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paper126.pdf

Nature Catalysis (2024)

paper120.pdf

Nature Communications (2023)

paper115.pdf

Nature Communications (2022)

paper100.pdf

Nature Materials (2021)

Peer-reviewed journal articles

2024


140. G. Heo, A. Soon, and T. Lee, in preparation

139. R. Tang, S. Lee, H. Sun, L. Wang, C.-J. Yang, W. Liang, S. Zhao, C.-L. Dong, A. Soon, and J. Huang, in preparation

138. C.-E. Shim, S. Lee, J. Kwak, I.-S. Kim,, W. Jang, D. W. Kim, A. Soon, and U. Jeong, in preparation

137. J. Kim, G. Lee, S. Lee, J.-E. Jung, J. Jang, H. Bae, S. Im, A. Soon, and K. Kim, in preparation

136. J. Won, E. Lee, S. Choi, J. Bae, H. Kim, T. Kim, S. Jeon, M. Kim, H. W. Do, D. Seo, S. Kim, Y. Cho, H. Kang, B. Kim, H. Choi, N. Nemati, C. Park, H. Moon, J. Kim, H. Lee, D. W. Davies, D. Kim, S. Kang, G. Lee, S.-H. V. Oh, B.-K. Yu, J. Kim, M. K. Cho, J.-H. Bae, S. Park, J. Kim, H.-J. Sung, M.-C. Jung, I. Chung, H. Choi, H. Choi, D. Kim, H. Baik, J.-H. Lee, H. Yang, Y. Kim, H.-G. Park, W. Lee, K. J. Chang, M. Kim, D. W. Chun, M. J. Han, A. Soon, A. Walsh, J. Cheon, C. Park, J.-Y. Kim, and W. Shim, Nat. Mater., under review

135. S. Park, K. Kim, K. Kim, A. Soon, W. Lee, J.-W. Roh, and W. Kim, under review

134. W. Hwang, S.-H. V. Oh, J. Shin, A. Soon, S.-H. Yoo, and W. Jang, under review

133. J.-H. Ko, G. Lee, W. Jang, and A. Soon, under review

132. S. Y. Yun, S. Lee, X. Jin, A. Soon, and S.-J. Hwang, Ammonolysis-driven exsolution of Ru nanoparticle embedded in conductive metal nitride matrix to boost electrocatalyst activity, Adv. Sci., under review

131. S.-H. V. Oh, A. Soon, S.-H. Yoo, and W. Jang, Small dataset machine-learning approaches to explore the design space of high-entropy alloys: Engineering ZnTe-based multicomponent alloys for the photo-splitting of water, npj Comput. Mater., under review 

130. X. Jin, T. Lee, A. Soon, and S.-J. Hwang, Vacancy-assisted transformation of MoS2 nanosheets into defective MoSx nanoclusters to regulate sodium-ion electrode functionality, Adv. Funct. Mater., under review

129. W. Hwang, K. Kim, S.-H. V. Oh, and A. Soon, Insights into enhanced antiferroelectricity in doped-niobate perovskites for high energy-storage density applications through data-informed in silico experiments, Nano Energy, under review

This article will be part of the special issue "Self-Powered and Energy-Saving Nanomaterials” for celebrating the 50th anniversary of materials research at Yonsei University

128. W. Hwang and A. Soon, Unlocking the key mechanism behind field-induced ferroelectric phase transition in sodium niobate for energy storage systems, J. Mater. Chem. C, 12, 2432 (2024) [pdf]

This article is part of the themed collection: Journal of Materials Chemistry HOT papers (2024)

127. H. Kim, G. Lee, S.-H. V. Oh, C. Stampfl, and A. Soon, Recalibrating the experimentally derived structure of the metastable surface oxide on copper via machine learning-accelerated in silico global optimization, ACS Nano 18, 4559 (2024) [pdf]

126. T. Lee and A. Soon, The rise of ab initio surface thermodynamics, Nat. Catal. (News & Views) 7, 4 (2024) [pdf_AM] View-only version (via SharedIt link) 

