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1

Theoretical studies in catalysis and electrocatalysis: from fundamental knowledge to catalyst design

Pašti, Igor A., Skorodumova, Natalia V., Mentus, Slavko V.

Journal:

Reaction Kinetics, Mechanisms and Catalysis

Year:

2015

Language:

english

File:

PDF, 2.42 MB

english, 2015

2

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

Dobrota, Ana S., Pašti, Igor A., Mentus, Slavko V., Skorodumova, Natalia V.

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.84 MB

english, 2017

3

Structure and Optical Properties of Small (TiO 2 ) n Nanoparticles, n = 21–24

Wang, Richard B., Körbel, Sabine, Saha, Santanu, Botti, Silvana, Skorodumova, Natalia V.

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 15.21 MB

english, 2017

4

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

Gutić, Sanjin, Dobrota, Ana, Leetmaa, Mikael, Skorodumova, Natalia V, Mentus, Slavko V, Pasti, Igor A

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.66 MB

english, 2017

5

The impact of structure of graphene-based materials on removal of organophosphorus pesticides from water

Lazarevic-Pasti, Tamara, Anicijevic, Vladan, Baljozovic, Milos, Vasic Anicijevic, Dragana, Gutic, Sanjin, Vasic, Vesna, Skorodumova, Natalia V, Pasti, Igor A

Journal:

Environmental Science: Nano

Year:

2018

Language:

english

File:

PDF, 1.49 MB

english, 2018

6

Hydrogen Evolution Reaction-From Single Crystal to Single Atom Catalysts

GutiÄ, Sanjin J., Dobrota, Ana S., Fako, Edvin, Skorodumova, Natalia V., LÃ³pez, NÃºria, PaÅ¡ti, Igor A.

Journal:

Year:

2020

File:

PDF, 2.71 MB

2020

7

High-Performance Hydrogen Evolution Electrocatalysis Using Proton-Intercalated TiO2 Nanotube Arrays as Interactive Supports for Ir Nanoparticles

Lacnjevac, Uros C., Vasilic, Rastko, Dobrota, Ana, Djurdjic, Sladjana, Tomanec, Ondrej, Zboril, Radek, Mohajernia, Shiva, Nguyen, Nhat Truong, Skorodumova, Natalia V, Manojlovic, Dragan, Elezovic, Nev

Journal:

Journal of Materials Chemistry A

Year:

2020

File:

PDF, 3.68 MB

2020

8

Electrochemical studies of the electron states of disordered electrochromic oxides

Gunnar A. Niklasson, Lars Berggren, AnnaKarin Jonsson, Rajeev Ahuja, Natalia V. Skorodumova, Jonas Backholm, Maria Strømme

Journal:

Solar Energy Materials and Solar Cells

Year:

2006

Language:

english

File:

PDF, 183 KB

english, 2006

9

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

Amft, Martin, Sanyal, Biplab, Eriksson, Olle, Skorodumova, Natalia V

Journal:

Journal of Physics Condensed Matter

Year:

2011

Language:

english

File:

PDF, 776 KB

english, 2011

10

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

Amft, Martin, Lebègue, Sébastien, Eriksson, Olle, Skorodumova, Natalia V

Journal:

Journal of Physics Condensed Matter

Year:

2011

Language:

english

File:

PDF, 579 KB

english, 2011

11

Adhesion of the TiN/Fe interface with point defects from first principles

Wessel, Michael, Skorodumova, Natalia V.

Journal:

Journal of Applied Physics

Year:

2013

Language:

english

File:

PDF, 545 KB

english, 2013

12

KMCLib: A general framework for lattice kinetic Monte Carlo (KMC) simulations

Leetmaa, Mikael, Skorodumova, Natalia V.

Journal:

Computer Physics Communications

Year:

2014

Language:

english

File:

PDF, 320 KB

english, 2014

13

Orientation effects in morphology and electronic properties of anatase TiO2 one-dimensional nanostructures. I. Nanowires

Migas, Dmitri B., Filonov, Andrew B., Borisenko, Victor E., Skorodumova, Natalia V.

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 4.03 MB

english, 2014

14

Catalytic activity of small MgO-supported Au clusters towards CO oxidation: A density functional study

Amft, Martin, Skorodumova, Natalia V.

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 604 KB

english, 2010

15

Adsorption of nonmetallic elements on defect-free MgO(001) surface – DFT study

Pašti, Igor A., Baljozović, Miloš, Skorodumova, Natalia V.

Journal:

Surface Science

Year:

2015

Language:

english

File:

PDF, 2.42 MB

english, 2015

16

Structure and optical properties of (CdSxSe1−x)42 nanoclusters

Wang, Baochang, Skorodumova, Natalia V.

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 2.26 MB

english, 2014

17

Orientation effects in morphology and electronic properties of anatase TiO2 one-dimensional nanostructures. II. Nanotubes

Migas, Dmitri B., Filonov, Andrew B., Borisenko, Victor E., Skorodumova, Natalia V.

