LIST OF PUBLICATIONS

88. Li M., Zhao Z., Cheng T., Fortunelli A., Chen C.-Y., Yu R., Zhang Q., Gu L., Merinov B.V., Lin Z., Zhu E., Yu T., Jia Q., Zhang L., Salmeron M., Goddard III W.A., Huang Y., Duan X. “Ultrafine Jagged Platinum Nanowires Enable Record-High Platinum Mass Activity for Oxygen Reduction Reaction” Science 354, 1414-1419, 2016.

87. Faglioni F., Merinov B.V., Goddard W.A. “Room Temperature Lithium Phases from Density Functional Theory“ J. Phys. Chem. C 120, 27104-27108, 2016.

86. Yu T.H., Torres R., Merinov B.V., Goddard W.A. “Elucidating challenges of reactions with correlated reactant and product binding energies on an example of oxygen reduction reaction” J. Mol. Catal. 423, 449-456, 2016.

85. Liu Y., Merinov B.V., Goddard III W.A. “Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals” PNAS 113, 3735–3739, 2016.

84. Tsai H.-C, Morozov S.I., Yu T.H., Merinov B.V., Goddard III W.A. “First-Principles Modeling of Ni4M (M = Co, Fe, and Mn) Alloys as Solid Oxide Fuel Cell Anode Catalyst for Methane Reforming” J. Phys. Chem. C 120, 207−214, 2016.

83. Aryanfar A., Cheng T.,Colussi A.J.,Merinov B.V., Goddard III W.A., Hoffmann M.R. “Annealing kinetics of electrodeposited lithium dendrites” J. Chem. Phys. 143, 134701, 2015.

82. Aryanfar A., Brooks D.J., Merinov B., Goddard W.A., Colussi A.J., Hoffmann M.R. “Thermal Relaxation of Lithium Dendrites” Phys. Chem. Chem. Phys. 17, 8000-8005, 2015.

81. Tsai H.-C., Hsieh Y.-C., Yu T.H., Lee Y.-J., Wu Y.-H., Merinov B.V., Wu P.-W., Chen S.-Y., Adzic R.R., Goddard III W.A. “DFT Study of Oxygen Reduction Reaction on Os/Pt Core-Shell Catalysts Validated by Electrochemical Experiment” ACS Catal. 5, 1568-1580, 2015.

80. Merinov B.V., Mueller J.E., van Duin A.C.T., An Q., Goddard III W.A. “ReaxFF Reactive Force-Field Modeling of the Triple-Phase Boundary in a Solid Oxide Fuel Cell” J. Phys. Chem. Lett. 5, 4039−4043, 2014.

79. Tsai H.-C., Yu T.H., Sha Y., Merinov B.V., Wu P.-W., Chen S.-Y, Goddard III W.A. "“Density Functional Theory Study of Pt3M Alloy Surface Segregation with Adsorbed O/OH and Pt3Os as Catalysts for Oxygen Reduction Reaction” J. Phys. Chem. 118, 26703–26712, 2014.

78. Aryanfar A., Brooks D., Merinov B.V., Goddard III W.A., Colussi A.J., Hoffmann M.R. “Dynamics of Lithium Dendrite Growth and Inhibition: Pulse Charging Experiments and Monte Carlo Calculations” J. Phys. Chem. Lett. 5, 1721-1726, 2014.

77. Sha Y., Yu T.H., Merinov B.V., Goddard III W.A. “DFT Prediction of Oxygen Reduction Reaction on Palladium-Copper Alloy Surfaces” ACS Catal. 4, 1189-1197, 2014.

76. Hsieh Y.-C., Tsai H.-C., Lu I-T., Wu Y.-H., Yu T.H., Lee J.-F., Merinov B.V., Goddard III W.A., Wu P.-W. “Dealloyed Pt2Os nanoparticles for enhanced oxygen reduction reaction in acidic electrolytes” Applied Catalysis B: Environmental 150-151, 636-646, 2014.