This version of the article has been accepted for publication, after peer review (when applicable) and is subject to Springer Nature’s AM terms of use, but is not the Version of Record and does not reflect post-acceptance improvements, or any corrections. The Version of Record is available online at: http://dx.doi.org/10.1038/s41929-023-01088-y

2023

125. M. Lee, T. Kim, W. Jang, J.-P. So, G. Jang, S. Choi, S. Kim, J. Bae, T. Kim, S. Lee, J. Moon, H.-G. Park, A. Soon, and W. Shim, Nontypical Wulff-shape silicon nanosheets with high catalytic activity, J. Am. Chem. Soc. 145, 22620 (2023) [pdf]

124. H. Son, J.-H. Lee, P. Uthirakumar,  V. Dao, A. Soon, Y. Lee, and I.-H. Lee, Platinum single-atom catalysts anchored on a heterostructure cupric oxide/copper foam for accelerating photoelectrochemical hydrogen evolution reaction, Nano Energy 117, 108904 (2023) [pdf]

123. N. H. Lam, J.-H. Ko, B. K. Choi, T. T. Ly, G. Lee, K. Jang, Y. J. Chang, A. Soon, and J. Kim, Direct characterization of intrinsic defects in monolayer ReSe2 on graphene, Nanoscale Adv. 5, 5513 (2023) [pdf]

This article is part of the themed collection: Nanoscale Advances 2023 Popular Advances collection

122. K. Kim, W. Hwang, S.-H. V. Oh, and A. Soon, Exploring anharmonic lattice dynamics and dielectric relations in niobate perovskites from first-principles self-consistent phonon calculations, npj Comput. Mater. 9, 154 (2023) [pdf] Open Access

121. S. Acharya, J. Hwang, K. Kim, J. Kim, W. Hwang, A. Soon, and W. Kim, Quasi-random distribution of distorted nanostructures enhances thermoelectric performance of high-entropy chalcopyrite, Nano Energy 112, 108493 (2023) [pdf]

News flash! 소재 구성의 준랜덤(quasi-random) 분포를 통해 열전 성능 지수 132% 증진 | 소재 분야 권위 있는 국제 학술지 ‘Nano Energy’ 게재

120. S. Cha, G. Lee, S. Lee, S. H. Ryu, Y. Sohn, G. An, C. Kang, M. Kim, K. Kim, A. Soon, and K. S. Kim, Order-disorder phase transition driven by interlayer sliding in lead iodides, Nat. Commun. 14, 1981 (2023) [pdf] Open Access

119. H. Son, J.-H. Lee, P. Uthirakumar, D. V. Dao, A. Soon, and I.-H. Lee, Facile synthesis of flexible and scalable Cu/Cu2O/CuO nanoleaves photoelectrodes with oxidation-induced self-initiated charge-transporting platform for photoelectrochemical water splitting enhancement, J. Alloys Compd. 942, 169094 (2023) [pdf]

2022

118. N. Kumar, Y. Lee, G. Lee, S. Lee, T. Lee, S.-H. Yoo, C. Stampfl, A. Soon, and W. Jang, Oxidic structures on copper-gold alloy nanofacets, Appl. Surf. Sci. 613, 155913 (2022) [pdf]

117. Z. Chen, A. Hoang, W. Hwang, D. Seo, M. Cho, Y. D. Kim, L. Yang, A. Soon, J.-H. Ahn, and H.-J. Choi, Vertical conductivity and topography in electrostrictive germanium sulfide microribbon via conductive atomic force microscopy, Nano Lett. 22, 7636 (2022) [pdf]

116. K. Kim, W. Hwang, J.-H. Lee, and A. Soon, Explicating the irreversible electric-field-assisted ferroelectric phase transition in the otherwise antiferroelectric sodium niobate for energy storage systems, J. Mater. Chem. C 10, 10500 (2022) [pdf]

This article is part of the themed collection: Journal of Materials Chemistry C HOT Papers

115. S. Lee, Y.-J. Lee, G. Lee, and A. Soon, Activated chemical bonds in nanoporous and amorphous iridium oxides favor low overpotential for oxygen evolution reaction, Nat. Commun. 13, 3171 (2022) [pdf] Open Access 

