59. G. Ben-Melech Stan and M. Caspary Toroker, “On the nature of trapped states in a MoS2 two-dimensional semiconductor with sulfur vacancies”, invited paper, Molecular Physics, in press (2019).

58. N. Snir, N. Yatom, and M. Caspary Toroker, “Progress in understanding hematite electrochemistry through computational modeling”, Computational Materials Science 160, 411 (2019).

57. E. Korkus Hamal and M. Caspary Toroker, “Strain controlling catalytic efficiency of water oxidation for Ni1-xFexOOH alloy”, Foundations of Molecular Modeling and Simulations, Book chapter, Springer, in press (2019).

56. E. S. Davydova, J. Zaffran, K. Dhaka, M. Caspary Toroker, and D. R. Dekel, “Hydrogen oxidation on Ni-based electrocatalysts: the effect of metal doping”, Catalysts 8(10), 454 (2018).

55. M. Nagli and M. Caspary Toroker, “Nickel hydroxide as an exceptional deviation from the quantum size effect”, Communication, J. Chem. Phys. 149, 141103 (2018).

54. L. Enman, M. Burke Stevens, M. H. Dahan, M. Nellist, M. Caspary Toroker, S. Boettcher, “Operando X-ray Absorption Spectroscopy Shows Fe Oxidation is Concurrent with Oxygen Evolution in Cobalt-Iron (Oxy)hydroxide Electrocatalysts”, Angew. Chem. Int. Ed., in press (2018).

  • Research highlight in Nature Catalysis:

53. Y. Elbaz, D. Furman, and M. Caspary Toroker, “Hydrogen transfer through different crystal phases of nickel oxy/hydroxide”, Phys. Chem. Chem. Phys., in press (2018)

52. Liora Teitz and Maytal Caspary Toroker, “Materials with honeycomb structures for gate dielectrics in two-dimensional field effect transistors – an ab-initio study”, Ceramics International, DOI:10.1016/j.ceramint.2018.07.193 (2018).

51. Chen Hareli and Maytal Caspary Toroker, “Water oxidation catalysis for NiOOH by a Metropolis Monte Carlo algorithm”, J. Chem. Theory Comput. 14(5), 2380 (2018).

50. Daniel Peeters,  Oliver Mendoza Reyes,  Lukas Mai,  Alexander Sadlo,  Stefan Cwik,  Detlef Rogalla,  Hanno Schütz,  Hans-Werner Becker,  James Hirst,  Sönke Müller,  Dennis Friedrich,  Dariusz Mitoraj,  Michael Nagli,  Maytal Caspary Toroker,  Rainer Eichberger,  Radim Beranek  and  Anjana Devi, “CVD-grown copper tungstate thin films for solar water splitting”, J. Mater. Chem. A 6, 10206 (2018).

49. G. Ben-Melech Stan and M. Caspary Toroker, “Lateral chemical bonding in two-dimensional transition-metal dichalcogenide metal/semiconductor heterostructures”, J. Phys. Chem. C 122 (10), 5401 (2018).

48. D. Grave, N. Yatom, D. S. Ellis, M. Caspary Toroker, A. Rothschild, “The “rust” challenge: on the correlations between electronic structure, excited state dynamics, and photoelectrochemical performance of hematite photoanodes for solar water splitting”, Advanced Materials, 1706577 (2018).

47. J. Zaffran, M. Nagli, M. Shehade, and M. Caspary Toroker, “Efficient cationic agents for exfoliating two-dimensional nickel oxide sheets”, Theo. Chem. Acc. 137:3 (2018).

46. M. Nagli and M. Caspary Toroker, “The electronic structure of two-dimensional transition metal hydroxide monolayers and heterostructures”, invited paper to Solid State Ionics 314, 149 (2018).

45. J. Zaffran and M. Caspary Toroker, “Understanding the oxygen evolution reaction on a two-dimensional NiO2 catalyst”, communication, ChemElectroChem 4(11), 2764 (2017). 

44. Y. Elbaz and M. Caspary Toroker, “Dual mechanisms: Hydrogen transfer during water oxidation catalysis of pure and Fe-doped nickel oxyhydroxide”, J. Phys. Chem. C 121(31), 16819 (2017). 

43. N. Yatom, Y. Elbaz, S. Navon, and M. Caspary Toroker, “Identifying the bottleneck of water oxidation by ab initio analysis of in situ optical absorbance spectrum”, Phys. Chem. Chem. Phys. 19, 17278 (2017).