75. Yu T.H., Hofmann T., Sha Y., Merinov B.V., Myers D.J., Heske C., Goddard W.A. “Finding Correlations of the Oxygen Reduction Reaction Activity of Transition Metal Catalysts with Parameters Obtained from Quantum Mechanics” J. Phys. Chem. C 117, 26598-26607, 2013.

74. Hofmann T., Yu T.H., Folse M., Weinhardt L., Bär M., Zhang Y., Merinov B.V., Myers D.J., Goddard W.A., Heske C. “Reply to Comment on “Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d-Band Energies of Metals for Catalytic Applications” J. Phys. Chem. C 117, 6916-6917, 2013.

73. Yu T.H., Liu W.G., Sha Y., Merinov B.V., Shirvanian P., Goddard III, W.A. “The Effect of Different Environments on Nafion Degradation: Quantum Mechanics Study” J. Membr. Sci. 437, 276-285, 2013.

72. Merinov B.V., Goddard W.A. “Computational modeling of structure and OH-anion diffusion in quaternary ammonium polysulfone hydroxide - polymer electrolyte for application in electrochemical devices” J. Membr. Sci. 431, 79-85, 2013.

71. Sha Y., Yu T.H., Merinov B.V., Shirvanian P., Goddard W.A. “Mechanism for Oxygen Reduction Reaction on Pt3Ni Alloy Fuel Cell Cathode” J. Phys. Chem. C 116, 21334−21342, 2012.

70. Hofmann T., Yu T.H., Folse M., Weinhardt L., Bär M., Zhang Y., Merinov B.V., Myers D.J., Goddard W.A., Heske C. “Using photoelectron spectroscopy and quantum mechanics to correlate d-band energies of metals with their catalytic activity” J. Phys. Chem., C 116, 24016-24026, 2012.

69. Sha Y., Yu T.H., Merinov B.V., Goddard W.A. “Prediction of the Dependence of the Fuel Cell Oxygen Reduction Reactions on Operating Voltage from DFT Calculations” J. Phys. Chem. C 116, 6166-6173, 2012.

68. Merinov B.V. “Proton transport mechanism and pathways in the superprotonic phase of CsHSO4 from experiment and theory” Solid State Ionics 213, 72-75, 2012.

67. Yu T.H., Sha Y., Liu W-G, Merinov B.V., Shirvanian P., Goddard III W.A. “Mechanism for Degradation of Nafion in PEM Fuel Cells from Quantum Mechanics Calculations” J. Am. Chem. Soc. 133, 19857-19863, 2011.

66. Sha Y., Yu T.H., Merinov B.V., Shirvanian P., Goddard W.A. “Oxygen Hydration Mechanism for the Oxygen Reduction Reaction at Pt and Pd Fuel Cell Catalysts” J. Phys. Chem. Lett. 2, 572-576, 2011.

65. Merinov B.V. “Discussion of unusual hydrogen atom display in solid acids” Zeit. Kristallogr. 225, 401-403, 2010.

64. Yu T.H., Sha Y., Merinov B.V., Goddard W.A. “Improved Non-Pt Alloys for the Oxygen Reduction Reaction at Fuel Cell Cathodes Predicted from Quantum Mechanics” J. Phys. Chem. C 144, 11527-11533 2010.

63. Sha Y., Yu T.H., Liu Y., Merinov B.V., Goddard W.A. “Theoretical Study of Solvent Effects on the Platinum-Catalyzed Oxygen Reduction Reaction” J. Phys. Chem. Lett. 1, 856-861, 2010.

62. Han S.S., Yu T.H., Merinov B.V., van Duin A.C.T., Yazami R., Goddard W.A. “Unraveling Structural Models of Graphite Fluorides by Density Functional Theory Calculations” Chem. Mater. 22, 2142-2154, 2010.

61. Merinov B., Goddard W. “Proton diffusion pathways and rates in Y-doped BaZrO3 solid oxide electrolyte from quantum mechanics” J. Chem. Phys. 130, 194707, 2009.

