Dr. Lyudmila Moskaleva University of Bremen Institute for Applied and Physical Chemistry (IAPC) P.O. Box 330 440 D-28334 Bremen Tel: +49-421-218 63187 eMail: : moskaleva@uni-bremen.de

Research interests

• Computational studies of molecular structure, properties, and reaction mechanisms
• Nanostructured materials
• Reactions on surfaces, heterogeneous catalysis, electrocatalysis
• Reaction kinetics and thermodynamics, microkinetic modelling

Education

• 08/1996 – 05/2001:
  
  Emory University, Atlanta, GA, USA:
  Ph.D. in Physical Chemistry
  Thesis ‘Computational studies of combustion systems pertinent to
  NO_x and incipient soot formation’
  Advisor: Prof. Dr. M. C. Lin

• 09/1992 – 06/1997:
  
  Higher Chemical College, Mendeleev Russian University of Chemistry and Technology, Moscow, Russia:
  Diploma, Chemistry
  Thesis ‘Theoretical investigation of fulvene formation under sooting conditions’
  Graduated with Honors

Awards and honors

• 06/2015: Best Poster Award, 15th International Congress of Quantum Chemistry, Beijing, China
• 03/2003 – 03/2004: Alexander von Humboldt Foundation Research Fellowship, Bonn, Germany
• 08/1996 – 05/2001: Emory University Fellowship
• Fall 2000: Osborn R. Quayle Award for excellence in graduate research, Emory University, Atlanta, USA
• Fall 1998: Osborn R. Quayle Award for excellence in graduate research, Emory University, Atlanta, USA
• 1995: ISSEP (International Soros Science Education Program) Scholarship

Professional experience

University of Bremen, Bremen, Germany
Senior researcher, project leader 10/2009 – present

• Understanding the catalytic performance of rare-earth oxides with first-principles calculations
• Computational studies of CO, methanol, and propylene oxidation on AuAg bimetallic surfaces
• Ring-opening reactions of methylcyclopentane over Pt, Pd, Rh, and Ir catalysts (in cooperation with Prof. Notker Rösch, TU München)

Technical University of Munich, Munich, Germany
Postdoc, Humboldt Research Fellow, 01/2002 – 12/2006

• Mechanistic study of ethylene to ethylidyne transformation on Pt(111) and Pd(111) surfaces
• Adsorption and optical properties of small metal particles on MgO surface
• Thermodynamic study of water interaction with PdZn alloy
• Modeling of water and uranium complexes adsorption on alpha-Al₂O₃ with cluster-embedding calculations in an elastic polarizable environment
• Relativistic all-electron studies of actinide complexes in the gas phase and in solution

Emory University, Atlanta, GA, USA
Postdoc, 06/2001 – 12/2001
Graduate Research Assistant, 06/1996 – 05/2001

• Theoretical study of certain reactions relevant to hydrocarbon combustion and planetary atmospheric chemistry. Ab initio and density functional MO computations. Transition state theory-based calculations of the rate constants
• Application of the variational transition state theory to barrierless reactions

Professional Service

• Grant evaluation for the funding agency German Research Foundation (DFG)
• Editorial Board Member
  • Scientific Reports (Nature Publishing Group)
    
• Article Peer Review for Scientific Journals
  • The Journal of Physical Chemistry • Chemical Physics Letters • Computational and Theoretical Chemistry • Fuel • The European Physical Journal • Applied Surface Science • Journal of Catalysis

Funding

• „Electrochemical Oxidation of Methanol on Bimetallic Gold-Based Catalysts: Quantum-Chemical Modelling“
  North-German Supercomputing Alliance (HLRN), Germany, 2015 Project: hbc00018
• “Computational modelling of methanol oxidation on nanoporous gold”
  German Research Foundation (DFG), Germany, 2015 GZ: MO 1863/4 and KL 1175/14
• “Understanding the catalytic performance of rare-earth oxides: Toward a knowledge-driven design of catalysts from first-principles calculations”
  German Research Foundation (DFG), Germany, 2014 GZ: MO 1863/3
• “Gold nanocatalysts promoted by admixtures of silver for low-temperature CO oxidation and propylene epoxidation: Mechanistic density functional studies”
  German Research Foundation (DFG), Germany, 2009 GZ: MO 1863/2