42. E. Aharon and M. Caspary Toroker, “The effect of covering Fe2O3 with Ga2O3 overlayer on water oxidation catalysis”, Catalysis Letters 147(8), 2077 (2017).

41. J. Zaffran, M. B. Stevens, C. D. M. Trang, M. Nagli, M. Shehadeh, S. W. Boettcher, and M. Caspary Toroker, “Influence of electrolyte cations on Ni(Fe)OOH catalyzed oxygen evolution reaction”, Chemistry of Materials 29 (11), 4761 (2017).

40. V. Butera and M. Caspary Toroker, “Practical cluster models for a layered beta-NiOOH material”, Materials 10(5), 480 (2017).

39. V. Fidelsky, D. Furman, Y. Khodorkovsky, Y. Elbaz, Y. Zeiri, and M. Caspary Toroker, “Electronic structure of beta-NiOOH with hydrogen vacancies and implications for energy conversion applications”, invited paper to MRS Communications, DOI:, 1-8 (2017).

38. M. H. Dahan and M. Caspary Toroker, “Water oxidation catalysis with Fe2O3 constrained at the nanoscale”, J. Phys. Chem. C, 121(11), 6120 (2017).

37. V. Fidelsky and M. Caspary Toroker, “The secret behind the success of doping nickeloxyhydroxide with iron”, Phys. Chem. Chem. Phys. 19, 7491 (2017).

36. V. Fidelsky and M. Caspary Toroker, “Enhanced water oxidation catalysis of nickel oxyhydroxide through the addition of vacancies”, J. Phys. Chem. C 120, 25405 (2016).

35. O. Neufeld, A. S. Reshef,  L. Lubomirsky, and M. Caspary Toroker, “Metal back contact interface design in photoelectrochemical devices”, J. Mater. Chem. C 4, 8989 (2016).

34. N. Yatom and M. Caspary Toroker, “Electronic structure of catalysis intermediates by the G0W0 approximation”, Catalysis Letters 146(10), 2009 (2016).

33. J. Zaffran and M. Caspary Toroker, “Benchmarking Density Functional Theory methods to model NiOOH material properties: Hubbard and van der Waals corrections vs. hybrid functionals”, J. Chem. Theo. Comp. 12(8), 3807 (2016).

32. V. Butera and M. Caspary Toroker, “Electronic properties of pure and Fe-doped beta-Ni(OH)2: New insights using density functional theory with a cluster approach”, J. Phys. Chem. C 120, 12344 (2016).

31. V. Fidelsky, V. Butera, J. Zaffran, M. Caspary Toroker, “Three fundamental questions on one of our best water oxidation catalysts: a critical perspective”, Theor. Chem. Acc., 135:162 (2016).

30. V. Fidelsky and M. Caspary Toroker, “Engineering band edge positions of nickel oxyhydroxide through facet selection”, J. Phys. Chem. C 120, 8104 (2016).

29. O. Neufeld and M. Caspary Toroker, “Play the heavy: an effective mass study for α-FeO and corundum oxides “, J. Chem. Phys. 144, 164704 (2016).

28. J. Zaffran and M. Caspary Toroker, “Designing efficient doped NiOOH catalysts for water splitting with first principles calculations”, ChemistrySelect 1(5), 911 (2016).

27. N. Yatom and M. Caspary Toroker, “Manipulating electrochemical performance through doping beyond the solubility limit”, Phys. Chem. Chem. Phys. 18, 16098 (2016).

26. J. Zaffran and M. Caspary Toroker, “Metal-oxygen bond ionicity as an efficient descriptor for doped NiOOH photocatalytic activity”, ChemPhysChem 17, 1 (2016).

25. O. Neufeld and M. Caspary Toroker, “A novel high-throughput screening approach for functional metal/oxide interfaces”, J. Chem. Theo. Comp. 12, 1572 (2016).

24. O. Neufeld, N. Yatom, and M. Caspary Toroker, “A first principles study on the role of an Al2O3 overlayer on Fe2O3 for water splitting”, ACS Catalysis 5, 7237 (2015).

23. N. Yatom and M. Caspary Toroker, “Hazardous doping for photo-electrochemical conversion: The case of Nb-doped Fe2O3 from first principles”, Invited paper for the special issue “Molecular Engineering for Electrochemical Power Sources”, Molecules 20 (11) 19900 (2015).

22. N. Yatom, O. Neufeld, and M. Caspary Toroker, “Toward settling the debate on the role of Fe2O3 surface states for water splitting”, J. Phys. Chem. C 119 (44) 24789 (2015).