60. van Duin A.C.T., Merinov B.V. Han S.S., and Goddard W.A. “Development of the ReaxFF Reactive Force Field for the Y-doped BaZrO3 Proton Conductor” J. Phys. Chem. A 112, 11414-11422, 2008.

59. van Duin A.C.T., Merinov B.V. Jang S.S., and Goddard W.A. “The ReaxFF reactive force field for solid oxide fuel cell systems with application to oxygen ion transport in yttria-stabilized zirconia” J. Phys. Chem. A, 112, 3133-3140, 2008.

58. Heifets E., Ho J., Merinov B. “Density functional simulation of the BaZrO3(011) surface structure” Phys. Rev. B, 75, No.155431, 2007.

57. Ho J., Heifets E., Merinov B. “Ab Initio Simulation of the BaZrO3(001) Surface Structure” Surface Science, 601, 490-497, 2007.

56. Goddard W.A., van Duin A., Chenoweth K, Cheng M.-J., Pudar S, Oxgaard J, Merinov B, Jang Y.H., Persson P. “ Development of the ReaxFF Reactive Force Field for Mechanistic Studies of Catalytic Selective Oxidation Processes on BiMoOx” Topics in Catalysis, 38, 93-103 , 2006.

55. Buehler M.J., van Duin A.C.T., Jacob T., Jang Y.H., Merinov B, Goddard W.A. “Formation of water at a Pt(111) catalyst surface: a study using the ReaxFF reactive force field” in Nanoparticles and Nanostructures in Sensors and Catalysis, edited by Chuan-Jian Zhong, Nicholas A. Kotov, Wayne Daniell, Francis P. Zamborini (Mater. Res. Soc. Symp. Proc. 900E, Warrendale, PA, 2006), 0900-O03-09.

54. Goddard W.A., Merinov B., van Duin A., Jacob T., Blanco M., Molinero V., Jang S.S., Jang Y.H. “Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes” Molecular Simulation, 32, 251-268, 2006.

53. Jacob T., Merinov B.V., Goddard W.A. “Chemisorption of atomic oxygen on Pt(111) and Pt/Ni(111) surfaces” Chemical Physics Letters, 385, 374-377, 2004.

52. Baranov A.I., Merinov B.V., Ryabkin V.V., Efremova E.P. “Multiphase microstructure and peculiarities of the glass state in Cs5H3(SO4)4.xH2O crystal” Ferroelectrics, 302, 275-283, 2004.

51. Loos-Neskovic C., Ayrault S., Badillo V., Jimenez B., Garnier E., Fedoroff M., Jones D.J., Merinov B.V. “Structure of copper-pottasium hexacyanoferrate (II) and sorption mechanisms of cesium” J. Solid State Chem., 177, 1817-1828, 2004.

50. Merinov B.V., Haile S.M., Bismayer U. “Crystal structure of the “intermediate” phase of protonic conductor Rb3H(SeO4)2 Solid State Ionics, Solid State Ionics, 146, 355-365, 2002.

49. Ponomareva V.G., Merinov B.V., Dolbinina V.V. “Composite Protonic Electrolyte in the (NH4)3H(SO4)3 – SiO2 System,” Solid State Ionics, 145, 205-210, 2001.

48. Merinov B.V., Chisholm C.R.I., Boysen D.A., Haile S.M. “Proton (Deutron) Conductivity in Cs1.5Li1.5H(SO4)2 and Cs1.5Li1.5D(SO4)2 Single Crystals,” Solid State Ionics, 145, 185-189, 2001.

47. Merinov B.V., Bourenkov G., Bismayer U. “High-Temperature Superionic Phase of Mixed Proton Conductor [Rb0.57(NH4)0.43]3H(SeO4)2: Dynamic Twinning and Anomalous Display of Dynamically Disordered Hydrogen Atoms,” Physica Status Solidi, 218, 365-378, 2000.

46. Merinov B.V., Bismayer U. “Atomic Level Mechanism of Proton Transport in Alakali Metal Hydrogen Sulfate and Selenate Superionic Conductors,” Solid State Ionics, 136, 223-227,

2000.