Membereships

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List of publications

A) Journal articles

¹ Moskaleva, L. V.:
Theoretical mechanistic insights into propylene epoxidation on Au-based catalysts: surface O versus OOH as oxidizing agents, Catal. Today (2016), in press. DOI: 10.1016/j.cattod.2016.05.034

² Moskaleva, L. V., Chiu, C.-c., Genest, A., Rösch, N.:
Transformations of organic molecules over metal surfaces. Insights from computational catalysis, Chem. Rec. (2016), accepted.

³ Moskaleva, L. V., Weiss, T., Klüner, T., Bäumer, M.:
Chemisorbed oxygen on the Au(321) surface alloyed with silver: A first-principles investigation, J. Phys. Chem. C (2015) 119, 9215-9226. DOI: 10.1021/jp511884k

⁴ Teng, W.-S., Moskaleva, L. V., Chen, H.-L., Lin, M. C.:
Ab initio chemical kinetics for H + NCN: Prediction of NCN heat of formation and reaction product branching via doublet and quartet surfaces, J. Phys. Chem. A (2013) 117, 5775-5784. DOI: 10.1021/jp402903t

⁵ Zhao, Z.-J.; Moskaleva, L.; 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 (2013), 3, 196-205. DOI: 10.1021/cs3005924

⁶ Zhao, Z.-J.; Moskaleva, L.; Rösch, N.:
Formation of n-hexane from methylcyclopentane via a metallacyclobutane intermediate at step sites of Pt surfaces: Mechanism from first-principles calculations, J. Catal. (2013), 299, 146-149. DOI: 10.1016/j.jcat.2012.11.033

⁷ Moskaleva, L. V., Zielasek, V., Klüner, T., Neyman, K. M., Bäumer, M.:
CO oxidation by co-adsorbed atomic O on the Au(321) surface with Ag impurities: A mechanistic study from first-principles calculations, Chem. Phys. Lett. (2012) 525-526, 87-91. DOI: 10.1016/j.cplett.2011.12.050

⁸ Aleksandrov, H. A., Moskaleva, L. V., Zhao, Z.-J., Basaran, D., Chen, Z.-X., 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, J. Catal. (2012) 285, 187-195. DOI: 10.1016/j.jcat.2011.09.035

⁹ Zhao, Z.-J., Moskaleva, L. V., Rösch, N.:
Tuning the selectivity for ring-opening reactions of methylcyclopentane over Pt catalysts: A mechanistic study from first-principles calculations, J. Catal. (2012) 285, 124-133. DOI: 10.1016/j.jcat.2011.09.021

¹⁰ Moskaleva, L. V., Röhe, S., Wittstock, A., Zielasek, V., Klüner, T., Neyman, K. M., Bäumer, M.:
Silver residues as a possible key to a remarkable oxidative catalytic activity of nanoporous gold, Phys. Chem. Chem. Phys. (2011) 13, 4529-453. DOI: 10.1039/C0CP02372H

¹¹ Zhao, Z.-J., Moskaleva, L. V., Aleksandrov, H. A., Basaran, D., Rösch, N.:
Ethylidyne Formation from Ethylene over Pt(111): A Mechanistic Study from First-Principle Calculations, J. Phys. Chem. C (2010) 114, 12190-12201. DOI: 10.1021/jp100612y

¹² Schlosser, F., Moskaleva, L. V., Kremleva, A., Krüger, S., Rösch, N.:
Comparative density functional study of the complexes [UO23]4- and [(UO2)3(CO3)6]6- in aqueous solution, Dalton Trans. (2010) 39, 5705-5712. DOI: 10.1039/c002788j