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 3.97 MB

english, 2014

18

Determination of the Structural Parameters of an Incommensurate Phase from First Principles: The Case of Sc-II

Arapan, Sergiu, Skorodumova, Natalia V., Ahuja, Rajeev

Journal:

Physical Review Letters

Year:

2009

Language:

english

File:

PDF, 210 KB

english, 2009

19

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

Pašti, Igor A., Baljozović, Miloš R., Granda-Marulanda, Laura P., Skorodumova, Natalia V.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.86 MB

english, 2015

20

High-pressure melting curve of hydrogen

Davis, Sergio M., Belonoshko, Anatoly B., Johansson, Börje, Skorodumova, Natalia V., van Duin, Adri C. T.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 787 KB

english, 2008

21

Mean square displacements with error estimates from non-equidistant time-step kinetic Monte Carlo simulations

Leetmaa, Mikael, Skorodumova, Natalia V.

Journal:

Computer Physics Communications

Year:

2015

Language:

english

File:

PDF, 297 KB

english, 2015

22

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

Amft, Martin, Johansson, Börje, Skorodumova, Natalia V.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.12 MB

english, 2012

23

Oxidized graphene as an electrode material for rechargeable metal-ion batteries – a DFT point of view

Dobrota, Ana S., Pašti, Igor A., Skorodumova, Natalia V.

Journal:

Electrochimica Acta

Year:

2015

Language:

english

File:

PDF, 1.00 MB

english, 2015

24

Lattice-Modulated Phase Transition Coupled with Redox-Isomeric Interconversion of o -Semiquinone–Catecholato into Bis( o -semiquinonato) Cobalt Complexes

Bubnov, Michael P., Skorodumova, Nina A., Arapova, Alla V., Smirnova, Natalia N., Samsonov, Maxim A., Fukin, Georgy K., Cherkasov, Vladimir K., Abakumov, Gleb A.

Journal:

Inorganic Chemistry

Year:

2015

Language:

english

File:

PDF, 2.75 MB

english, 2015

25

KMCLib 1.1: Extended random number support and technical updates to the KMCLib general framework for kinetic Monte-Carlo simulations

Leetmaa, Mikael, Skorodumova, Natalia V.

Journal:

Computer Physics Communications

Year:

2015

Language:

english

File:

PDF, 309 KB

english, 2015

26

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

Pašti, Igor A., Skorodumova, Natalia V.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.79 MB

english, 2015

27

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

Dobrota, Ana, Pasti, Igor A, Mentus, Slavko V, Skorodumova, Natalia V

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 1.19 MB

english, 2016

28

General principles for designing supported catalysts for hydrogen evolution reaction based on conceptual Kinetic Monte Carlo modeling

Pašti, Igor A., Leetmaa, Mikael, Skorodumova, Natalia V.

Journal:

International Journal of Hydrogen Energy

Year:

2016

Language:

english

File:

PDF, 1.74 MB

english, 2016

29

Stabilization of alkali metal ions interaction with OH-functionalized graphene via clustering of OH groups – implications in charge storage applications

Dobrota, Ana, Gutić, Sanjin, Kalijadis, Ana, Baljozovic, Milos, Mentus, Slavko V, Skorodumova, Natalia V, Pasti, Igor A

Journal:

Year:

2016

Language:

english

File:

PDF, 1.52 MB

english, 2016

30

Volume-dependent electron localization in ceria

Arapan, Sergiu, Simak, Sergei I., Skorodumova, Natalia V.

Journal:

Physical Review B

Year:

2015

Language:

english

File:

PDF, 1.86 MB

english, 2015

31

: Ab initio color-diffusion nonequilibrium molecular dynamics study

Nilsson, Johan O., Vekilova, Olga Yu., Hellman, Olle, Klarbring, Johan, Simak, Sergei I., Skorodumova, Natalia V.

Journal:

Physical Review B

Year:

2016

Language:

english

File:

PDF, 2.69 MB

english, 2016

32

Cu adatom charging on Mo supported ScN, MgO and NaF

Žguns, Pjotrs A., Wessel, Michael, Skorodumova, Natalia V.

Journal:

Year:

2015

Language:

english

File:

PDF, 1.08 MB

english, 2015

33

Ionic conductivity in Sm-doped ceria from first-principles non-equilibrium molecular dynamics

Klarbring, Johan, Vekilova, Olga Yu., Nilsson, Johan O., Skorodumova, Natalia V., Simak, Sergei I.

Journal:

Solid State Ionics

Year:

2016

Language:

english

File:

PDF, 1.05 MB

english, 2016

34

Statistical error in simulations of Poisson processes: Example of diffusion in solids

Nilsson, Johan O., Leetmaa, Mikael, Vekilova, Olga Yu., Simak, Sergei I., Skorodumova, Natalia V.

Journal:

Physical Review B

Year:

2016

Language:

english

File:

PDF, 407 KB

english, 2016

35

Oxygen diffusion in ceria doped with rare-earth elements

Nilsson, Johan O., Leetmaa, Mikael, Vekilova, Olga Yu., Simak, Sergei I., Skorodumova, Natalia V.