News flash! Structure-property relationships in nanoporous and amorphous iridium oxides

114. Y.-J. Tak, J. A. Kwon, D. Y. Shin, A. Soon, and D.-H. Lim, Alternative Cu3Zn catalysts for enhanced reduction of CO2 to CH4: A density functional theory-based approach, Surf. Interfaces 31, 102030 (2022) [pdf]

113. Z. Chen, W. Hwang, M. Cho, A. Hoang, M. Kim, D. Kim, D. Kim, Y. D. Kim, H. J. Kim, J.-H. Ahn, A. Soon, and H.-J. Choi, In-plane optical and electrical anisotropy in low-symmetry layered GeS microribbons, NPG Asia Mater. 14, 41 (2022) [pdf] Open Access

112. X. Jin, K.-G. Lee, T. Lee, G. Lee, S. M. Oh, A. Soon, and S.-J. Hwang, Composition-controlled ultrathin holey TiO1−xNx nanosheets as powerful hybridization matrices for highly mass-efficient electrocatalysts, Chem. Eng. J. 437, 135415 (2022) [pdf]

111. S.-H. V. Oh, W. Hwang, K. Kim, J.-H. Lee, and A. Soon, Using feature-assisted machine learning algorithms to boost polarity in lead-free multicomponent niobate alloys for high-performance ferroelectrics, Adv. Sci. 9, 2104569 (2022) [pdf] Open Access

110. X. Jin, T. Lee, W. Tamakloe, S. B. Patil, A. Soon, Y.-M. Kang, and S.-J. Hwang, In-situ defect engineering route to optimize the cationic redox activity of layered double hydroxide nanosheet via strong electronic coupling with holey substrate, Adv. Sci. 9, 2103368 (2022) [pdf] Open Access

109. T. T. Ly, Y.-J. Lee, B. K. Choi, H. Lee, H. J. Kim, G. Duvjir, N. H. Lam, K. Jang, K. Palotás, Y. J. Chang, A. Soon, and J. Kim, Direct observation of trapped charges at ReSe2 and graphene heterojunctions, Appl. Surf. Sci. 579, 152187 (2022) [pdf]

2021

108. S. Choi, H. W. Do, D. Jin, S. Kim, J. Lee, A. Soon, J. Moon, and W. Shim, Revisiting the role of the triple-phase boundary in promoting the oxygen reduction reaction in aluminum–air batteries, Adv. Funct. Mater. 31, 2101720 (2021) [pdf]

107. W. Hwang, J.-H. Lee, and A. Soon, Enhanced polarization in epitaxially strained monoclinic potassium niobate for lead-free electromechanical applications, J. Mater. Chem. C 9, 13420 (2021) [pdf]

106. W. Hwang, S.-H. Yoo, A. Soon, and W. Jang, Going beyond the equilibrium crystal shape: Re-tracing the morphological evolution in Group 5 tetradymite nanocrystals, Nanoscale 13, 15721 (2021) [pdf]

105. S.-H. Yoo, Y. Na, W. Hwang, W. Jang, and A. Soon, First-principles calculations of hetero-anionic monochalcogenide alloy nanosheets with direction-dependent properties for anisotropic optoelectronics, ACS Appl. Nano Mater. 4, 5912 (2021) [pdf]

104. Y.-J. Lee, T. T. Ly, T. Lee, K. Palotás, S. Y. Jeong, J. Kim, and A. Soon, Completing the picture of initial oxidation on copper, Appl. Surf. Sci. 562, 150148 (2021) [pdf] Open Access

103. S. J. Kim, S. Kim, J. Lee, Y. Jo, Y.-S. Seo, M. Lee, Y. Lee, C. R. Cho, J.-P. Kim, M. Cheon, J. Hwang, Y. I. Kim, Y.-H. Kim, Y.-M. Kim, A. Soon, M. Choi, W. S. Choi, S.-Y. Jeong, and Y. H. Lee, Color of copper/copper oxide, Adv. Mater. 33, 2007345 (2021) [pdf, arXiv]

