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

Journal papers

2023-2024
[1] Mary Clare Escaño, Tien Quang Nguyen, Masahiko Tani.
Spin-to-charge conversion origin in graphene on ferromagnetic substrate revealed: Rashba effects at Dirac point.
Solid State Communications 376 (2023) 115364(1)-(4). link

2022-2023
[1] Valynn Katrine Mag-usara, Mary Clare Escaño, Christopher E. Petoukhoff, Garik Torosyan, Laura Scheuer, Julien Madéo, Jessica Afalla, Miezel L. Talara, Joselito E. Muldera, Hideaki Kitahara, David R. Bacon, Makoto Nakajima, Keshav Dani, Evangelos Th. Papaioannou, René Beigang, and Masahiko Tani.
Optimum Excitation Wavelength and Photon Energy Threshold for Spintronic Terahertz Emission from Fe/Pt Bilayer.
iScience 25 (2022) 104615 (1)-(16). link

[2] Miezel Talara, Dmitry S. Bulgarevich, Kana Kobayashi, Hideaki Kitahara, Takashi Furuya, Mary Clare Escaño, Makoto Watanabe, and Masahiko Tani.
Impact of various spintronic antenna structures driven by a 795 pump beam to terahertz (THz) wave generation.
Applied Physics Express 15 (2022) 122002(1)~(6). link

[3] Maria Vanessa Balois-Oguchi, Norihiko Hayazawa, Satoshi Yasuda, Katsuyoshi Ikeda, Tien Quang Nguyen, Mary Clare Escaño, and Takuo Tanaka.
Probing Strain and Doping along a Graphene Wrinkle Using Tip-Enhanced Raman Spectroscopy.
Journal of Physical Chemistry C 127(12) (2023) 5982-5990. link

2021-2022
[1] Miezel Talara, Dmitry Bulgarevich, Chiyaka Tachioka, Valynn Katrine Mag-usara, Joselito Muldera, Takashi Furuya, Hideaki Kitahara, Mary Clare Escaño, Qixin Guo, Makoto Nakajima, Garik Torosyan, Rene Beigang, Makoto Watanabe, Masahiko Tani.
Efficient terahertz wave generation of diabolo-shaped Fe/Pt spintronic antennas driven by a 780-nm pump beam
Applied Physics Express 14 (2021) 042008 (1)-(6). link

[2] Maria Herminia M. Balgos, Mary Clare Escaño, Rafael B. Jaculbia, Tien Quang Nguyen, Elizabeth Ann P. Prieto, Elmer S. Estacio, Arnel A. Salvador, Armando S. Somintac, Masahiko Tani, Norihiko Hayazawa, and Yousoo Kim.
Atomically precise delineation of As antisite defect states from undoped gallium arsenide host lattice by STM/STS measurements and DFT calculations.
Physica Status Solidi B 259 (2022) 2100652 (1)-(6). link

2020-2021
[1] Mary Clare Sison Escaño, Tien Quang Nguyen.
Does GaAs bulk lattice really expand due to defects in the low concentration regime?
Solid State Communications 316-317(2020) 113918(1)-(6). link

[2] Miezel Talara, Dmitry Bulgarevich, Chiyaka Tachioka, Valynn Katrine Mag-usara, Joselito Muldera1, Takashi Furuya, Hideaki Kitahara, Mary Sison Clare Escaño, Qixin Guo, Makoto Nakajima, Garik Torosyan, Rene Beigang, Makoto Watanabe, Masahiko Tani.
Efficient terahertz wave generation of diabolo-shaped Fe/Pt spintronic antennas driven by a 780-nm pump beam.
Applied Physics Express 14 (2021) 042008 (1)-(6). link

2019-2020
[1] Mary Clare Escaño, Maria Herminia Balgos, Tien Quang Nguyen, Elizabeth Ann Prieto, Elmer Estacio, Arnel Salvador, Armando Somintac, Rafael Jaculbia, Norihiko Hayazawa, Yousoo Kim, Masahiko Tani.
True bulk As-antisite defect in GaAs(110) identified by DFT calculations and probed by STM/STS measurements.
Applied Surface Science 511 (2020) 145590(1)-(7). link

[2] Tien Quang Nguyen, Mary Clare Escaño, Kazunori Sato, Yoji Shibutani, Tamio Oguchi, Tetsuo Mohri.
Atomic and Effective Pair Interactions in FeC Alloy with Point Defects: A Cluster Expansion Study.
ISIJ International 59 (2019) 1-9. link

[3] Weitao Xu, Ming Liu, Mary Clare Escaño, Carl Redshaw, Bing Bian,Ying Fan, Zhu Taoa Xin Xiao.
Alkyl substituted 4-pyrrolidinopyridinium salts encapsulated in the cavity of cucurbit[10]uril.
New Journal of Chemistry 43 (2019) 7028-7034. link

[4] Mary Clare Escaño, Joel Asubar, Zenji Yatabe, Melanie Y. David, Mutsunori Uenuma, Hirokuni Tokuda, Yukiharu Uraoka, Masaaki Kuzuhara, Masahiko Tani.
On the presence of Ga2O sub-oxide in high-pressure water vapor annealed AlGaN surface by combined XPS and first-principles methods.
Applied Surface Science 481 (2019) 1120. link

2018-2019
[1] Mary Clare Escaño, Tien Quang Nguyen, Yu Osanai, Hideaki Kasai, Masahiko Tani.
Large-scale spin-polarized DFT calculation of electronic properties of GaAs with defects.
Materials Research Express 6 (2019) 055914. link

[2] Dhonny Bacuyag, Mary Clare Escaño, Melanie David,Masahiko Tani.
First-principles study of structural, electronic, and optical properties of surface defects in GaAs(001) - β2(2x4).
AIP Advances 8 (2018) 065012. link

2016-2018
[1] Mary Clare Sison Escaño, Hideaki Kasai, Masahiko Tani
Symmetry breaking-induced band-splitting in GaAs thin film by first-principles methods.
Journal of Vacuum Society of Japan 60 (2017) 445. link

[2] Ryan Arevalo, Susan Aspera, Mary Clare Sison Escaño, Hiroshi Nakanishi, Hideaki Kasai.
Tuning methane decomposition on stepped Ni surface: The role of subsurface atoms in catalyst design.
Scientific reports 7(2017) 1. link

[3] 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

[4] 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

[5] 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

[6] Mary Clare Sison Escaño, Nguyen Tien Quang, Hideaki Kasai.
Spin-up “pristine-like” Dirac cone in bridge-structure graphene on Ni(111).
Applied Surface Science 427 (2018) 949. 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

[4] 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

2014
[1] 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

[2] 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

[3] 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

[4] 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.