Reactivity descriptors for borohydride interaction with metal surfaces MCS Escano, E Gyenge, RL Arevalo, H Kasai The Journal of Physical Chemistry C 115 (40), 19883-19889, 2011 | 52 | 2011 |

NO dissociation on Cu (111) and Cu2O (111) surfaces: a density functional theory based study AAB Padama, H Kishi, RL Arevalo, JLV Moreno, H Kasai, M Taniguchi, ... Journal of Physics: Condensed Matter 24 (17), 175005, 2012 | 47 | 2012 |

Structure and stability of borohydride on Au (111) and Au 3 M (111)(M= Cr, Mn, Fe, Co, Ni) surfaces RL Arevalo, MCS Escaņo, AYS Wang, H Kasai Dalton Transactions 42 (3), 770-775, 2013 | 34 | 2013 |

Tuning methane decomposition on stepped Ni surface: The role of subsurface atoms in catalyst design RL Arevalo, SM Aspera, MCS Escaņo, H Nakanishi, H Kasai Scientific reports 7 (1), 1-8, 2017 | 29 | 2017 |

Mechanistic insight into the Au-3d metal alloy-catalyzed borohydride electro-oxidation: from electronic properties to thermodynamics RL Arevalo, MCS Escaño, H Kasai ACS Catalysis 3 (12), 3031-3040, 2013 | 21 | 2013 |

A theoretical study of the structure and stability of borohydride on 3d transition metals RL Arevalo, MCS Escaņo, E Gyenge, H Kasai Surface science 606 (23-24), 1954-1959, 2012 | 21 | 2012 |

Computational Mechanistic Study of Borohydride Electrochemical Oxidation on Au_{3}Ni(111)RL Arevalo, MCS Escaño, H Kasai The Journal of Physical Chemistry C 117 (8), 3818-3825, 2013 | 20 | 2013 |

Electrocatalysis of borohydride oxidation: a review of density functional theory approach combined with experimental validation MCS Escaņo, RL Arevalo, E Gyenge, H Kasai Journal of Physics: Condensed Matter 26 (35), 353001, 2014 | 17 | 2014 |

A theoretical study of the reactivity of Cu2O (111) surfaces: the case of NO dissociation H Kishi, AAB Padama, RL Arevalo, JLV Moreno, H Kasai, M Taniguchi, ... Journal of Physics: Condensed Matter 24 (26), 262001, 2012 | 17 | 2012 |

First principles calculations of transition metal binary alloys: Phase stability and surface effects SM Aspera, RL Arevalo, K Shimizu, R Kishida, K Kojima, NH Linh, ... Journal of Electronic Materials 46 (6), 3776-3783, 2017 | 11 | 2017 |

Pt (111)-Alloy Surfaces for Non-Activated OOH Dissociation WT Cahyanto, MC Escaņo, H Kasai, RL Arevalo e-Journal of Surface Science and Nanotechnology 9, 352-356, 2011 | 11 | 2011 |

Oxidation of NO on Pt/M (M= Pt, Co, Fe, Mn): a first-principles density functional theory study RL Arevalo, K Oka, H Nakanishi, H Kasai, H Maekawa, K Osumi, ... Catalysis Science & Technology 5 (2), 882-886, 2015 | 9 | 2015 |

First principles study of methane decomposition on B5 step-edge type site of Ru surface RL Arevalo, SM Aspera, MCS Escaņo, H Nakanishi, H Kasai Journal of Physics: Condensed Matter 29 (18), 184001, 2017 | 8 | 2017 |

Density functional theory-based First principles calculations of rhododendrol-quinone reactions: Preference to thiol binding over cyclization R Kishida, H Kasai, SM Aspera, RL Arevalo, H Nakanishi Journal of the Physical Society of Japan 86 (2), 024804, 2017 | 8 | 2017 |

Sulfation of a PdO (101) methane oxidation catalyst: mechanism revealed by first principles calculations RL Arevalo, SM Aspera, H Nakanishi Catalysis Science & Technology 9 (1), 232-240, 2019 | 7 | 2019 |

Branching Reaction in Melanogenesis: The Effect of Intramolecular Cyclization on Thiol Binding R Kishida, H Kasai, SM Aspera, RL Arevalo, H Nakanishi Journal of Electronic Materials 46 (6), 3784-3788, 2017 | 7 | 2017 |

Effects of introduction of α‐carboxylate, *N*‐methyl, and *N*‐formyl groups on intramolecular cyclization of *o*‐quinone amines: Density functional theory‐based studyR Kishida, AG Saputro, RL Arevalo, H Kasai International Journal of Quantum Chemistry 117 (23), e25445, 2017 | 6 | 2017 |

Ru-catalyzed steam methane reforming: Mechanistic study from first principles calculations RL Arevalo, SM Aspera, MC Sison Escaño, H Nakanishi, H Kasai ACS omega 2 (4), 1295-1301, 2017 | 6 | 2017 |

Adsorption of Carbohydrazide on Au (111) and Au 3 Ni (111) Surfaces RL Arevalo, SM Aspera, H Nakanishi, H Kasai, S Yamaguchi, K Asazawa Catalysis Letters 148 (4), 1073-1079, 2018 | 4 | 2018 |

Substrate dependence of Pt4 electronic properties RL Arevalo, H Kishi, AAB Padama, JLV Moreno, H Kasai Journal of Physics: Condensed Matter 25 (22), 222001, 2013 | 4 | 2013 |