This article also appears in Hot Topic: Surfaces and Interfaces

102. Y.-J. Lee, M. Han, S.-H. Yoo, and A. Soon, Tunable threshold voltage of ZnTe-based ovonic switching devices via isovalent cation-exchange, ACS Appl. Electron. Mater. 3, 1107 (2021) [pdf]

101. G. Lee, H. Lee, T. Lee, and A. Soon, Defect-mediated ab initio thermodynamics of metastable γ-MoN(001), J. Chem. Phys. 154, 064703 (2021) [pdf] This paper is part of the JCP Special Collection in Honor of Women in Chemical Physics and Physical Chemistry, in honor of Professor Catherine Stampfl.

This paper is dedicated to Professor Catherine Stampfl FAA (School of Physics, the University of Sydney, Australia) for her pioneering work on the theory of hetero-interfaces and surfaces, particularly in the areas of adsorption on metal surfaces, chemical reactions at surfaces, oxidation/corrosion of metal surfaces, and surface phase transitions.

100. S. Veerapandian, W. Jang, J. B. Seol, H. Wang, M. Kong, K. Thiyagarajan, J. Kwak, G. Park, G. Lee, W. Suh, I. You, M. E. Kılıç, A. Giri, L. Beccai, A. Soon, and U. Jeong, Hydrogen-doped viscoplastic liquid metal microparticles for stretchable printed metal lines, Nat. Mater. 20, 533 (2021) [pdf] View-only version (via SharedIt link)

This version of the article has been accepted for publication, after peer review (when applicable) and is subject to Springer Nature’s AM terms of use, but is not the Version of Record and does not reflect post-acceptance improvements, or any corrections. The Version of Record is available online at: https://doi.org/10.1038/s41563-020-00863-7

News flash! Liquid metal ink liberates form

2020

99. J.-H. Park, A. Soon, and J.-H. Lee, A computational survey of metal-free polyimide-based photocatalysts within the single-stranded polymer model, Mol. Catal. 497, 111184 (2020) [pdf]

98. G. Lee, Y.-J. Lee, K. Palotás, T. Lee, and A. Soon, Atomic structure and work function modulations in two-dimensional ultrathin CuI films on Cu(111) from first principles, J. Phys. Chem. C 124, 16362 (2020) [pdf]

97. S. Sim, S. Lee, J. Moon, C. In, J. Lee, M. Noh, J. Kim, W. Jang, S. Cha, S.-Y. Seo, S. Oh, D. Kim, A. Soon, M.-H. Jo, and H. Choi, Picosecond competing dynamics of apparent semiconducting-metallic phase transition in the topological insulator Bi2Se3, ACS Photonics 7, 759 (2020) [pdf]

96. S.-K. Oh, M. E. Kılıç, J.-B. Seol, J.-S. Hong, A. Soon, and Y.-K. Lee, The mechanism of dynamic strain aging for type A serrations in tensile flow curves of Fe-18Mn-0.55C (wt.%) twinning-induced plasticity steel, Acta Mater. 188, 366 (2020) [pdf]

2019

95. I. Elias, A. Soon, J. Huang, B. S. Haynes, and A. Montoya, Atomic order, electronic structure and thermodynamic stability of nickel aluminate, Phys. Chem. Chem. Phys. 21, 25952 (2019) [pdf] Featured inside front cover

94. J. Lee, H. Kim, T. Lee, W. Jang, K. H. Lee, and A. Soon, Revisiting polytypism in hexagonal ternary sulfide ZnIn2S4 for photocatalytic hydrogen production within the Z-scheme, Chem. Mater. 31, 9148 (2019) [pdf]

93. H. J. Choi, W. Jang, A. Soon, and Y. S. Cho, Stretching-driven crystal anisotropy and optical modulations of flexible wide bandgap inorganic thin films, ACS Appl. Mater. Interfaces 11, 41516 (2019) [pdf]

92. G. Duvjir, B. K. Choi, T. T. Ly, N. H. Lam, S.-H. Chun, K. Jang, A. Soon, Y. J. Chang, and J. Kim, Novel polymorphic phase of two-dimensional VSe2: The 1T' structure and its lattice dynamics, Nanoscale 11, 20096 (2019) [pdf]

