47. Bavykina, Yarulina, Al Abdulghani, Gevers, Hedhili, Miao, Ramirez, Pustovarenko, Dikhtiarenko, Cadiau, Aguilar Tapia, Hazemann, Kozlov, Ould-Chikh, Cavallo, Gascon, Turning a methanation Co catalyst into an In-Co methanol producer, ACS Catal. 2019, 9, 6910

46. Liu, Liu, Wang, Kozlov, Cao, De Luna, Li, Qiu, Liu, Hu, Jia, Wang, Zhou, He, Zhong, Lan, Zhou, Wang, Li, Seifitokaldani, Dinh, Liang, Zou, Zhang, Yang, Chan, Han, Cavallo, Sham, Hwang, Sargent, Quantum-Dot-Derived Catalysts for CO2 Reduction Reaction, Joule, 2019, 3, 1703

45. Zhong, Cao, Yang, Kozlov, Huang, Tung, Cavallo, Li, Han, Electrochemical Conversion of CO2 to 2-Bromoethanol in a Membraneless Cell, ACS Energy Letters 2019, 4, 600

44. Ramirez, Ould-Chikh, Gevers, Chowdhury, Abou-Hamad, Aguilar-Tapia, Hazemann, Wehbe, Al Abdulghani, Kozlov, Cavallo, Gascon, Tandem conversion of CO2 to valuable hydrocarbons in highly concentrated potassium iron catalysts, ChemCatChem 2019, 11, 2879

43. Roiaz, Falivene, Rameshan, Cavallo, Kozlov, Rupprechter, Roughening of Copper (100) at Elevated CO Pressure: Cu Adatom and Cluster Formation Enable CO Dissociation, J. Phys. Chem. C 2019, 123, 8112


42. Suchorski, Kozlov, Bespalov, Datler, Vogel, Budinska, Neyman, Rupprechter, The role of metal-oxide interfaces for long range metal particle activation during CO oxidation, Nat. Mater. 2018, 17, 519

41. Falivene, Kozlov, Cavallo, Constructing bridges between computational tools in heterogeneous and homogeneous catalysis, ACS Catal. 2018, 6, 5637

40. Zhong, Yang, Cao, Dong, Kozlov, Falivene, Huang, Zhou, Hedhili, Lai, Huang, Han, Cavallo, Li, Efficient Electrochemical Transformation of CO2 to C2/C3 Chemicals on Benzimidazole-Functionalized Copper Surfaces, Chem. Commun. 2018, 54, 11324

39. Bootharaju, Kozlov, Cao, Shkurenko, El-Zohry, Mohammed, Eddaoudi, Bakr, Cavallo, Basset, Tailoring the crystal structure of nanoclusters unveiled high photoluminescence via ion pairing, Chem. Mater. 2018, 30, 2719


38. Bootharaju, Kozlov, Cao, Harb, Maity, Shkurenko, Parida, Hedhili, Eddaoudi, Mohammed, Bakr, Cavallo, Basset, Doping-induced anisotropic self-assembly of silver icosahedra in [Pt2Ag23Cl7(PPh3)10] nanoclusters, J. Am. Chem. Soc. 2017, 139, 1053

37. AlSabban, Falivene, Kozlov, Aguilar-Tapia, Ould-Chikh, Hazemann, Cavallo, Basset, Takanabe, In-operando elucidation of bimetallic CoNi nanoparticles during high-temperature CH4/CO2 reaction, Appl. Cat. B 2017, 213, 177

36. Bootharaju, Kozlov, Cao, Harb, Parida, Hedhili, Mohammed, Bakr, Cavallo, Basset, Direct versus ligand-exchange synthesis of [PtAg28(BDT)12(TPP)4]4- nanoclusters: effect of a single-atom dopant on the optoelectronic and chemical properties, Nanoscale 2017, 9, 9529

35. Kovacs, Kozlov, Neyman, Versatile optimization of chemical ordering in bimetallic nanoparticles, J. Phys. Chem. C 2017, 121, 10803

