovanović AZ, Pašti IA, Skorodumova NV, Karnthaler HP.

Sci Adv. 2019 Oct 18;5(10):eaax3894. doi: 10.1126/sciadv.aax3894. eCollection 2019 Oct.

2.

Multi-polaron solutions, nonlocal effects and internal modes in a nonlinear chain.

Bondarenko N, Eriksson O, Skorodumova NV, Pereiro M.

J Phys Condens Matter. 2019 Oct 16;31(41):415401. doi: 10.1088/1361-648X/ab306e. Epub 2019 Jul 18.

PMID:
31317871
3.

Structural and electronic properties of V2O5 and their tuning by doping with 3d elements - modelling using the DFT+U method and dispersion correction.

Jovanović A, Dobrota AS, Rafailović LD, Mentus SV, Pašti IA, Johansson B, Skorodumova NV.

Phys Chem Chem Phys. 2018 May 23;20(20):13934-13943. doi: 10.1039/c8cp00992a.

PMID:
29744500
4.

Phase diagram and oxygen-vacancy ordering in the CeO2-Gd2O3 system: a theoretical study.

Žguns PA, Ruban AV, Skorodumova NV.

Phys Chem Chem Phys. 2018 May 3;20(17):11805-11818. doi: 10.1039/c8cp01029c.

PMID:
29658037
5.

Tunable reactivity of supported single metal atoms by impurity engineering of the MgO(001) support.

Pašti IA, Johansson B, Skorodumova NV.

Phys Chem Chem Phys. 2018 Feb 28;20(9):6337-6346. doi: 10.1039/c7cp08370j.

PMID:
29435542
6.

Adsorbate-Induced Modification of the Confining Barriers in a Quantum Box Array.

Nowakowska S, Mazzola F, Alberti MN, Song F, Voigt T, Nowakowski J, Wäckerlin A, Wäckerlin C, Wiss J, Schweizer WB, Broszio M, Polley C, Leandersson M, Fatayer S, Ivas T, Baljozovic M, Mousavi SF, Ahsan A, Nijs T, Popova O, Zhang J, Muntwiler M, Thilgen C, Stöhr M, Pasti IA, Skorodumova NV, Diederich F, Wells J, Jung TA.

ACS Nano. 2018 Jan 23;12(1):768-778. doi: 10.1021/acsnano.7b07989. Epub 2018 Jan 11.

PMID:
29272579
7.

Lattice mismatch as the descriptor of segregation, stability and reactivity of supported thin catalyst films.

Fako E, Dobrota AS, Pašti IA, López N, Mentus SV, Skorodumova NV.

Phys Chem Chem Phys. 2018 Jan 17;20(3):1524-1530. doi: 10.1039/c7cp07276g.

PMID:
29260157
8.

Atomic adsorption on graphene with a single vacancy: systematic DFT study through the periodic table of elements.

Pašti IA, Jovanović A, Dobrota AS, Mentus SV, Johansson B, Skorodumova NV.

Phys Chem Chem Phys. 2018 Jan 3;20(2):858-865. doi: 10.1039/c7cp07542a.

PMID:
29238768
9.

Ordering and phase separation in Gd-doped ceria: a combined DFT, cluster expansion and Monte Carlo study.

Žguns PA, Ruban AV, Skorodumova NV.

Phys Chem Chem Phys. 2017 Oct 11;19(39):26606-26620. doi: 10.1039/c7cp04106c.

PMID:
28949350
10.

Oxygen diffusion in ceria doped with rare-earth elements.

Nilsson JO, Leetmaa M, Vekilova OY, Simak SI, Skorodumova NV.

Phys Chem Chem Phys. 2017 May 31;19(21):13723-13730. doi: 10.1039/c6cp06460d.

PMID:
28497151
11.

Improved catalysts for hydrogen evolution reaction in alkaline solutions through the electrochemical formation of nickel-reduced graphene oxide interface.

Gutić SJ, Dobrota AS, Leetmaa M, Skorodumova NV, Mentus SV, Pašti IA.

Phys Chem Chem Phys. 2017 May 24;19(20):13281-13293. doi: 10.1039/c7cp01237c.

PMID:
28492661
12.

A DFT study of the interplay between dopants and oxygen functional groups over the graphene basal plane - implications in energy-related applications.

Dobrota AS, Pašti IA, Mentus SV, Skorodumova NV.

Phys Chem Chem Phys. 2017 Mar 22;19(12):8530-8540. doi: 10.1039/c7cp00344g.

PMID:
28288218
13.

A general view on the reactivity of the oxygen-functionalized graphene basal plane.

Dobrota AS, Pašti IA, Mentus SV, Skorodumova NV.

Phys Chem Chem Phys. 2016 Mar 7;18(9):6580-6. doi: 10.1039/c5cp07612a. Epub 2016 Feb 11.

PMID:
26866995
14.

Structural, electronic, magnetic and chemical properties of B-, C- and N-doped MgO(001) surfaces.

Pašti IA, Skorodumova NV.

Phys Chem Chem Phys. 2016 Jan 7;18(1):426-35. doi: 10.1039/c5cp05831g. Epub 2015 Nov 30.

PMID:
26616345
15.

