| Year |
Citation |
Score |
| 2023 |
Kandpal SC, Otukile KP, Jindal S, Senthil S, Matthews C, Chakraborty S, Moskaleva LV, Ramakrishnan R. Stereo-electronic factors influencing the stability of hydroperoxyalkyl radicals: transferability of chemical trends across hydrocarbons and methods. Physical Chemistry Chemical Physics : Pccp. 25: 27302-27320. PMID 37791466 DOI: 10.1039/d3cp03598k |
0.314 |
|
| 2018 |
Kankate L, Hamann T, Li S, Moskaleva LV, Gölzhäuser A, Turchanin A, Swiderek P. Tracking down the origin of peculiar vibrational spectra of aromatic self-assembled thiolate monolayers. Physical Chemistry Chemical Physics : Pccp. PMID 30475374 DOI: 10.1039/C8Cp03651A |
0.328 |
|
| 2018 |
Feldt CD, Moreira R, Meyer E, Clawin P, Riedel W, Risse T, Moskaleva L, Dononelli W, Klüner T. CO Adsorption on Au(332): Combined Infrared Spectroscopy and Density Functional Theory Study The Journal of Physical Chemistry C. 123: 8187-8197. DOI: 10.1021/Acs.Jpcc.8B08406 |
0.378 |
|
| 2018 |
Dononelli W, Moskaleva LV, Klüner T. CO Oxidation over Unsupported Group 11 Metal Catalysts: New Mechanistic Insight from First-Principles The Journal of Physical Chemistry C. 123: 7818-7830. DOI: 10.1021/Acs.Jpcc.8B06676 |
0.345 |
|
| 2018 |
Tomaschun G, Dononelli W, Li Y, Bäumer M, Klüner T, Moskaleva LV. Methanol oxidation on the Au(3 1 0) surface: A theoretical study Journal of Catalysis. 364: 216-227. DOI: 10.1016/J.Jcat.2018.05.020 |
0.357 |
|
| 2017 |
Zhuang Z, Li Y, Li Z, Lv F, Lang Z, Zhao K, Zhou L, Moskaleva L, Guo S, Mai L. Schottky Catalysts Boost Hydrogen Evolution: the Case of MoB/g-C3N4 Interface Materials. Angewandte Chemie (International Ed. in English). PMID 29119647 DOI: 10.1002/Anie.201708748 |
0.34 |
|
| 2017 |
Hoppe S, Li Y, Moskaleva LV, Müller S. How silver segregation stabilizes 1D surface gold oxide: a cluster expansion study combined with ab initio MD simulations. Physical Chemistry Chemical Physics : Pccp. PMID 28548674 DOI: 10.1039/C7Cp02221B |
0.357 |
|
| 2017 |
Li Y, Dononelli W, Moreira R, Risse T, Bäumer M, Klüner T, Moskaleva LV. Oxygen-Driven Surface Evolution of Nanoporous Gold: Insights from Ab Initio Molecular Dynamics and Auger Electron Spectroscopy The Journal of Physical Chemistry C. 122: 5349-5357. DOI: 10.1021/Acs.Jpcc.7B08873 |
0.349 |
|
| 2016 |
Moskaleva L, Chiu CC, Genest A, Rösch N. Transformations of Organic Molecules over Metal Surfaces: Insights from Computational Catalysis. Chemical Record (New York, N.Y.). PMID 27523734 DOI: 10.1002/Tcr.201600048 |
0.38 |
|
| 2015 |
Moskaleva LV, Weiss T, Klüner T, Bäumer M. Chemisorbed Oxygen on the Au(321) Surface Alloyed with Silver: A First-Principles Investigation Journal of Physical Chemistry C. 119: 9215-9226. DOI: 10.1021/Jp511884K |
0.344 |
|
| 2015 |
Moskaleva LV. Theoretical mechanistic insights into propylene epoxidation on Au-based catalysts: Surface O versus OOH as oxidizing agents Catalysis Today. DOI: 10.1016/J.Cattod.2016.05.034 |
0.358 |
|
| 2013 |
Teng WS, Moskaleva LV, Chen HL, Lin MC. Ab initio chemical kinetics for H + NCN: prediction of NCN heat of formation and reaction product branching via doublet and quartet surfaces. The Journal of Physical Chemistry. A. 117: 5775-84. PMID 23755876 DOI: 10.1021/Jp402903T |