¹³ Bär, M., Dinh, P. M., Moskaleva, L. V., Reinhard, P.-G., Rösch, N., Suraud, E.:
Angular distributions of electrons emitted from free and deposited Na8 clusters, Phys. Status Solidi B (2010) 247, 1122-1131. DOI: 10.1002/pssb.200945467

¹⁴ Bär, M., Dinh, P. M., Moskaleva, L. V., Reinhard, P.-G., Rösch, N., Suraud, E.:
Modeling of the deposition of Na Clusters on MgO, Phys. Rev. B (2009) 80, 195404. DOI: 10.1103/PhysRevB.80.195404

¹⁵ Moskaleva, L. V., Aleksandrov, H. A., Basaran, D., Zhao, Z.-J., Rösch, N.:
Ethylidyne formation from ethylene over Pd(111): Alternative routes from a density functional study, J. Phys. Chem. C (2009) 113, 15373-15379. DOI: 10.1021/jp905888v

¹⁶ Moskaleva, L. V., Chen, Z.-X., Aleksandrov, H. A., Basha Mohammed, A., Sun, Q., Rösch, N.:
Ethylene conversion to ethylidyne over the Pd(111) surface: Revisiting the mechanism with first-principles calculations, J. Phys. Chem. C (2009) 113, 2512-2520. DOI: 10.1021/jp8082562

¹⁷ Huix-Rotllant, M., Deka, A., Matveev, A. V., Bosko, S. I., Moskaleva, L. V., Rösch, N.:
Characterization of optical spectra of interacting systems: Application to oxide-supported metal clusters, Int. J. Quantum Chem. (2008) 108, 2978-2990. DOI: 10.1002/qua.21853

¹⁸ Bär, M., Moskaleva, L. V., Winkler, M., Reinhard, P.-G., Rösch, N., Suraud, E.:
Structure and properties of Na clusters deposited on MgO, Eur. Phys. J. D (2007) 45, 507-514. DOI: 10.1140/epjd/e2007-00200-0

¹⁹ Neyman, K. M., Lim, K. H., Chen, Z.-X., Moskaleva, L. V., Bayer, A., Reindl, A., Borgmann, D., Denecke, R., Steinrück, H.-P., Rösch, N.:
Microscopic models of PdZn alloy catalysts: Structure and reactivity in methanol decomposition, Phys. Chem. Chem. Phys., (2007) 9, 3470-3482. DOI: 10.1039/b700548b

²⁰ Bosko, S. I., Moskaleva, L. V., Matveev, A. V., Rösch, N.:
Optical spectra of Cu, Ag, and Au monomers and dimers at regular sites and oxygen vacancies of the MgO surface. A systematic time-dependent density functional study using embedded cluster models, J. Phys. Chem. A (2007) 111, 6870-6880. DOI: 10.1021/jp070303g

²¹ Neyman, K. M., Inntam, C., Moskaleva, L. V., Rösch, N.:
Density functional embedded cluster studies of Cu4, Ag4 and Au4 species interacting with oxygen vacancies on the MgO surface, Chem. Eur. J. (2007) 13, 277-286. DOI: 10.1002/chem.200600545

²² Lim, K. H., Moskaleva, L. V., Rösch, N.:
The surface composition of the catalyst during methanol steam reforming: A thermodynamic analysis based on quantum mechanical modeling, ChemPhysChem (2006) 7, 1802-1812. DOI: 10.1002/cphc.200600262

²³ Moskaleva, L. V., Matveev, A. V., Dengler, J., Rösch, N.:
The heat of formation of gaseous PuO22+ from relativistic density functional calculations, Phys. Chem. Chem. Phys. (2006) 8, 3767-3773. DOI: 10.1039/b607292e

²⁴ Moskaleva, L. V., Matveev, A. V., Krüger, S., Rösch, N.:
The heat of formation of the uranyl dication: Theoretical evaluation based on relativistic density functional calculation. Chem. Eur. J. (2006) 12, 629-634. DOI: 10.1002/chem.200500628