Bimetallic dimers adsorbed on a defect-free MgO(001) surface: bonding, structure and reactivity.

Pašti IA, Baljozović MR, Granda-Marulanda LP, Skorodumova NV.

Phys Chem Chem Phys. 2015 Apr 21;17(15):9666-79. doi: 10.1039/c4cp05723f.

PMID:
25660349
16.

Structure and optical properties of (CdSxSe(1-x))42 nanoclusters.

Wang B, Skorodumova NV.

Phys Chem Chem Phys. 2014 Jul 21;16(27):13956-63. doi: 10.1039/c4cp01008f. Epub 2014 Jun 5.

PMID:
24898415
17.

Orientation effects in morphology and electronic properties of anatase TiO(2) one-dimensional nanostructures. I. Nanowires.

Migas DB, Filonov AB, Borisenko VE, Skorodumova NV.

Phys Chem Chem Phys. 2014 May 28;16(20):9479-89. doi: 10.1039/c3cp54988g.

PMID:
24724155
18.

Orientation effects in morphology and electronic properties of anatase TiO(2) one-dimensional nanostructures. II. Nanotubes.

Migas DB, Filonov AB, Borisenko VE, Skorodumova NV.

Phys Chem Chem Phys. 2014 May 28;16(20):9490-8. doi: 10.1039/c3cp54906b.

PMID:
24724154
19.

Charge redistribution mechanisms of ceria reduction.

Hellman O, Skorodumova NV, Simak SI.

Phys Rev Lett. 2012 Mar 30;108(13):135504. Epub 2012 Mar 30.

PMID:
22540715
20.

Influence of the cluster dimensionality on the binding behavior of CO and O2 on Au13.

Amft M, Johansson B, Skorodumova NV.

J Chem Phys. 2012 Jan 14;136(2):024312. doi: 10.1063/1.3676247.

PMID:
22260584
21.

Adsorption of Cu, Ag, and Au atoms on graphene including van der Waals interactions.

Amft M, Lebègue S, Eriksson O, Skorodumova NV.

J Phys Condens Matter. 2011 Oct 5;23(39):395001. doi: 10.1088/0953-8984/23/39/395001. Epub 2011 Sep 2.

PMID:
21891833
22.

Small gold clusters on graphene, their mobility and clustering: a DFT study.

Amft M, Sanyal B, Eriksson O, Skorodumova NV.

J Phys Condens Matter. 2011 May 25;23(20):205301. doi: 10.1088/0953-8984/23/20/205301. Epub 2011 May 4.

PMID:
21540499
23.

Determination of the structural parameters of an incommensurate phase from first principles: the case of Sc-II.

Arapan S, Skorodumova NV, Ahuja R.

Phys Rev Lett. 2009 Feb 27;102(8):085701. Epub 2009 Feb 23.

PMID:
19257753
24.

High-pressure melting curve of hydrogen.

Davis SM, Belonoshko AB, Johansson B, Skorodumova NV, van Duin AC.

J Chem Phys. 2008 Nov 21;129(19):194508. doi: 10.1063/1.3013704.

PMID:
19026067
25.

Elastic anisotropy of Earth's inner core.

Belonoshko AB, Skorodumova NV, Rosengren A, Johansson B.

Science. 2008 Feb 8;319(5864):797-800. doi: 10.1126/science.1150302.

26.

Origin of the low rigidity of the Earth's inner core.

Belonoshko AB, Skorodumova NV, Davis S, Osiptsov AN, Rosengren A, Johansson B.

Science. 2007 Jun 15;316(5831):1603-5.

27.

Dynamical stability of Fe-H in the Earth's mantle and core regions.

Isaev EI, Skorodumova NV, Ahuja R, Vekilov YK, Johansson B.

Proc Natl Acad Sci U S A. 2007 May 29;104(22):9168-71. Epub 2007 May 4.

28.

Electron transport in stretched monoatomic gold wires.

Grigoriev A, Skorodumova NV, Simak SI, Wendin G, Johansson B, Ahuja R.

Phys Rev Lett. 2006 Dec 8;97(23):236807. Epub 2006 Dec 8.

PMID:
17280228
29.

Optimization of ionic conductivity in doped ceria.

Andersson DA, Simak SI, Skorodumova NV, Abrikosov IA, Johansson B.

Proc Natl Acad Sci U S A. 2006 Mar 7;103(10):3518-21. Epub 2006 Feb 14.

30.

High-pressure melting of MgSiO3.

Belonoshko AB, Skorodumova NV, Rosengren A, Ahuja R, Johansson B, Burakovsky L, Preston DL.

Phys Rev Lett. 2005 May 20;94(19):195701. Epub 2005 May 16.

PMID:
16090187
31.

Shock wave propagation in dissociating low-Z liquids: D2.

Belonoshko AB, Rosengren A, Skorodumova NV, Bastea S, Johansson B.

J Chem Phys. 2005 Mar 22;122(12):124503.

PMID:
15836393
32.

Quantum origin of the oxygen storage capability of ceria.

Skorodumova NV, Simak SI, Lundqvist BI, Abrikosov IA, Johansson B.

Phys Rev Lett. 2002 Oct 14;89(16):166601. Epub 2002 Sep 26.

PMID:
12398742

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