0.621 |
|
| 2013 |
Zhao ZJ, Moskaleva LV, Rösch N. Ring-opening reactions of methylcyclopentane over metal catalysts, M = Pt, Rh, Ir, and Pd: A mechanistic study from first-principles calculations Acs Catalysis. 3: 196-205. DOI: 10.1021/Cs3005924 |
0.387 |
|
| 2013 |
Zhao ZJ, Moskaleva LV, Rösch N. Formation of n-hexane from methylcyclopentane via a metallacyclobutane intermediate at step sites of Pt surfaces: Mechanism from first-principles calculations Journal of Catalysis. 299: 146-149. DOI: 10.1016/J.Jcat.2012.11.033 |
0.422 |
|
| 2012 |
Aleksandrov HA, Moskaleva LV, Zhao ZJ, Basaran D, Chen ZX, Mei D, Rösch N. Ethylene conversion to ethylidyne on Pd(1 1 1) and Pt(1 1 1): A first-principles-based kinetic Monte Carlo study Journal of Catalysis. 285: 187-195. DOI: 10.1016/J.Jcat.2011.09.035 |
0.363 |
|
| 2012 |
Zhao ZJ, Moskaleva LV, Rösch N. Tuning the selectivity for ring-opening reactions of methylcyclopentane over Pt catalysts: A mechanistic study from first-principles calculations Journal of Catalysis. 285: 124-133. DOI: 10.1016/J.Jcat.2011.09.021 |
0.344 |
|
| 2012 |
Moskaleva LV, Zielasek V, Klüner T, Neyman KM, Bäumer M. CO oxidation by co-adsorbed atomic O on the Au(321) surface with Ag impurities: A mechanistic study from first-principles calculations Chemical Physics Letters. 525: 87-91. DOI: 10.1016/J.Cplett.2011.12.050 |
0.416 |
|
| 2011 |
Moskaleva LV, Röhe S, Wittstock A, Zielasek V, Klüner T, Neyman KM, Bäumer M. Silver residues as a possible key to a remarkable oxidative catalytic activity of nanoporous gold. Physical Chemistry Chemical Physics : Pccp. 13: 4529-39. PMID 21264433 DOI: 10.1039/C0Cp02372H |
0.333 |
|
| 2011 |
Aleksandrov HA, Moskaleva LV, Zhao ZJ, Basaran D, Chen ZX, Mei D, Rösch N. Conversion of unsaturated hydrocarbons: A computational study Acs National Meeting Book of Abstracts. |
0.311 |
|
| 2010 |
Schlosser F, Moskaleva LV, Kremleva A, Krüger S, Rösch N. Comparative density functional study of the complexes [UO2(CO3)3]4- and [(UO2)3(CO3)6]6- in aqueous solution. Dalton Transactions (Cambridge, England : 2003). 39: 5705-12. PMID 20498863 DOI: 10.1039/C002788J |
0.309 |
|
| 2010 |
Zhao ZJ, Moskaleva LV, Aleksandrov HA, Basaran D, Rösch N. Ethylidyne formation from ethylene over Pt(111): A mechanistic study from first-principle calculations Journal of Physical Chemistry C. 114: 12190-12201. DOI: 10.1021/Jp100612Y |
0.453 |
|
| 2010 |
Aleksandrov HA, Zhao ZJ, Basaran D, Moskaleva LV, Chen ZX, Mei D, Roesch N. Mechanistic study of ethylene conversion to ethylidyne on M(111) (M = Pd, Pt) with DFT and kinetic Monte Carlo simulations Acs National Meeting Book of Abstracts. |
0.325 |
|
| 2009 |
Bär M, Dinh PM, Moskaleva LV, Reinhard PG, Rösch N, Suraud E. Modeling of the deposition of Na Clusters on MgO(001) Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/Physrevb.80.195404 |
0.332 |
|
| 2009 |
Rösch N, Moskaleva LV, Aleksandrov HA, Basaran D, Zhao ZJ. Ethylidyne formation from ethylene over Pd(111): Alternative routes from a density functional study Journal of Physical Chemistry C. 113: 15373-15379. DOI: 10.1021/Jp905888V |