²⁵ Moskaleva, L. V., Nasluzov, V. A., Rösch, N.:
Modeling adsorption of the uranyl dication on the hydroxylated -Al2O3 (0001) surface in an aqueous medium. Density functional study, Langmuir (2006) 22, 2141-2145. DOI: 10.1021/la052973o

²⁶ Garcia-Hernandez, M., Willnauer, C., Krüger, S., Moskaleva, L. V., 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+), Inorg. Chem. (2006) 45, 1356-1366. DOI: 10.1021/ic051492p

²⁷ Inntam, C., Moskaleva, L. V., Yudanov, I. V., Neyman, K. M., Rösch, N.:
Adsorption of Cu4, Ag4 and Au4 particles on the regular MgO surface: A density functional study using embedded cluster models. Chem. Phys. Lett. (2006) 417, 515-520. DOI: 10.1016/j.cplett.2005.10.080

²⁸ Inntam, C., Moskaleva, L. V., Neyman, K. M., Nasluzov, V. A., Rösch, N.:
Adsorption of dimers and trimers of Cu, Ag, and Au on regular sites and oxygen vacancies of the MgO surface: a density functional study using embedded cluster models. Appl. Phys. A (2006) 82, 181-189. DOI: 10.1007/s00339-005-3352-8

²⁹ Moskaleva, L. V., Rösch, N.:
Lewis base interaction with gallium hydrides: a computational study. Inorg. Chim. Acta (2005) 358, 4163-4171. DOI: 10.1016/j.ica.2005.02.001

fn30. Moskaleva, L. V., Nasluzov, V. A., Chen, Zh.-X., Rösch, N.:
Elastic polarizable environment cluster embedding approach for water adsorption on the -Al2O3 surface. A density functional study. Phys. Chem. Chem. Phys. (2004) 6, 4505-4513. DOI: 10.1039/b407082h

fn31. Moskaleva, L. V., Krüger, S., Spörl, A., Rösch, N.:
Role of solvation in the reduction of the uranyl dication by water: A density functional study. Inorg. Chem. (2004) 43, 4080-4090. DOI: 10.1021/ic035450h

³² Föhlisch, A., Hennies, F., Wurth, W., Witkowski, N., Nagasono, M., Piancastelli, M. N., Moskaleva, L. V. Neyman, K. M., Rösch, N.:
Electronic structure and screening dynamics of ethene on single domain Si(001) from resonant inelastic x-ray scattering. Phys. Rev. B (2004) 69, 153408. DOI: 10.1103/PhysRevB.69.153408

³³ Tokmakov, I. V., Moskaleva, L. V., Lin, M. C.:
Quantum chemical/vRRKM study on the thermal decomposition of cyclopentadiene. Int. J. Chem. Kinet. (2004) 36, 139-151. DOI: 10.1002/kin.10180

³⁴ Moskaleva, L. V., Lin, M. C.:
Computational study of the kinetics and mechanisms for the reaction of H atoms with c-C5H6. Proc. Combust. Inst. (2002) 29, 1319-1327. DOI: 10.1016/S1540-7489(02)80162-6

³⁵ Tokmakov, I. V., Moskaleva, L. V., Paschenko, D. V., Lin, M. C.:
Computational study of the HCCO+NO reaction: Ab initio MO/vRRKM calculations of the total rate constant and product branching ratios. J. Phys. Chem. A (2003) 107, 1066-1076. DOI: 10.1021/jp022024t

³⁶ Moskaleva, L. V., Lin, M. C.:
Computational study on the energetics of NCN isomers and kinetics of the N + CN = C + N2 reaction. J. Phys. Chem. A (2001) 105, 4156-4163. DOI: 10.1021/jp0044328

fn.37. Moskaleva, L. V., Lin, M. C.:
The CH + N2 association reaction at low temperatures: Ab initio MO/VRRKM-theory analysis of temperature and pressure effects. Z. Phys. Chem. (2001) 215, 1043-1054. DOI: 10.1524/zpch.2001.215.8.1043