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.80 MB

english, 2017

36

Functionalized graphene for sodium battery applications: the DFT insights

Dobrota, Ana S., Pašti, Igor A., Mentus, Slavko V., Johansson, Börje, Skorodumova, Natalia V.

Journal:

Electrochimica Acta

Year:

2017

Language:

english

File:

PDF, 1.80 MB

english, 2017

37

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

Žguns, Pjotrs A, Ruban, Andrei, Skorodumova, Natalia V

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.22 MB

english, 2017

38

Modeling Kinetics of Water Adsorption on the Rutile TiO 2 (110) Surface: Influence of Exchange-Correlation Functional

Nilsson, Johan O., Leetmaa, Mikael, Wang, Baochang, Žguns, Pjotrs A., Pašti, Igor, Sandell, Anders, Skorodumova, Natalia V.

Journal:

physica status solidi (b)

Year:

2017

Language:

english

File:

PDF, 1.50 MB

english, 2017

39

Atomic adsorption on graphene with a single vacancy: systematic DFT study through the Periodic Table of Elements

Pasti, Igor A, Jovanovic, Aleksandar, Dobrota, Ana, Mentus, Slavko V, Johansson, Börje, Skorodumova, Natalia V

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.96 MB

english, 2017

40

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

Fako, Edvin, Dobrota, Ana, Pasti, Igor A, Lopez, Nuria, Mentus, Slavko V, Skorodumova, Natalia V

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1014 KB

english, 2017

41

Atomic adsorption on pristine graphene along the Periodic Table of Elements – From PBE to non-local functionals

Pašti, Igor A., Jovanović, Aleksandar, Dobrota, Ana S., Mentus, Slavko V., Johansson, Börje, Skorodumova, Natalia V.

Journal:

Applied Surface Science

Year:

2017

Language:

english

File:

PDF, 1.35 MB

english, 2017

42

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

Pašti, Igor A., Johansson, Börje, Skorodumova, Natalia V.

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 3.60 MB

english, 2018

43

Finite-temperature lattice dynamics and superionic transition in ceria from first principles

Klarbring, Johan, Skorodumova, Natalia V., Simak, Sergei I.

Journal:

Physical Review B

Year:

2018

Language:

english

File:

PDF, 1.70 MB

english, 2018

44

Phase diagram and oxygen–vacancy ordering in the CeO 2 –Gd 2 O 3 system: a theoretical study

Žguns, Pjotrs A., Ruban, Andrei V., Skorodumova, Natalia V.

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 7.74 MB

english, 2018

45

Structural and electronic properties of V2O5 and their tuning by doping with 3d elements – Modelling with DFT+U method and dispersion correction

Jovanovic, Aleksandar, Dobrota, Ana, Rafailovic, Lidija D, Mentus, Slavko V, Pasti, Igor A, Johansson, Börje, Skorodumova, Natalia V

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.98 MB

english, 2018

46

Modeling Kinetics of Water Adsorption on the Rutile TiO 2 (110) Surface: Influence of Exchange-Correlation Functional (Phys. Status Solidi B 3/2018)

Nilsson, Johan O., Leetmaa, Mikael, Wang, Baochang, Žguns, Pjotrs A., Pašti, Igor, Sandell, Anders, Skorodumova, Natalia V.

Journal:

physica status solidi (b)

Year:

2018

File:

PDF, 800 KB

2018

47

Investigation of electrocatalytic activity on a N-doped reduced graphene oxide surface for the oxygen reduction reaction in an alkaline medium

Chanda, Debabrata, Dobrota, Ana S., Hnát, Jaromir, Sofer, Zdenek, Pašti, Igor A., Skorodumova, Natalia V., Paidar, Martin, Bouzek, Karel

Journal:

International Journal of Hydrogen Energy

Year:

2018

Language:

english

File:

PDF, 2.06 MB

english, 2018

48

A study of ordered mesoporous carbon doped with Co and Ni as a catalyst of oxygen reduction reaction in both alkaline and acidic media

Gavrilov, Nemanja, Momčilović, Milan, Dobrota, Ana S., Stanković, Dalibor M., Jokić, Bojan, Babić, Biljana, Skorodumova, Natalia V., Mentus, Slavko V., Pašti, Igor A.

Journal:

Surface and Coatings Technology

Year:

2018

Language:

english

File:

PDF, 2.92 MB

english, 2018

49

Tuning the electronic and chemisorption properties of hexagonal MgO nanotubes by doping – Theoretical study

Jovanović, Aleksandar, Petković, Milena, Pašti, Igor A., Johansson, Börje, Skorodumova, Natalia V.

Journal:

Applied Surface Science

Year:

2018

Language:

english

File:

PDF, 3.19 MB

english, 2018

50

Influence of composition and oxygen-vacancy ordering on lattice parameter and elastic moduli of Ce1-Gd O2-/2: A theoretical study

Žguns, Pjotrs A., Ruban, Andrei V., Skorodumova, Natalia V.

Journal:

Scripta Materialia

Year:

2019

Language:

english

File:

PDF, 1.33 MB

english, 2019

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