0.415 |
|
| 2009 |
Moskaleva LV, Chen ZX, Aleksandrov HA, Mohammed AB, Sun Q, Rösch N. Ethylene conversion to ethylidyne over Pd(111): Revisiting the mechanism with first-principles calculations Journal of Physical Chemistry C. 113: 2512-2520. DOI: 10.1021/Jp8082562 |
0.431 |
|
| 2008 |
Huix-Rotllant M, Deka A, Matveev AV, Bosko SI, Moskaleva LV, Rösch N. Characterization of optical spectra of interacting systems: Application to oxide-supported metal clusters International Journal of Quantum Chemistry. 108: 2978-2990. DOI: 10.1002/Qua.21853 |
0.338 |
|
| 2007 |
Neyman KM, Lim KH, Chen ZX, Moskaleva LV, Bayer A, Reindl A, Borgmann D, Denecke R, Steinrück HP, Rösch N. Microscopic models of PdZn alloy catalysts: structure and reactivity in methanol decomposition. Physical Chemistry Chemical Physics : Pccp. 9: 3470-82. PMID 17612715 DOI: 10.1039/B700548B |
0.385 |
|
| 2007 |
Bosko SI, Moskaleva LV, Matveev AV, Rösch N. 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. The Journal of Physical Chemistry. A. 111: 6870-80. PMID 17477512 DOI: 10.1021/Jp070303G |
0.37 |
|
| 2007 |
Neyman KM, Inntam C, Moskaleva LV, Rösch N. Density functional embedded cluster study of Cu(4), Ag(4) and Au(4) species interacting with oxygen vacancies on the MgO(001) surface. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 277-86. PMID 16969882 DOI: 10.1002/Chem.200600545 |
0.336 |
|
| 2007 |
Bär M, Moskaleva LV, Winkler M, Reinhard PG, Rösch N, Suraud E. Structure and optical properties of Na clusters deposited on MgO(001) European Physical Journal D. 45: 507-514. DOI: 10.1140/Epjd/E2007-00200-0 |
0.318 |
|
| 2006 |
Moskaleva LV, Matveev AV, Dengler J, Rösch N. The heat of formation of gaseous PuO(2)2+ from relativistic density functional calculations. Physical Chemistry Chemical Physics : Pccp. 8: 3767-73. PMID 16896440 DOI: 10.1039/B607292E |
0.412 |
|
| 2006 |
Lim KH, Moskaleva LV, Rösch N. Surface composition of materials used as catalysts for methanol steam reforming: a theoretical study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 1802-12. PMID 16807960 DOI: 10.1002/Cphc.200600262 |
0.418 |
|
| 2006 |
Moskaleva LV, Nasluzov VA, Rösch N. Modeling adsorption of the uranyl dication on the hydroxylated alpha-Al2O3(0001) surface in an aqueous medium. Density functional study. Langmuir : the Acs Journal of Surfaces and Colloids. 22: 2141-5. PMID 16489800 DOI: 10.1021/La052973O |
0.364 |
|
| 2006 |
García-Hernández M, Willnauer C, Krüger S, Moskaleva LV, Rösch N. 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). Inorganic Chemistry. 45: 1356-66. PMID 16441148 DOI: 10.1021/Ic051492P |
0.331 |
|
| 2006 |
Inntam C, Moskaleva LV, Yudanov IV, Neyman KM, Rösch N. Adsorption of Cu 4, Ag 4 and Au 4 particles on the regular MgO(0 0 1) surface: A density functional study using embedded cluster models Chemical Physics Letters. 417: 515-520. DOI: 10.1016/J.Cplett.2005.10.080 |
0.329 |
|
| 2006 |