³⁸ Moskaleva, L. V., Xia, W. S., Lin, M. C.:
The CH + N2 reaction over the ground electronic doublet potential energy surface: A detailed transition state search. Chem. Phys. Lett. (2000) 331, 269-277. DOI: 10.1016/S0009-2614(00)01160-X

³⁹ Moskaleva, L. V., Lin, M. C.:
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. Proc. Combust. Inst. (2000) 28, 2393-2401. DOI: 10.1016/S0082-0784(00)80652-9

⁴⁰ Moskaleva, L. V., Lin, M. C.: Unimolecular isomerization/decomposition of cyclopentadienyl and related bimolecular reverse process: Ab initio MO/statistical theory study. J. Comput. Chem. (2000) 21, 415-425. DOI: 10.1002/(SICI)1096-987X(20000430)21:6<415::AID-JCC1>3.0.CO;2-6

⁴¹ Moskaleva, L. V., Madden, L. K., Lin, M. C.:
Unimolecular isomerization/decomposition of ortho-benzyne: Ab initio MO/statistical theory study. Phys. Chem. Chem. Phys (1999) 1, 3967-3972. DOI: 10.1039/A902883H

⁴² Mebel, A. M., Moskaleva, L. V., Lin, M. C.:
Ab initio MO calculations for the reactions of NH2 with H2, H2O, NH3 and CH4: Prediction of absolute rate constants and kinetic isotope effects. THEOCHEM (1999) 462, 223-238. DOI: 10.1016/S0166-1280(98)00423-0

⁴³ Moskaleva, L. V., Lin, M. C.:
Theoretical study of the NH2 + C2H2 reaction. J. Phys. Chem. A (1998) 102, 4687-4693. DOI: 10.1021/jp980823z

⁴⁴ Tokmakov, I. V., Hsu, C.-C., Moskaleva, L. V., Lin, M. C.:
Thermal decomposition of formic acid in the gas phase: Bimolecular and H2O catalyzed reactions. Mol. Phys. (1997) 92, 581-586. DOI: 10.1080/002689797170329

⁴⁵ Madden, L. K., Moskaleva, L. V., Kristyan, S., Lin, M. C.:
Ab initio MO study of the unimolecular decomposition of the phenyl radical. J. Phys. Chem. A (1997) 101, 6790-6797. DOI: 10.1021/jp970723d

⁴⁶ Moskaleva, L. V., Mebel, A. M., Lin, M. C.:
The CH3 + C5H5 reaction: a potential source of benzene at high temperatures. Proc. Combust. Inst. (1996) 26, 521-526. DOI: 10.1016/S0082-0784(96)80255-4

B) Contributions to books

Kozlov, S. M., Aleksandrov, H. A., Moskaleva, L. V., Bäumer, M., Neyman, K. M.:
From static to reacting systems on transition metal surfaces, in: Comprehensive Inorganic Chemistry II, Vol. 7, Niemantsverdriet, J. W., Schlögl, R. (Eds.), Elsevier, Oxford, 2013, pp. 475-503.

Rösch, N., Matveev, A. V., Nasluzov, V. A., Neyman, K. M., Moskaleva, L., Krüger, S.:
Quantum chemistry with the Douglas-Kroll-Hess approach to relativistic density functional theory: Efficient methods for molecules and materials, in: Relativistic Electronic Structure Theory-Applications, Schwerdtfeger, P. (Ed.) Theoretical and Computational Chemistry Series, Elsevier, Amsterdam, 2004, pp. 656-722.

Mebel, A. M., Moskaleva, L. V., Lin, M. C.:
Reactions of NH2 in the gas phase, in: N-Center Radicals, Alfassi, Z. B. (Ed.), Wiley, New York, 1998, chapter 14, pp. 467-514.