45. Merinov B.V., Bismayer U., Synitsyn V.V., Baranov A.I. “Mixed Alkali Metal Selenate Proton Conductors: Phase Transitions and Crystal Structure of [Rb0.54(NH4)0.46]3H(SeO4)2, ” Phase Transitions, 69, 439-453, 1999.

44. Schwalowsky L., Vinichenko V.V., Baranov A., Bismayer U., Merinov B.V., Eckold G. “Proton Conductivity and Ferroelastic Instability in Triammonium Hydrogen Bisulfate: a Dielectric and Neutron Diffraction Study.” Journal of Physics: Condensed Matter, 10, 3019-3027, 1998.

43. Merinov B.V. “Localization of Hydrogen Atoms in Proton Conductors having Dynamically Disordered Hydrogen Bond Network: Effect of Anomalous Manifestation of Hydrogen Atoms on Electron Density Maps,” Crystallography Reports, 42, 982-993, 1997.

42. Sinitsyn V.V., Baranov A.I., Gurov A.F., Merinov B.V., Jones D.J., Rozière J. “Effect of Thermal Treatment on Irreversibility of Superprotonic Phase Transition Cs5H3(SO4)4 ·xH2O,” Solid State Ionics, 97, 171-175, 1997.

41. Merinov B.V., Melzer R., Lechner R., Jones D.J., Roziere J. “X-ray Diffraction Study of the Glass Transitions in Cs5H3(SO4)4 ·xH2O (x≤1),” Solid State Ionics, 97, 161-169, 1997.

40. Merinov B.V., Jones D.J., Rozière J., Mhiri T. “Mixed Alkali Metal Sulfate Proton Conductors: the Structure of Cs0.9Rb0.1HSO4 at room temperature,” Solid State Ionics, 91, 323-330, 1996.

39. Merinov B.V. “Mechanism of Proton Transport in Compounds having Dynamically Disordered Hydrogen Bond Network,” Solid State Ionics, 84, 89-96, 1996.

38. Merinov B.V., Baranov A.I., Shuvalov L.A., Schneider J., Schulz H. “Structural Study of Cs5H3(SO4)4 ·xH2O – Alkali Metal Sulfate Proton Conductor,” Solid State Ionics, 74, 53-59, 1994.

37. Merinov B.V., Baranov A.I., Shuvalov L.A., Schneider L.A., Schulz H. “Crystal Structure and Mechanism of Proton Transport in the Hexagonal Phase of Cs5H3(SeO4)4 ·H2O,” Solid State Ionics, 69, 153-161, 1994.

36. Merinov B.V., Jones D., Rozière J., Mhiri T. “Structure of Mixed Alkali Metal Sulfate Proton Conductors: Dynamically Disordered Hydrogen Bond Network in Cs1.5Li1.5H(SO4)2,” Solid State Ionics, 69, 53-58, 1994.

35. Merinov B.V., Shuvalov L.A. “Another Look at the Hydrogen Bonding in Compounds with Tetrahedral Complex Anions,” Crystallography Reports, 39, 414-421, 1994.

34. Baranov A.I., Kabanov O.A., Merinov B.V., Shuvalov L.A. “Glass-Like Dielectric Relaxation in a Cs5H3(SeO4)4 ·H2O Crystal,” Ferroelectrics, 127, 257-262, 1992.

33. Merinov B.V., Shuvalov L.A. “Structural Aspects of Protonic Conductivity,” Sov. Phys. Crystallogr., 37, 410-420, 1992.

32. Merinov B.V., Bolotina N.B., Baranov A.I., Shuvalov L.A. “Atomic Structure of Ferroelastic Phase II Cs3H(SeO4)2,” Sov. Phys. Crystallogr., 35, 1078-1081, 1991.

31. Merinov B.V., Antipin M.Y., Baranov A.I., Tregubchenko A.V., Shuvalov L.A., Struchkov Y.T. “Atomic Structure of the Superionic Phase of a (NH4)3H(SeO4)2 Crystal,” Sov. Phys. Crystallogr., 36, 872-875, 1991.