Inntam C, Moskaleva LV, Neyman KM, Nasluzov VA, Rösch N. 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 Applied Physics a: Materials Science and Processing. 82: 181-189. DOI: 10.1007/S00339-005-3352-8 |
0.333 |
|
| 2005 |
Moskaleva LV, Matveev AV, Krüger S, Rösch N. The heat of formation of the uranyl dication: theoretical evaluation based on relativistic density functional calculations. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 629-34. PMID 16331710 DOI: 10.1002/Chem.200500628 |
0.439 |
|
| 2005 |
Moskaleva LV, Rösch N. Lewis base interaction with gallium hydrides: A computational study Inorganica Chimica Acta. 358: 4163-4171. DOI: 10.1016/J.Ica.2005.02.001 |
0.313 |
|
| 2004 |
Moskaleva LV, Krüger S, Spörl A, Rösch N. Role of solvation in the reduction of the uranyl dication by water: a density functional study. Inorganic Chemistry. 43: 4080-90. PMID 15206891 DOI: 10.1021/Ic035450H |
0.403 |
|
| 2004 |
Föhlisch A, Hennies F, Wurth W, Witkowski N, Nagasono M, Piancastelli MN, Moskaleva LV, Neyman KM, Rösch N. Electronic structure and screening dynamics of ethene on single-domain Si(001) from resonant inelastic x-ray scattering Physical Review B - Condensed Matter and Materials Physics. 69. DOI: 10.1103/Physrevb.69.153408 |
0.306 |
|
| 2004 |
Moskaleva LV, Nasluzov VA, Chen ZX, Rösch N. Elastic polarizable environment cluster embedding approach for water adsorption on the α-Al2O3(0001) surface. A density functional study Physical Chemistry Chemical Physics. 6: 4505-4513. DOI: 10.1039/B407082H |
0.393 |
|
| 2004 |
Rösch N, Matveev A, Nasluzov VA, Neyman KM, Moskaleva L, Krüger S. Quantum chemistry with the Douglas-Kroll-Hess approach to relativistic density functional theory: Efficient methods for molecules and materials Theoretical and Computational Chemistry. 14: 656-722. DOI: 10.1016/S1380-7323(04)80038-4 |
0.336 |
|
| 2004 |
Tokmakov IV, Moskaleva LV, Lin M. Quantum chemical/vRRKM study on the thermal decomposition of cyclopentadiene International Journal of Chemical Kinetics. 36: 139-151. DOI: 10.1002/Kin.10180 |
0.741 |
|
| 2004 |
Tokmakov IV, Moskaleva LV, Lin MC. Quantum chemical/vRRKM study on the thermal decomposition of cyclopentadiene International Journal of Chemical Kinetics. 36: 139-151. |
0.742 |
|
| 2003 |
Tokmakov IV, Moskaleva LV, Paschenko DV, Lin MC. Computational study of the HCCO + NO reaction: Ab initio MO/vRRKM calculations of the total rate constant and product branching ratios Journal of Physical Chemistry A. 107: 1066-1076. DOI: 10.1021/Jp022024T |
0.724 |
|
| 2002 |
Moskaleva L, Lin M. Computational study of the kinetics and mechanisms for the reaction of H atoms with c-C5H6 Proceedings of the Combustion Institute. 29: 1319-1327. DOI: 10.1016/S1540-7489(02)80162-6 |
0.3 |
|
| 2002 |
Moskaleva LV, Lin MC. Computational study of the kinetics and mechanisms for the reaction of H atoms with c-C5H6 Proceedings of the Combustion Institute. 29: 1319-1327. |
0.418 |
|
| 2001 |
Moskaleva LV, Lin MC. The CH + N2 Association Reaction at Low Temperatures: Ab Initio MO/VRRKM-Theory Analysis of Temperature and Pressure Effects Zeitschrift FüR Physikalische Chemie. 215. DOI: 10.1524/Zpch.2001.215.8.1043 |
0.378 |
|
