Book/Chapters

2017
[1] Mary Clare Sison Escaño
Chapter 1: Borohydride electro-oxidation on metal electrodes: structure, composition and solvent effects from DFT.
Electrochemistry Volume 14. Royal Society of Chemistry, UK 2017, pages 1-22 link

2016
[1] Hideaki Kasai, Mary Clare Sison Escaño (Editors & Contributing Authors).
Book: Physics of Surface, Interface and Cluster Catalysis.
Institute of Physics, UK (~200 pages) link

[2] Mary Clare Sison Escaño, Nguyen Tien Quang, Hideaki Kasai.
Chapter 25: Fundamentals of Si and Hydrogen interaction with graphene.
Graphene Science Handbook. CRC Press, USA 2016, pages 353-370 link

2012
[1] Nguyen Tien Quang, Mary Clare Sison Escaño, Hideaki Kasai.
Chapter 6: Porphyrins: Chemistry, Properties and Applications.
Handbook of Porphyrins: Chemistry, Properties and Applications. Series: Chemical Engineering Methods and Technology. Nova Science Publishers, USA 2012, pages 229-260. link

Journals/Papers

2016-2017
[1] Ryan Arevalo, Susan Aspera, Mary Clare Sison Escaño, Hiroshi Nakanishi, Hideaki Kasai.
First-principles study of methane decomposition on B5 step-edge type site of Ru surface.
Journal of Physics: Condensed Matter 29 (2017) 184001 link

[2] Ryan Arevalo, Susan Aspera, Mary Clare Sison Escaño, Hiroshi Nakanishi, Hideaki Kasai.
Ru-catalyzed steam methane reforming: mechanistic study from first-principles calculations.
ACS Omega 2 (2017) 1295 link

[3] Mary Clare Sison Escaño, Hideaki Kasai.
Novel mechanism of spin-orientation dependence of O2 reactivity from first principles method.
Catalysis Science & Technology (Communications) 7 (2017) 1040 link

2015
[1] Mary Clare Sison Escaño, Nguyen Tien Quang, Hideaki Kasai.
Another way of looking at reactivity enhancement of large-area graphene: the role of exchange splitting from first-principles methods.
Journal of the Physical Chemistry C 119 (2015) 26636 link

[2] Joaquin Lorenzo Valmoria Moreno, Ryan Lacdao Arevalo, Mary Clare Sison Escaño, Allan Abraham Bustria Padama, Hideaki Kasai.
A Theoretical study on the adsorption of CO2 on CuO(110) surface.
Journal of the Physical Society of Japan 84 (2015) 015003. link

[3] Ryan Lacdao Arevalo, Mary Clare Sison Escaño, Hideaki Kasai.
First-principles study of nitric oxide oxidation on Pt(111) versus Pt overlayer on 3d transition metals.
Journal of Vacuum Science & Technology 33 (2015) 021402. link

2014
[1] Mary Clare Sison Escaño.
First principles calculations of the dissolution and coalescence properties of Pt nanoparticle ORR catalysts: the effect of nanoparticle shape.
Nano Research 8 (2015) 1689. link

[2] Mary Clare Sison Escaño, Ryan Lacdao Arevalo, Elod Gyenge, Hideaki Kasai.
Electrocatalysis of borohydride oxdation: a review of density functional theory approach combined with experimental validation.
Journal of Physics: Condensed Matter 26 (2014) 353001. link

[3] Mary Clare Sison Escaño, Ryan Lacdao Arevalo, Elod Gyenge, Hideaki Kasai.
First-principles study of borohydride adsorption properties on Osmium nanoparticles and surfaces:understanding facet, size effects and local sites.
Catalysis Science & Technology 1301 (2014) 1301. link

[4] Tien Quang Nguyen, Mary Clare Sison Escaño, Hiroshi Nakanishi, Hideaki Kasai, Hiroyoshi Maekawa, Kazuo Osumi, Kaoru Sato.
DFT+U Study on the oxygen adsorption and dissociation on CeO2-supported Pt4 cluster.
Applied Surface Science 288 (2014) 244. link

[5] Mary Clare Sison Escaño, Hideaki Kasai.
First-principles study on surface structure, thickness and composition dependence of the stability of Pt-skin/Pt3Co ORR catalysts.
Journal of Power Sources 247 (2014) 562. link

2013
[1] Ryan Lacdao Arevalo, Mary Clare Sison Escaño, Hideaki Kasai.
Mechanistic insight into the Au-3d metal alloy-catalyzed borohydride electro-oxidation: from electronic properties to thermodynamics.
ACS Catalysis 3 (2013) 3031. link