34. Aleksandrov, Kozlov, Vayssilov, Neyman, Approaching complexity of alkyl hydrogenation on Pd by density-functional modelling, Phys. Chem. Chem. Phys. 2017, 19, 21514

33. Wolfbeisser, Kovács, Kozlov, Föttinger, Bernardi, Klötzer, Neyman, Rupprechter, Surface composition changes of CuNi-ZrO2 during methane decomposition: An operando NAP-XPS and density functional study, Catal. Today, 2017, 283, 134

32. Neitzel, Kovács, Lykhach, Kozlov, Tsud, Skála, Vorokhta, Matolín, Neyman, Libuda, Atomic Ordering and Sn Segregation in Pt–Sn Nanoalloys Supported on CeO2 Thin Films, Top. Catal. 2017, 60, 522


31. Lykhach, Kozlov, Skála, Tovt, Stetsovych, Tsud, Dvořák, Johánek, Neitzel, Mysliveček, Fabris, Matolín, Neyman, Libuda, Counting Electrons on Supported Nanoparticles, Nat. Mater. 2016, 15, 284

30. Kozlov, Neyman, Insights from Methane Decomposition on Nanostructured Palladium, J. Catal. 2016, 337, 111

29. Kozlov, Neyman, Effects of Electron Transfer in Model Catalysts Composed of Pt Nanoparticles on CeO2(111) Surface, J. Catal., 2016, 344, 507

28. Brummel, Waidhas, Faisal, Fiala, Vorokhta, Khalakhan, Dubau, Figueroba, Kovács, Aleksandrov, Vayssilov, Kozlov, Neyman, Matolín, Libuda, Stabilization of Small Platinum Nanoparticles on Pt–CeO2 Thin Film Electrocatalysts During Methanol Oxidation, J. Phys. Chem. C 2016, 120, 19723

27. Neitzel, Kovács, Lykhach, Tsud, Kozlov, Skála, Vorokhta, Matolín, Neyman, Libuda, Steering the formation of supported Pt-Sn nanoalloys by reactive metal-oxide interaction, RSC Adv. 2016, 6, 85688

26. Vorokhta, Khalakhan, Václavů, Kovács, Kozlov, Kúš, Skála, Tsud, Lavková, Potin, Matolínová, Neyman, Matolín, Surface Composition of Magnetron Sputtered Pt-Co Thin Film Catalyst for Proton Exchange Membrane Fuel Cells, Appl. Surf. Sci. 2016, 365, 245


25. Kozlov, Kovács, Ferrando, Neyman, How to Determine Accurate Chemical Ordering in Several Nanometer Large Bimetallic Crystallites from Electronic Structure Calculations, Chem. Sci. 2015, 6, 3868

24. Kozlov, Demiroglu, Neyman, Bromley, Reduced Ceria Nanofilms from Structure Prediction, Nanoscale 2015, 7, 4361

23. Notario-Estévez, Kozlov, Viñes, Illas, Electronic-Structure-Based Material Descriptors: (In)dependence on Self-Interaction and Hartree-Fock Exchange, Chem. Commun. 2015, 51, 5602

22. Kozlov, Aleksandrov, Neyman, Energetic Stability of Absorbed H in Pd and Pt Nanoparticles in a More Realistic Environment, J. Phys. Chem. C 2015, 119, 5180

21. Kovács, Kozlov, Matolinova, Vorokhta, Matolín, Neyman, Revealing chemical ordering in Pt-Co nanoparticles using electronic structure calculations and X-ray photoelectron spectroscopy, Phys. Chem. Chem. Phys. 2015, 17, 28298


20. Aleksandrov, Kozlov, Schauermann, Vayssilov, Neyman, How absorbed hydrogen affects catalytic activity of transition metals, Angew. Chem. Int. Ed. 2014, 53, 13371

19. Sk, Kozlov, Migani, Lim, Neyman, Oxygen vacancies in self-assemblies of ceria nanoparticles, J. Mat. Chem. A 2014, 2, 18329