21. O. Neufeld and M. Caspary Toroker, “Can we judge an oxide by its cover? The case of platinum over alpha-Fe2O3 from first principles”, Phys. Chem. Chem. Phys. 17, 24129 (2015).

20. M. Caspary Toroker and E. A. Carter, “Strategies to suppress cation vacancies in metal oxide alloys: consequences for solar energy conversion”, J. Mater. Sci. 50(17), 5715 (2015).

19. O. Neufeld and M. Caspary Toroker, “Pt-doped Fe2O3 for enhanced water splitting efficiency: a DFT+U study”, J. Phys. Chem. C 119, 5836 (2015).

18. M. Caspary Toroker, “Theoretical Insights into the Mechanism of Water Oxidation on Non-stoichiometric and Ti – doped Fe2O3(0001)”, J. Phys. Chem. C, 118, 23162 (2014).

17. N. Alidoust, M. Caspary Toroker, and E. A. Carter, “Revisiting Photoemission and Inverse Photoemission Spectra of Nickel Oxide from First Principles: Implications for Solar Energy Conversion”, J. Phys. Chem. B, 118, 7963 (2014).

16. N. Alidoust, M. Caspary Toroker, J. A. Keith and E. A. Carter, “Significant reduction in NiO band gap upon formation of LixNi1-xO alloys: Applications to solar energy conversions“, ChemSusChem 7, 195 (2014).

15. M. Caspary Toroker and E. A. Carter, “Transition metal oxide alloys as potential solar energy conversion materials“, J. Mater. Chem. A 1, 2474 (2013).

14. M. Caspary Toroker and E. A. Carter, “Hole transport in non-stoichiometric and doped wustite“, J. Phys. Chem. C 116, 17403 (2012).

13. M. Caspary Toroker, D. K. Kanan, N. Alidoust, L. Y. Isseroff, P. Liao, E. A. Carter, “First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes“, Phys. Chem. Chem. Phys. 13, 16644 (2011).

12. P. Liao, M. Caspary Toroker, E. A. Carter, “Electron transport in pure and doped hematite“, Nano Lett. 11, 1775 (2011).

11. M. Caspary Toroker, U. Peskin, “A quantum mechanical flux correlation approach to steady-state transport rates through molecular junctions“, Chem. Phys. 370, 124 (2010).

10. D. Davis, M. Caspary Toroker, S. Speiser, U. Peskin, “On the effect of nuclear bridge modes on Donor-Acceptor electronic coupling in donor-bridge-acceptor molecules”, Chem. Phys. 358, 45 (2009).

9. M. Caspary Toroker, U. Peskin. “On the relation between resonances and steady-state currents in molecular junctions”, J. Phys. B. 42, 044013 (2009).

8. R. Volkovich, M. Caspary Toroker, U. Peskin. “Site-Directed Electronic Tunneling in a Dissipative Molecular Environment”, J. Chem. Phys., 129, 034501 (2008). 

7. D. Brisker, I. Cherkes, C. Gnodtke, D. Jarukanont, S. Klaiman, W. Koch, S. Vaisman, R. Volkovich, M. Caspary Toroker, U. Peskin. “Controlled Electronic Transport through Branched Molecular Conductors“, J. Molecular Physics, 106, 281 (2008).

6. M. Caspary Toroker, U. Peskin. “Electronic Transport through Molecular  Junctions with Non-Rigid Molecule-Leads Coupling”, J. Chem. Phys. 127, 154706 (2007).

5. M. Caspary, N. Moiseyev. “Simultaneous Propagation of Different Wavepackets Driven by Lasers”, Chem. Phys. Lett. 431, 169 (2006).

4. M. Caspary, U. Peskin. “Site-Directed Electronic Tunneling Through a Vibrating Molecular Network”, J. Chem. Phys. 125, 184703 (2006).

3. M. Caspary, U. Peskin. “Site-Directed Deep Electronic Tunneling Through a Molecular Networks”, J. Chem. Phys. 123, 151101 (2005).

2. M. Caspary, L. Berman, U. Peskin, “Thermal Resonant Tunneling Rates by a generalized Flux Averaging Method“, Isr. J. Chem. 42, 237 (2002).

1. M. Caspary, L. Berman, U. Peskin, “Thermal Rate Constants for Resonance-Supporting Reaction Barriers by the Flux Averaging Method“, Chem. Phys. Lett. 369, 232 (2003).

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