Lyudmila Moskaleva
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The spin-conserved reaction CH+ N2→ H+ NCN: A major pathway to prompt NO studied by quantum/statistical theory calculations and kinetic modeling of rate constant
LV Moskaleva, MC Lin
Proceedings of the Combustion Institute 28 (2), 2393-2401, 2000
MoB/g‐C3N4 Interface Materials as a Schottky Catalyst to Boost Hydrogen Evolution
Z Zhuang, Y Li, Z Li, F Lv, Z Lang, K Zhao, L Zhou, L Moskaleva, S Guo, ...
Angewandte Chemie 130 (2), 505-509, 2018
Silver residues as a possible key to a remarkable oxidative catalytic activity of nanoporous gold
LV Moskaleva, S Röhe, A Wittstock, V Zielasek, T Klüner, KM Neyman, ...
Physical Chemistry Chemical Physics 13 (10), 4529-4539, 2011
Microscopic models of PdZn alloy catalysts: structure and reactivity in methanol decomposition
KM Neyman, KH Lim, ZX Chen, LV Moskaleva, A Bayer, A Reindl, ...
Physical Chemistry Chemical Physics 9 (27), 3470-3482, 2007
The CH3+ C5H5 reaction: A potential source of benene at high temperatures
LV Moskaleva, AM Mebel, MC Lin
Symposium (International) on Combustion 26 (1), 521-526, 1996
Ab initio MO study of the unimolecular decomposition of the phenyl radical
LK Madden, LV Moskaleva, S Kristyan, MC Lin
The Journal of Physical Chemistry A 101 (36), 6790-6797, 1997
Role of solvation in the reduction of the uranyl dication by water: A density functional study
LV Moskaleva, S Krüger, A Spörl, N Rösch
Inorganic chemistry 43 (13), 4080-4090, 2004
Ethylidyne formation from ethylene over Pt (111): a mechanistic study from first-principle calculations
ZJ Zhao, LV Moskaleva, HA Aleksandrov, D Basaran, N Rösch
The Journal of Physical Chemistry C 114 (28), 12190-12201, 2010
Unimolecular isomerization/decomposition of cyclopentadienyl and related bimolecular reverse process: ab initio MO/statistical theory study
LV Moskaleva, MC Lin
Journal of Computational Chemistry 21 (6), 415-425, 2000
The CH+ N2 reaction over the ground electronic doublet potential energy surface: a detailed transition state search
LV Moskaleva, WS Xia, MC Lin
Chemical Physics Letters 331 (2-4), 269-277, 2000
Ethylene conversion to ethylidyne on Pd (1 1 1) and Pt (1 1 1): A first-principles-based kinetic Monte Carlo study
HA Aleksandrov, LV Moskaleva, ZJ Zhao, D Basaran, ZX Chen, D Mei, ...
Journal of Catalysis 285 (1), 187-195, 2012
Adsorption of dimers and trimers of Cu, Ag, and Au on regular sites and oxygen vacancies of the MgO (001) surface: a density functional study using embedded cluster models
C Inntam, LV Moskaleva, KM Neyman, VA Nasluzov, N Rösch
Applied Physics A 82 (1), 181-189, 2006
Unimolecular isomerization/decomposition of ortho-benzyne: ab initio MO/statistical theory study
LV Moskaleva, LK Madden, MC Lin
Physical Chemistry Chemical Physics 1 (17), 3967-3972, 1999
Ethylene conversion to ethylidyne over Pd (111): revisiting the mechanism with first-principles calculations
LV Moskaleva, ZX Chen, HA Aleksandrov, AB Mohammed, Q Sun, ...
The Journal of Physical Chemistry C 113 (6), 2512-2520, 2009
Modeling adsorption of the uranyl dication on the hydroxylated α-Al2O3 (0001) surface in an aqueous medium. Density functional study
LV Moskaleva, VA Nasluzov, N Rösch
Langmuir 22 (5), 2141-2145, 2006
Adsorption of Cu4, Ag4 and Au4 particles on the regular MgO (0 0 1) surface: A density functional study using embedded cluster models
C Inntam, LV Moskaleva, IV Yudanov, KM Neyman, N Rösch
Chemical physics letters 417 (4-6), 515-520, 2006
Quantum chemistry with the Douglas-Kroll-Hess approach to relativistic density functional theory: Efficient methods for molecules and materials
N Rösch, A Matveev, VA Nasluzov, KM Neyman, L Moskaleva, S Krüger
Theoretical and Computational Chemistry 14, 656-722, 2004
Tuning the selectivity for ring-opening reactions of methylcyclopentane over Pt catalysts: A mechanistic study from first-principles calculations
ZJ Zhao, LV Moskaleva, N Rösch
Journal of catalysis 285 (1), 124-133, 2012
Systematic DFT Study of Gas Phase and Solvated Uranyl and Neptunyl Complexes [AnO2X4]n (An = U, Np; X = F, Cl, OH, n = −2; X = H2O, n = +2)
M García-Hernández, C Willnauer, S Krüger, LV Moskaleva, N Rösch
Inorganic chemistry 45 (3), 1356-1366, 2006
Chemisorbed oxygen on the Au (321) surface alloyed with silver: a first-principles investigation
LV Moskaleva, T Weiss, T Klüner, M Bäumer
The Journal of Physical Chemistry C 119 (17), 9215-9226, 2015
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