[2] Mary Clare Sison Escaño, Ryan Arevalo, Elod Gyenge, Hideaki Kasai.
Water co-adsorption and electric field effects on borohydride structures on Os(111) by first-principles calculations.
Journal of Alloys and Compounds 580 (2013) S6. link

[3] Ryan L. Arevalo, Mary Clare Sison Escaño, Hideaki Kasai.
Computational mechanistic study of borohydride electrochemical oxidation on Au3Ni(111).
The Journal of Physical Chemistry C 117 (2013) 3818. link

[4] Ryan L. Arevalo, Mary Clare Sison Escaño, Andrew Wang, Hideaki Kasai.
Structure and stability of borohydride on Au(111) and Au3M(111) (M = Cr, Mn, Fe, Co, Ni) surfaces.
Dalton Transactions 42 (2013) 770. link

[5] Mary Clare Sison Escaño, Nguyen Tien Quang, Hideaki Kasai.
Molecular oxygen adsorption on ferromagnetic Pt.
Chemical Physics Letters 555 (2013) 125. link

2007-2012 (selected)
[1] Ryan L. Arevalo, Mary Clare Sison Escaño, Elod Gyenge, Hideaki Kasai.
A theoretical study of structure and stability of borohydride on 3d transition metals.
Surface Science 606 (2012) 1954. link

[2] Mary Clare Sison Escaño, Elod Gyenge, Ryan Arevalo, Hideaki Kasai.
Reactivity descriptors of borohydride interaction with metal surfaces.
The Journal of Physical Chemistry C 115 (2011) 19883. link

[3] Mary Clare Sison Escaño, Nguyen Tien Quang, Hideaki Kasai.
Analysis of band gap formation in graphene by Si impurities: local bonding interaction rules.
Chemical Physics Letters 515 (2011) 85. link

[4] Yuji Kunisada, Mary Clare Sison Escaño, and Hideaki Kasai.
Surface magnetism in O2 dissociation-from basics to applications.
Journal of Physics: Condensed Matter 23 (2011) 394207. link

[5] Mary Clare Sison Escaño, Hiroshi Nakanishi, Hideaki Kasai,
Another way of looking at bonding on bimetallic surfaces: the role of spin-polarization of surface metal d-states.
Journal of Physics: Condensed Matter 41 (2009) 492201. link

[6] Mary Clare Sison Escaño, Hiroshi Nakanishi, Hideaki Kasai.
The role of ferromagnetic substrate in the reactivity of Pt/Fe overlayer: a density functional theory study.
Journal of Physical Society Japan 78 (2009) 064603. link

[7] Nguyen Tien Quang, Mary Clare Sison Escaño, Rieko Tanaka, Hiroshi Nakanishi, Hideaki Kasai.
The adsorption of NO on various metal tape-porphyrins.
Journal of Physical Society Japan 78 (2009) 014706. link

[8] Mary Clare Sison Escaño, Hiroshi Nakanishi, Hideaki Kasai.
Spin-polarized density functional theory study of reactivity of diatomic molecule on bimetallic system: the case of O2 dissociative adsorption on Pt monolayer on Fe(001).
The Journal Physical Chemistry A 113 (2009) 14302. link

[9] Mary Clare Sison Escaño, Hiroshi Nakanishi, Hideaki Kasai.
Bonding of Pt-Fe overlayer and its effects on atomic oxygen chemisorptions from density functional theory study.
Surface Science 602 (2008) 3415. link

[10] Nguyen Tien Quang, Mary Clare Sison Escaño, Nobuaki Shimoji, Hiroshi Nakanishi, Hideaki Kasai.
Adsorption of diatomic molecule on iron tape-porphyrin: a comparative study.
Physical Review B 77 (2008) 195307-7. link

[11] Yoshiyuki Kubota, Mary Clare Sison Escaño, Hiroshi Nakanishi, Hideaki Kasai.
Electronic structure of LiSi.
Journal of Alloys and Compounds 458 (2007) 151. link

[12] Yoshiyuki Kubota, Mary Clare Sison Escaño, Hiroshi Nakanishi, Hideaki Kasai.
Crystal and electronic structure of Li15Si4.
The Journal of Applied Physics 102 (2007) 053704. link

[13] Yoshiyuki Kubota, Mary Clare Sison Escaño, Eben Dy Sy, Hiroshi Nakanishi, Hideaki Kasai.
A study on the stability of O2 on oxometalloporphyrins by the first-principles calculations.
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