Publications
Chemical ordering in Pt-Au, Pt-Ag and Pt-Cu nanoparticles from density functional calculations using a topological approach
L. Vega, H.A. Aleksandrov,* R. Farris, A. Bruix, F. Viñes, K.M. Neyman*
Mater. Adv. 2 (2021)
doi: 10.1039/D1MA00529D
Step Bunches, Nanowires and Other Vicinal “Creatures”—Ehrlich–Schwoebel Effect by Cellular Automata
Magdalena Załuska-Kotur, Hristina Popova, Vesselin Tonchev
Crystals 2021, 11(9), 1135
A Review of Recent Developments in Molecular Dynamics Simulations of the Photoelectrochemical Water Splitting Process
Nicolae Goga, Leonhard Mayrhofer, Ionut Tranca, Silvia Nedea, Koen Heijmans, Veerapandian Ponnuchamy and Andrei Vasilateanu
Catalysts 2021, 11(7), 807;
Gibbs Ensemble Monte Carlo for Reactive Force Fields to Determine the Vapor−Liquid Equilibrium of CO2 and H2O.
Koen Heijmans, Ionut C. Tranca, David M. J. Smeulders, Thijs J. H. Vlugt, and Silvia V. Gaastra-Nedea*
J. Chem. Theory Comput. 2021, 17, 1, 322–329
CO oxidation activity of Pt/CeO2 catalysts below 0 °C: platinum loading effects
A.I. Boronin*, E.M. Slavinskaya, A. Figueroba, A.I. Stadnichenko, T.Yu. Kardash,
O.A. Stonkus, E.A. Fedorova, V.V. Muravev, V.A. Svetlichnyi, A. Bruix, K.M. Neyman*
Appl. Catal. B: Environ. 286 (2021) 119931
Toward Ambitious Multiscale Modeling of Nanocrystal Catalysts for Water Splitting
Michele Pavone and Maytal Caspary Toroker
ACS Energy Lett. 2020, 5, 6, 2042–2044
https://pubs.acs.org/doi/10.1021/acsenergylett.0c01086?ref=pdf&
Pd single-atom sites on the surface of PdAu nanoparticles: A DFT-based Topological search for suitable compositions
M. Mamatkulov, I.V. Yudanov, A.V. Bukhtiyarov, K.M. Neyman
Nanomaterials 11 (2021) 122 (1-17). doi: 10.3390/nano11010122
Preferential location of zirconium dopants in cerium dioxide nanoparticles and effects of doping on their reducibility: A DFT study
I.Z. Koleva, H.A. Aleksandrov, K.M. Neyman, G.N. Vayssilov
Phys. Chem. Chem. Phys. 22 (2020) 26568-26582.
Comparison of Catalytic Properties of Vanadium Centers Introduced Into BEA Zeolite and Present on (010) V2O5 Surface–DFT Studies
A. Drzewiecka-Matuszek, R. Tokarz-Sobieraj, M. Witko, D. Rutkowska-Zbik
Catalysts, 10 (2020) 1080
Morphology of TiO2 Nanoparticles as Fingerprint for the Transient Absorption Spectra: Implications for Photocatalysis
A. Morales-García, R. Valero, F. Illas
J. Phys. Chem. C, 124 (2020) 11819-11824