| 1 |
Combined Relativistic Ab Initio Multireference and Experimental Study of the Electronic Structure of Terbium Luminescent Compound
Wang CX, Li Y, Li ZF, Liu ZJ, Valeev EF, Moskaleva LV
Journal of Physical Chemistry A, 124(1), 82, 2020 |
| 2 |
Methanol oxidation on the Au(310) surface: A theoretical study
Tomaschun G, Dononelli W, Li Y, Baumer M, Kluner T, Moskaleva LV
Journal of Catalysis, 364, 216, 2018 |
| 3 |
Theoretical mechanistic insights into propylene epoxidation on Au-based catalysts: Surface O versus OOH as oxidizing agents
Moskaleva LV
Catalysis Today, 278, 45, 2016 |
| 4 |
Formation of n-hexane from methylcyclopentane via a metallacyclobutane intermediate at step sites of Pt surfaces: Mechanism from first-principles calculations
Zhao ZJ, Moskaleva LV, Rosch N
Journal of Catalysis, 299, 146, 2013 |
| 5 |
Ab Initio Chemical Kinetics for H plus NCN: Prediction of NCN Heat of Formation and Reaction Product Branching via Doublet and Quartet Surfaces
Teng WS, Moskaleva LV, Chen HL, Lin MC
Journal of Physical Chemistry A, 117(28), 5775, 2013 |
| 6 |
CO oxidation by co-adsorbed atomic O on the Au(321) surface with Ag impurities: A mechanistic study from first-principles calculations
Moskaleva LV, Zielasek V, Kluner T, Neyman KM, Baumer M
Chemical Physics Letters, 525-26, 87, 2012 |
| 7 |
Tuning the selectivity for ring-opening reactions of methylcyclopentane over Pt catalysts: A mechanistic study from first-principles calculations
Zhao ZJ, Moskaleva LV, Rosch N
Journal of Catalysis, 285(1), 124, 2012 |
| 8 |
Ethylene conversion to ethylidyne on Pd(111) and Pt(111): A first-principles-based kinetic Monte Carlo study
Aleksandrov HA, Moskaleva LV, Zhao ZJ, Basaran D, Chen ZX, Mei DH, Rosch N
Journal of Catalysis, 285(1), 187, 2012 |
| 9 |
Optical spectra of Cu, Ag, and Au monomers and dimers at regular sites and oxygen vacancies of the MgO(001) surface. A systematic time-dependent density functional study using embedded cluster Models
Bosko SI, Moskaleva LV, Matveev AV, Rosch N
Journal of Physical Chemistry A, 111(29), 6870, 2007 |
| 10 |
Adsorption of Cu4, Ag-4 and Au-4 particles on the regular MgO(001) surface: A density functional study using embedded cluster models
Inntam C, Moskaleva LV, Yudanov IV, Neyman KM, Rosch N
Chemical Physics Letters, 417(4-6), 515, 2006 |