91. L. Calderon, A. Montoya, A. Soon, and C. Stampfl, Non-dissociative adsorption of glycerol on the (111) surface of Ni and Pt-based metallic systems: Hints on reforming activity from d-band center, Mol. Catal. 474, 110412 (2019) [pdf]

90. Y.-J. Lee, T. Lee, and A. Soon, Phase stability diagrams of Group 6 Magnéli oxides and their implications for photon-assisted applications, Chem. Mater. 31, 4282 (2019) [pdf]

89. T. T. Ly, T. Lee, S. Kim, Y.-J. Lee, G. Duvjir, K. Jang, K. Palotás, S.-Y. Jeong, A. Soon, and J. Kim, Growing ultrathin Cu2O films on highly crystalline Cu(111): A closer inspection from microscopy and theory, J. Phys. Chem. C 123, 12716 (2019) [pdf]

88. T. Lee, Y.-J. Lee, K. Palotás, G. Lee, C. Stampfl, and A. Soon, Polymorphic expressions of ultrathin oxidic layers of Mo on Au(111), Nanoscale 11, 6023 (2019) [pdf]

87. D. Jin, S. Choi, W. Jang, A. Soon, J. Kim, H. Moon, W. Lee, Y. Lee, S. Son, Y. C. Park, H. J. Chang, G. Li, K. Jung, and W. Shim, Bismuth islands for low temperature sodium-beta alumina batteries, ACS Appl. Mater. Interfaces 11, 2917 (2019) [pdf]

2018

86. S. M. Lee, W. Jang, B. C. Mohanty, J. W. Jang, D. B. Kim, J. Yoo, Y. Yi, A. Soon, and Y. S. Cho, Experimental demonstration of in situ stress-driven optical modulations in flexible semiconducting thin films with enhanced photo-detecting capability, Chem. Mater. 30, 7776 (2018) [pdf]

85. M. E. Kilic and A. Soon, Understanding the enhancement of ionic transport in heterogeneously-doped zirconia by heterointerface engineering, J. Phys. Chem. C 122, 22374 (2018) [pdf]

84. H. J. Choi, W. Jang, B. C. Mohanty, Y. S. Jung, A. Soon, and Y. S. Cho, Origin of prestress-driven optical modulations of flexible ZnO thin films processed in stretching mode, J. Phys. Chem. Lett. 9, 5934 (2018) [pdf]

83. Y. Lee, T. Lee, and A. Soon, Polytypism in hexagonal tungsten trioxide: Insights from ab initio molecular dynamics simulations, J. Phys. Chem. C 122, 21644 (2018) [pdf]

82. R. Cheula, A. Soon, and M. Maestri, Prediction of morphological changes of catalyst materials under reaction conditions by combined ab initio thermodynamics and microkinetic modelling, Catal. Sci. Technol. 8, 3493 (2018) [pdf] Featured inside front cover

81. J. Kim, H. Kim, M. E. Kilic, C. Gayner, R. Koltun, H. Park, A. Soon, J. E. Bowers, C. Palmstrom, and W. Kim, Effect of phonon confinement on the thermal conductivity of In0.53Ga0.47As nanofilms, J. Appl. Phys. 123, 245103 (2018) [pdf]

80. Y.-J. Lee, T. Lee, and A. Soon, Over-stoichiometry in heavy metal oxides: The case of iono-covalent tantalum trioxides, Inorg. Chem. 57, 6057 (2018) [pdf]

79. D.-H. Jung, J.-H. Lee, M. E. Kilic, and A. Soon, Anisotropic vacancy-mediated phonon mode softening in Sm and Gd doped ceria, Phys. Chem. Chem. Phys. 20, 10048 (2018) [pdf]

78. A. Giri, H. Yang, W. Jang, J. Kwak, K. Thiyagarajan, M. Pal, D. Lee, R. Singh, C. Kim, K. Cho, A. Soon, and U. Jeong, Synthesis of atomically thin transition metal ditelluride films by rapid chemical transformation in solution phase, Chem. Mater. 30, 2463 (2018) [pdf]