30. Merinov B.V., Baranov A.I., Shuvalov L.A. “Atomic Structure and Phase Transitions in Cs5H3(SeO4)4 ·H2O – New Crystals with High Proton Conductivity,” Sov. Phys. Crystallogr., 36, 584-590, 1991.

29. Troyanov S.I., Merinov B.V., Verin I.P., Kemnits E., Hass D. “Crystal Structure of Acid Magnesium Sulfate Mg[SO3(OH)]2[SO2(OH)2]2,” Sov. Phys. Crystallogr., 35, 852-855, 1990.

28. Saphonov A.A., Sorokina N.I., Verin I.P., Merinov B.V. “Electron Density of the Formiate Ion in the LiHCOOH2O Crystal,” Sov. Phys. Crystallogr., 35, 661-667, 1990.

27. Merinov B.V., Baranov A.I., Shuvalov L.A. “Crystal Structure and Mechanism of Protonic Conductivity of the Superionic Phase of Cs3H(SeO4)2,” Sov. Phys. Crystallogr., 35, 355-360, 1990.

26. Chidambaran S., Ganesh V., Seshasayee M., Shibanova T.A., Merinov B.V., Simonov V.I. “Crystal and Molecular Structure of bis(O-Phenylenethiourea) selenium(II) chloride dihydrate, C14H12N4S2 ·2H2O,” J. Crystallogr. and Spectroscop. Research, 19(3), 465-473, 1989.

25. Baranov A.I., Merinov B.V., Tregubchenko A.V., Khiznichenko V.P., Shuvalov L.A., Shchagina N.M. “Fast Proton Transport in Crystals with Dynamically Disordered Hydrogen Bond Networks,” Solid State Ionics, 36, 279-282, 1989.

24. Troyanov S.I., Mazo G.N., Merinov B.V., Maximov B.A., “Crystal Structure of the Complex ZrCl4 ·2DMFA, Sov. Phys. Crystallogr., 34, 235-237, 1989.

23. Merinov B.V., Baranov A.I., Bolotina N.B., Shuvalov L.A. “Crystal Structure of Cs3H(SeO4)2 (T=295K) and its Changes During Phase Transitions,” Sov. Phys. Crystallogr., 33 1387-1392, 1988.

22. Merinov B.V., Baranov A.I., Tregubchenko A.V., Shuvalov L.A. “X-Ray Study of the Phase Transitions and Domain Structure in the Cs3H(SeO4)2 Crystals,” Dolk. Acad. Nauk SSSR, 302, 1376-1379, 1988.

21. Baranov A.I., Merinov B.V., Tregubchenko A.V., Shuvalov L.A. Shchagina N.M. “Phase Transitions, Dielectric Properties and Conductivity in Cs3H(SeO4)2 and Cs3D(SeO4)2 Crystals,” Ferroelectrics, 81, 187-191, 1988.

20. Merinov B.V., Londar S.L., Zakharko Y.M. “Crystal Structure of Ca5Ga6O14,” Sov. Phys. Crystallogr., 33, 242-244, 1988.

19. Balagurov A.M., Beskrovnyi A.I., Savenko B.N., Merinov B.V., Dlouha M., Vratislav S., Jirak Z. “The Room Temperature Structure of Deuterated CsHSO4 and CsHSeO4,” Phys. Stat. Sol., (a)100, K3-K7, 1987.

75. Kujarov A.S., Merinov B.V., Suchkov B.B., Kudryavtsev V.I. “Study of Friction Affect on State of Copper-Steel Boundary Layers by X-Ray Photoelectron Spectroscopy,” Sov. J. Phys. Chem., 11, 2159-2165, 1987.

17. Londar S.L., Vasilciv V.I., Zakharko Y.M., Merinov B.V. “Luminescent Properties of Calcium Oxigallate Ca5Ga6O14 Single Crystals Doped by Manganese Ions,” Sov. J. Apply Spectroscopy, 46, 742-746, 1987

16. Genkina E.A., Muradyan L.A., Maximov B.A., Merinov B.V., Sigaryov S.E. “Crystal Structure of Li3In2(PO4)3,” Sov. Phys. Crystallogr., 32, 74-78, 1987.