| 2001 |
Moskaleva LV, Lin MC. Computational Study on the Energetics of NCN Isomers and the Kinetics of the C + N2 ⇄ N + CN Reaction Journal of Physical Chemistry A. 105: 4156-4163. DOI: 10.1021/Jp0044328 |
0.47 |
|
| 2001 |
Moskaleva LV, Lin C M. The CH + N2 association reaction at low temperatures: Ab initio MO/VRRKM-theory analysis of temperature and pressure effects Zeitschrift Fur Physikalische Chemie. 215: 1043-1054. |
0.374 |
|
| 2001 |
Moskaleva LV, Lin MC. Computational Study on the Energetics of NCN Isomers and the Kinetics of the C + N2 ⇄ N + CN Reaction Journal of Physical Chemistry A. 105: 4156-4163. |
0.375 |
|
| 2000 |
Moskaleva L, Lin M. 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 Proceedings of the Combustion Institute. 28: 2393-2401. DOI: 10.1016/S0082-0784(00)80652-9 |
0.324 |
|
| 2000 |
Moskaleva L, Xia W, Lin M. The CH+N2 reaction over the ground electronic doublet potential energy surface: a detailed transition state search Chemical Physics Letters. 331: 269-277. DOI: 10.1016/S0009-2614(00)01160-X |
0.599 |
|
| 2000 |
Moskaleva LV, Xia WS, Lin MC. The CH+N2 reaction over the ground electronic doublet potential energy surface: A detailed transition state search Chemical Physics Letters. 331: 269-277. |
0.383 |
|
| 2000 |
Moskaleva LV, Lin MC. Unimolecular Isomerization/Decomposition of Cyclopentadienyl and Related Bimolecular Reverse Process: Ab Initio MO/Statistical Theory Study Journal of Computational Chemistry. 21: 415-425. |
0.406 |
|
| 2000 |
Moskaleva LV, Lin MC. 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 Proceedings of the Combustion Institute. 28: 2393-2401. |
0.449 |
|
| 1999 |
Moskaleva LV, Madden LK, Lin MC. Unimolecular isomerization/decomposition of ortho-benzyne: ab initio MO/statistical theory study Physical Chemistry Chemical Physics. 1: 3967-3972. DOI: 10.1039/A902883H |
0.6 |
|
| 1999 |
Mebel AM, Moskaleva LV, Lin MC. Ab initio MO calculations for the reactions of NH2 with H2, H2O, NH3 and CH4: Prediction of absolute rate constants and kinetic isotope effects Journal of Molecular Structure: Theochem. 461: 223-238. DOI: 10.1016/S0166-1280(98)00423-0 |
0.525 |
|
| 1998 |
Moskaleva LV, Lin MC. Theoretical Study of the NH2+ C2H2Reaction The Journal of Physical Chemistry A. 102: 4687-4693. DOI: 10.1021/Jp980823Z |
0.63 |
|
| 1998 |
Moskaleva LV, Lin MC. Theoretical study of the NH2 + C2H2 reaction Journal of Physical Chemistry A. 102: 4687-4693. |
0.447 |
|
| 1997 |
Madden LK, Moskaleva LV, Kristyan S, Lin MC. Ab initio MO study of the unimolecular decomposition of the phenyl radical Journal of Physical Chemistry A. 101: 6790-6797. DOI: 10.1021/Jp970723D |
0.403 |
|
| 1997 |
Tokmakov IV, Hsu CC, Moskaleva LV, Lin MC. Thermal decomposition of formic acid in the gas phase: Bimolecular and H2O catalysed reactions Molecular Physics. 92: 581-586. |
0.709 |
|
| 1996 |
Moskaleva LV, Mebel AM, Lin MC. The CH3+C5H5 reaction: A potential source of benene at high temperatures Symposium (International) On Combustion. 26: 521-526. DOI: 10.1016/S0082-0784(96)80255-4 |
0.336 |
|
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