77. W. Jang, J. Yun, T. Lee, Y. Lee, and A. Soon, Disentangling the effects of inter- and intra-octahedral distortions on the electronic structure in binary metal trioxides, J. Phys. Chem. C 122, 3558 (2018) [pdf]

76. C. In, S. Sim, B. Kim, H. Bae, H. Jung, W. Jang, M. Son, J. Moon, M. Salehi, A. Soon, M.-H. Ham, H. Lee, S. Oh, D. Kim, and H. Choi, Control over electron-phonon interaction by Dirac plasmon engineering in the topological insulator Bi2Se3, Nano Lett. 18, 734 (2018) [pdf]

75. Y.-J. Tak, S. Yang, H. Lee, D.-H. Lim, and A. Soon, Examining the rudimentary steps of the oxygen reduction reaction on single-atomic Pt using Ti-based non-oxide supports, J. Ind. Eng. Chem. 58, 208 (2018) [pdf]

2017

74. W. Jang, J. Lee, C. In, H. Choi, and A. Soon, Designing two-dimensional Dirac heterointerfaces of few-layer graphene and tetradymite-type Sb2Te3 for thermoelectric applications, ACS Appl. Mater. Interfaces 9, 42050 (2017) [pdf]

73. J.-H. Lee, J. Yun, T. Lee, and A. Soon, Ab initio surface phase diagram of Sn/Cu(001): Reconciling experiments with theory, Phys. Rev. Applied 8, 034010 (2017) [pdf]

72. K. Kang, W. Jang, and A. Soon, Assembling phosphorene flexagons for 2D electron-density-guided nanopatterning and nanofabrication, Nanoscale 9, 10465 (2017) [pdf]

71. A. Giri, H. Yang, K. Thiyagarajan, W. Jang, J.-M. Myoung, R. Singh, A. Soon, K. Cho, and U. Jeong, One-step solution phase growth of transition metal dichalcogenide thin films directly on solid substrates, Adv. Mater. 29, 1700291 (2017) [pdf]

70. C.-E. Kim, S.-H. Yoo, D. F. Bahr, C. Stampfl, and A. Soon, Uncovering the thermo-kinetic origins of phase ordering in mixed-valence antimony tetroxide by first-principles modeling, Inorg. Chem. 56, 6545 (2017) [pdf]

69. Y.-K. Jung, J.-H. Lee, A. Walsh, and A. Soon, Influence of Rb/Cs cation-exchange on inorganic Sn halide perovskites: From chemical structure to physical properties, Chem. Mater. 29, 3181 (2017) [pdf]

68. G. Park, J. Lee, S. Moon, H. Yang, A. Giri, J. Kwak, Y.-K. Jung, A. Soon, and U. Jeong, Eventual chemical transformation of metals and chalcogens into metal chalcogenide (M2X3) nanoplates through surface nucleation-detachment-reorganization mechanism, Chem. Mater. 29, 3219 (2017) [pdf]

67. J. Yun, W. Jang, T. Lee, Y. Lee, and A. Soon, Aligning the band structures of polymorphic molybdenum oxides and organic emitters in light-emitting diodes, Phys. Rev. Applied 7, 024025 (2017) [pdf]

66. T. Lee, Y. Lee, S. Piccinin, and A. Soon, Ab initio thermodynamics of surface oxide structures under controlled growth conditions, J. Phys. Chem. C 121, 2228 (2017) [pdf]

65. S. Yang, Y.-J. Tak, J. Kim, A. Soon, and H. Lee, Support effect in single-atom platinum catalyst for electrochemical oxygen reduction, ACS Catal. 7, 1301 (2017) [pdf]

64. J. Y. Lee, J.-H. Lee, M. J. Kim, J. K. Dash, C. H. Lee, R. Joshi, A. Soon, and G. H. Lee, Direct observation of grain boundaries in chemical vapor deposited graphene, Carbon 115, 147 (2017) [pdf]

