First-principles calculations of the dissolution and coalescence properties of Pt nanoparticle ORR catalysts： The effect of nanoparticle shape von Mary Clare Sison Escano

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Nitric Oxide Adsorption Effects on Metal Phthalocyanines von Nguyen, Tien Quang, Escaño, Mary Clare Sison, Kasai, Hideaki

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Computational Mechanistic Study of Borohydride Electrochemical Oxidation on Au3Ni(111) von Arevalo, Ryan Lacdao, Escaño, Mary Clare Sison, Kasai, Hideaki

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A theoretical study of the structure and stability of borohydride on 3d transition metals von Arevalo, Ryan Lacdao, Escaño, Mary Clare Sison, Gyenge, Elod, Kasai, Hideaki

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Tuning methane decomposition on stepped Ni surface: The role of subsurface atoms in catalyst design von Arevalo, Ryan Lacdao, Aspera, Susan Meñez, Escaño, Mary Clare Sison, Nakanishi, Hiroshi, Kasai, Hideaki

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Reactivity Descriptors for Borohydride Interaction with Metal Surfaces von Escaño, Mary Clare Sison, Gyenge, Elod, Arevalo, Ryan Lacdao, Kasai, Hideaki

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Crystal and electronic structure of Li15Si4 von Kubota, Yoshiyuki, Escaño, Mary Clare Sison, Nakanishi, Hiroshi, Kasai, Hideaki

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Mechanistic Insight into the Au-3d Metal Alloy-Catalyzed Borohydride Electro-Oxidation: From Electronic Properties to Thermodynamics von Arevalo, Ryan Lacdao, Escaño, Mary Clare Sison, Kasai, Hideaki

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Structure and stability of borohydride on Au(111) and Au3M(111) (M = Cr, Mn, Fe, Co, Ni) surfaces von Arevalo, Ryan Lacdao, Escaño, Mary Clare Sison, Wang, Andrew Yu-Sheng, Kasai, Hideaki

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First-principles study of structural, electronic, and optical properties of surface defects in GaAs(001) - β2(2x4) von Bacuyag, Dhonny, Escaño, Mary Clare Sison, David, Melanie, Tani, Masahiko

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Another Way of Looking at Reactivity Enhancement in Large-Area Graphene: The Role of Exchange Splitting from First-Principles Methods von Escaño, Mary Clare Sison, Nguyen, Tien Quang, Kasai, Hideaki

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Bonding of Pt/Fe overlayer and its effects on atomic oxygen chemisorption from density functional theory study von Escaño, Mary Clare Sison, Nguyen, Tien Quang, Nakanishi, Hiroshi, Kasai, Hideaki

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Adsorption of diatomic molecules on iron tape-porphyrin: A comparative study von Nguyen, Tien Quang, Escaño, Mary Clare Sison, Shimoji, Nobuaki, Nakanishi, Hiroshi, Kasai, Hideaki

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First-principles study on surface structure, thickness and composition dependence of the stability of Pt-skin/Pt3Co oxygen-reduction-reaction catalysts von ESCANO, Mary Clare Sison, KASAI, Hideaki

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Electrocatalysis of borohydride oxidation: a review of density functional theory approach combined with experimental validation von Escaño, Mary Clare Sison, Arevalo, Ryan Lacdao, Gyenge, Elod, Kasai, Hideaki

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Spin-up “pristine-like” Dirac cone in bridge-structure graphene on Ni(111) von Escaño, Mary Clare Sison, Nguyen, Tien Quang, Kasai, Hideaki

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First principles study of methane decomposition on B5 step-edge type site of Ru surface von Arevalo, Ryan Lacdao, Aspera, Susan Meñez, Sison Escaño, Mary Clare, Nakanishi, Hiroshi, Kasai, Hideaki

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Ru-Catalyzed Steam Methane Reforming: Mechanistic Study from First Principles Calculations von Arevalo, Ryan Lacdao, Aspera, Susan Meñez, Sison Escaño, Mary Clare, Nakanishi, Hiroshi, Kasai, Hideaki

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DFT+U study on the oxygen adsorption and dissociation on CeO2-supported platinum cluster von TIEN QUANG NGUYEN, SISON ESCANO, Mary Clare, NAKANISHI, Hiroshi, KASAI, Hideaki, MAEKAWA, Hiroyoshi, OSUMI, Kazuo, SATO, Kaoru

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DFT study on the adsorption of NO on iron tape-porphyrin von Nguyen, Tien Quang, Sison Escaño, Mary Clare, Shimoji, Nobuaki, Nakanishi, Hiroshi, Kasai, Hideaki

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