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44. Knapp M, Seitsonen AP, Kim YD, Over H (2004) J Phys Chem B 108: 14392–14397
45. Over H, Seitsonen AP, Knapp M, Lundgren E, Schmid M, Varga P (2004) Chem Phys Chem
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47. Kinnunen NM, Hirvi JT, Suvanto M, Pakkanen TA (2011) J Phys Chem C 115: 19197–19202
48. Van den Bossche M, Gronbeck H (2015) J Am Chem Soc 137: 12035–12044
49. Wang CC, Siao SS, Jiang JC (2012) J Phys Chem C 116: 6367–6370
50. Pham TLM, Leggesse EG, Jiang JC (2015) Catal Sci Technol 5: 4064–4071
51. Tsuji Y, Yoshizawa K (2018) J Phys Chem C 122:15359–15381
52. Erlekam U, Paulus UA, Wang Y, Bonzel HP, Jacobi K, Ertl G (2005) Z Phys Chem 219:
891–903
53. Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77: 3865–3868
54. Hall C, Perutz RN (1996) Chem Rev 96: 3125–3146
55. Crabtree RH (1993) Angew Chem Int Ed Engl 32: 789–805
56. Hughbanks T, Hoffmann R (1983) J Am Chem Soc 105: 3528–3537
57. Hoffmann R (1988) Solids and Surfaces: A Chemist’s View of Bonding in Extended Structures.
Wiley-VCH, Weinheim
58. Mulliken RS (1955) J Chem Phys 23: 1833–1840
59. Chen M, Waghmare UV, Friend CM, Kaxiras E (1998) J Chem Phys 109: 6854–6860
60. Hoffmann R (1963) J Chem Phys 39: 1397–1412
61. YAeHMOP home page. https://yaehmop.sourceforge.net
62. Avogadro: an open-source molecular builder and visualization tool. Version 1.2.0 https://avo
gadro.cc/
63. Hanwell MD, Curtis DE, Lonie DC, Vandermeersch T, Zurek E, Hutchison GR (2012) J
Cheminform 4: 17
64. Avery P, Ludowieg H, Autschbach J, Zurek E (2018) J Chem Educ 95: 331–337
65. Albright TA, Burdett J, Whangbo MH (2013) Orbital Interactions in Chemistry, 2nd ed. Wiley,
Hoboken
66. Saillard JY, Hoffmann R (1984) J Am Chem Soc 106: 2006–2026
67. Yoshizawa K (2001) J Organomet Chem 635: 100–109
68. Henkelman G, Uberuaga BP, Jónsson H (2000) J Chem Phys 113: 9901–9904
69. Fung V, Tao F, Jiang D (2018) 20: 22909–22914
70. Tsuji Y, Hoffmann R, Miller JS (2016) Polyhedron 103: 141–149
71. Yoshizawa K, Ohta T, Yamabe T (1998) Bull Chem Soc Jpn 71: 1899–1909
133
42. Stoerzinger KA, Qiao L, Biegalski MD, Shao-Horn Y (2014) J Phys Chem Lett 5: 1636–1641
43. Rai R, Li T, Liang Z, Kim M, Asthagiri A, Weaver JF (2016) Surf Sci 652: 213–221
44. Knapp M, Seitsonen AP, Kim YD, Over H (2004) J Phys Chem B 108: 14392–14397
45. Over H, Seitsonen AP, Knapp M, Lundgren E, Schmid M, Varga P (2004) Chem Phys Chem
5: 167–174
46. Weaver JF (2013) Chem Rev 113: 4164–4215
47. Kinnunen NM, Hirvi JT, Suvanto M, Pakkanen TA (2011) J Phys Chem C 115: 19197–19202
48. Van den Bossche M, Gronbeck H (2015) J Am Chem Soc 137: 12035–12044
49. Wang CC, Siao SS, Jiang JC (2012) J Phys Chem C 116: 6367–6370
50. Pham TLM, Leggesse EG, Jiang JC (2015) Catal Sci Technol 5: 4064–4071
51. Tsuji Y, Yoshizawa K (2018) J Phys Chem C 122:15359–15381
52. Erlekam U, Paulus UA, Wang Y, Bonzel HP, Jacobi K, Ertl G (2005) Z Phys Chem 219:
891–903
53. Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77: 3865–3868
54. Hall C, Perutz RN (1996) Chem Rev 96: 3125–3146
55. Crabtree RH (1993) Angew Chem Int Ed Engl 32: 789–805
56. Hughbanks T, Hoffmann R (1983) J Am Chem Soc 105: 3528–3537
57. Hoffmann R (1988) Solids and Surfaces: A Chemist’s View of Bonding in Extended Structures.
Wiley-VCH, Weinheim
58. Mulliken RS (1955) J Chem Phys 23: 1833–1840
59. Chen M, Waghmare UV, Friend CM, Kaxiras E (1998) J Chem Phys 109: 6854–6860
60. Hoffmann R (1963) J Chem Phys 39: 1397–1412
61. YAeHMOP home page. https://yaehmop.sourceforge.net
62. Avogadro: an open-source molecular builder and visualization tool. Version 1.2.0 https://avo
gadro.cc/
63. Hanwell MD, Curtis DE, Lonie DC, Vandermeersch T, Zurek E, Hutchison GR (2012) J
Cheminform 4: 17
64. Avery P, Ludowieg H, Autschbach J, Zurek E (2018) J Chem Educ 95: 331–337
65. Albright TA, Burdett J, Whangbo MH (2013) Orbital Interactions in Chemistry, 2nd ed. Wiley,
Hoboken
66. Saillard JY, Hoffmann R (1984) J Am Chem Soc 106: 2006–2026
67. Yoshizawa K (2001) J Organomet Chem 635: 100–109
68. Henkelman G, Uberuaga BP, Jónsson H (2000) J Chem Phys 113: 9901–9904
69. Fung V, Tao F, Jiang D (2018) 20: 22909–22914
70. Tsuji Y, Hoffmann R, Miller JS (2016) Polyhedron 103: 141–149
71. Yoshizawa K, Ohta T, Yamabe T (1998) Bull Chem Soc Jpn 71: 1899–1909