15. Merinov B.V., Baranov A.I., Shuvalov L.A., Maximov B.A. “Crystal Structure of the Superionic Phase CsDSO4 and Phase Transitions in Cesium Hydro- and Deutero-sulfates (selenates),” Sov. Phys. Crystallogr., 32, 86-92, 1987.

14. Merinov B.V., Baranov A.I., Maximov B.A., Shuvalov L.A. “Crystal Structure of CsDSO4,” Sov. Phys. Crystallogr., 31, 450-454, 1986.

13. Merinov B.V., Maximov B.A., Sirota M.I. “Twinning in Na5YSi4O12 Crystals,” Sov. Phys. Crystallogr., 31, 244-247, 1986.

12. Merinov B.V., Kujarov A.S., Furmanova N.G. “Crystal Structure of Molybdenium(IV) cis-Dioxobis (Salicylal-N-Phenyliminato) C60H20O4N2Mo,” Sov. Phys. Crystallogr., 31, 93-96, 1986.

11. Merinov B.V., Maximov B.A., Demyanets L.N., Timopheyeva V.A., Belov N.V. “Structure of Synthetic Ittryum Alkaline Silicates,” Sov. Phys. Crystallogr., 28, 166-169, 1983.

10. Demyanets L.N., Melnikov O.K., Maximov B.A., Borovkov V.S., Ivanov-Shits A.K., Lobachyov A.N., Philippov V.I., Merinov B.V., Belov N.V. “Synthesis, Structural Peculiarities and Electrical Conductivity of Alkaline Rare Earth Silicates (Germanates),” Sov. Phys. Crystallogr., 26, 735-743, 1981.

9. Merinov B.V., Maximov B.A., Belov N.V. “Crystal Structure of Na3YSi2O7,” Dokl. Acad. Nauk SSSR, 260, 1128-1130, 1981.

8. Merinov B.V., Maximov B.A., Belov N.V. “Crystal Structure of Na5ScSi4O12,” Dokl. Acad. Nauk SSSR, 255, 577-582, 1980.

7. Merinov B.V., Maximov B.A., Ilyuhin V.V., Belov N.V. “Crystal Structure of 4{NaYSiO4} ·NaF,” Dokl. Acad. Nauk SSSR, 255, 348-351, 1980.

6. Maximov B.A., Kalinin V.R., Merinov B.V., Ilyuhin V.V., Belov N.V. “Crystal Structure of Rare Earth Na,Y-Metasilicate (Na3YSi3O9)4-Na12Y4Si12O36 ,” Dokl. Acad. Nauk SSSR, 252, 875-879, 1980.

5. Merinov B.V., Maximov B.A., Demyanets L.A., Belov N.V. “Crystal Structure of LiNdGeO4,” Dolk. Acad. Nauk SSSR, 250, 357-360, 1980.

4. Merinov B.V., Maximov B.A., Ilyuhin V.V., Belov N.V. “Refinement of Crystal Structure of Na,Y-ortho-silicate NaYSiO4,” Dokl. Acad., 248, 1108-1111, 1979.

3. Maximov B.A., Merinov B.V., Borovkov V.S., Ivanov-Shits A.K., Kharitonov Y.A., Belov N.V., “Structural Features of the Na5TRSi4O12 Rare-Earth Silicate Family-New Class of Solid Electrolytes,” Sov. Phys. Crystallogr., 24, 265-270, 1979.

2. Merinov B.V., Maximov B.A., Demyanets L.A., Belov N.V. “Crystal Structure of Rare-Earth Germanate Nd4GeO8,” Dokl. Acad. Nauk SSSR, 241, 353-356, 1978.

1. Merinov B.V., Maximov B.A., Kharitonov Y.A., Belov N.V. “Crystal Structure of Rare-Earth Silicate Na5LuSi4O12,” Dokl. Acad. Nauk SSSR, 240, 81-84, 1978.