18. Janthon, Luo, Kozlov, Viñes, Limtrakul, Truhlar, Illas, Bulk properties of transition metals: a challenge for the design of universal density functionals, J. Chem. Theory Comput. 2014, 10, 383

17. Kozlov, Aleksandrov, Neyman, Adsorbed and subsurface absorbed hydrogen atoms on bare and MgO(100)-supported Pd and Pt nanoparticles, J. Phys. Chem. C 2014, 118, 15242

16. Kozlov, Neyman, O vacancies on steps on CeO2(111) surface, Phys. Chem. Chem. Phys. 2014, 16, 7823


15. Janthon, Kozlov, Viñes, Limtrakul, Illas, Establishing the accuracy of broadly used density functionals in describing bulk properties of transition metals, J. Chem. Theory Comput. 2013, 9, 1631

14. Kozlov, Aleksandrov, Goniakowski, Neyman, Effect of MgO(100) support on structure and properties of Pd and Pt nanoparticles with 49-155 atoms, J. Chem. Phys. (cover) 2013, 139, 084701

13. Janthon, Viñes, Kozlov, Limtrakul, Illas, Theoretical assessment of graphene-metal contacts, J. Chem. Phys. 2013, 138, 244701

12. Kozlov, Neyman, Catalysis from first principles: Towards accounting for the effects of nanostructuring, Top. Catal. 2013, 56, 867


11. Nilius, Kozlov, Jerratsch, Baron, Shao, Viñes, Shaikhutdinov, Neyman, Freund, Formation of one-dimensional electronic states along the step edges of CeO2(111), ACS Nano 2012, 6, 1126

10. Kozlov, Viñes, Nilius, Shaikhutdinov, Neyman, Absolute surface step energies: Accurate theoretical methods applied to ceria nanoislands, J. Phys. Chem. Lett. 2012, 3, 1956

9. Kozlov, Viñes, Görling, On the interaction of polycyclic aromatic compounds with graphene, Carbon 2012, 50, 2482

8. Kozlov, Viñes, Görling, Bonding mechanisms of graphene on metal surfaces, J. Phys. Chem. C 2012, 116, 7360

7. Lykhach, Johánek, Aleksandrov, Kozlov, Happel, Skála, Petkov, Tsud, Vayssilov, Prince, Neyman, Matolín, Libuda, Water chemistry on model ceria and Pt/ceria catalysts, J. Phys. Chem. C 2012, 116, 12103

6. Weilach, Kozlov, Holzapfel, Föttinger, Neyman, Rupprechter, Geometric arrangement of components in bimetallic PdZn/Pd(111) surfaces modified by CO adsorption: A combined study by density functional calculations, polarization-modulated infrared reflection absorption spectroscopy, and temperature-programmed desorption, J. Phys. Chem. C 2012, 116, 18768

5. Koch, Weser, Zhao, Viñes, Gotterbarm, Kozlov, Höfert, Ostler, Papp, Gebhardt, Steinrück, Görling, Seyller, Growth and electronic structure of nitrogen-doped graphene on Ni(111), Phys. Rev. B 2012, 86, 075401


4. Kozlov, Viñes, Görling, Band gap engineering of graphene by physisorbed adsorbates, Adv. Mater. 2011, 23, 2638

3. Zhao, Kozlov, Höfert, Gotterbarm, Lorenz, Viñes, Papp, Görling, Steinrück, Graphene on Ni(111): Coexistence of different surface structures, J. Phys. Chem. Lett. 2011, 2, 7

2. Kozlov, Cabeza, Neyman, Bonding and vibrations of CHxO and CHx species (x = 1–3) on a palladium nanoparticle representing model catalysts, Chem. Phys. Lett. 2011, 506, 92


1. Kozlov, Yudanov, Aleksandrov, Rösch, Theoretical study of carbon species on Pd(111): Competition between migration of C atoms to the subsurface interlayer and formation of Cn clusters on the surface, Phys. Chem. Chem. Phys. 2009, 11, 10955