63. D. Lee, J. Tan, K. H. Chae, B. Jeong, A. Soon, S.-J. Ahn, J. Kim, and J. Moon, Chemically driven enhancement of oxygen reduction electrocatalysis in supported perovskite oxides, J. Phys. Chem. Lett. 8, 235 (2017) [pdf]

2016

62. J. M. Skelton, L. A. Burton, S. C. Parker, A. Walsh, C.-E. Kim, A. Soon, J. Buckeridge, A. A. Sokol, C. R. A. Catlow, A. Togo, and I. Tanaka, Anharmonicity in the high-temperature Cmcm phase of SnSe: Soft modes and three-phonon interactions, Phys. Rev. Lett. 117, 075502 (2016) [pdf, arXiv]

61. J.-H. Park, J.-H. Lee, and A. Soon, Organics on oxidic metal surfaces: A first-principles DFT study of PMDA and ODA fragments on the pristine and mildly oxidized surfaces of Cu(111), Phys. Chem. Chem. Phys. 18, 21893 (2016) [pdf]

60. W. Jang, K. Kang, and A. Soon, Acute mechano-electronic responses in twisted phosphorene nanoribbons, Nanoscale 8, 14778 (2016) [pdf]

59. T. Lee, Y. Lee, W. Jang, and A. Soon, Understanding the advantage of hexagonal WO3 as an efficient photoanode for solar water splitting: A first-principles perspective, J. Mater. Chem. A 4, 11498 (2016) [pdf]

58. Y. Lee, T. Lee, W. Jang, and A. Soon, Unraveling the intercalation chemistry of hexagonal tungsten bronze and its optical responses, Chem. Mater. 28, 4528 (2016) [pdf]

57. J.-H. Lee, J.-H. Park, and A. Soon, Assessing the influence of van der Waals corrected exchange-correlation functionals on the anisotropic mechanical properties of coinage metals, Phys. Rev. B 94, 024108 (2016) [pdf]

56. T. Lee, Y. Lee, K. Kang, and A. Soon, In search of non-conventional surface oxidic motifs of Cu on Au(111), Phys. Chem. Chem. Phys. 18, 7349 (2016) [pdf]

55. S. Yang, J. Kim, Y.-J. Tak, A. Soon, and H. Lee, Single-atom catalyst of platinum supported on titanium nitride for selective electrochemical reactions, Angew. Chem. Int. Ed. 55, 2058 (2016) [pdf] Selected as hot paper

54. S.-H. Yoo, J.-H. Lee, Y.-K. Jung, and A. Soon, Exploring stereographic surface energy maps of cubic metals via an effective pair-potential approach, Phys. Rev. B 93, 035434 (2016) [pdf]

53. C.-E. Kim, A. Soon, and C. Stampfl, Unraveling the origins of conduction band valley degeneracies in Mg2Si1-xSnx thermoelectrics, Phys. Chem. Chem. Phys. 18, 939 (2016) [pdf, arXiv]

2015

52. K. R. Lim, C.-E. Kim, Y. S. Yun, W. T. Kim, A. Soon, and D.-H. Kim, Remarkably stable amorphous metal oxide grown on Zr-Cu-Be metallic glass, Sci. Rep. 5, 18196 (2015) [pdf] Open Access

51. H. Yang, C.-E. Kim, A. Giri, A. Soon, and U. Jeong, Synthesis of surfactant-free SnS nanoplates in aqueous solution, RSC Adv. 5, 94796 (2015) [pdf]

50. W. Jang, K. Kang, and A. Soon, Remarkably low-energy one-dimensional fault line defects in single-layered phosphorene, Nanoscale 7, 19073 (2015) [pdf, arXiv]

49. C.-E. Kim, J. M. Skelton, A. Walsh, and A. Soon, Solid-state chemistry of glassy antimony oxides, J. Mater. Chem. C 3, 11349 (2015) [pdf, arXiv]

48. J. Kwak, C.-E. Kim, Y. Min, J.-H. Lee, A. Soon, and U. Jeong, Effect of Se doping on the growth of Te nanorods, CrystEngComm 17, 5734 (2015) [pdf]

47. Y.-J. Tak, W. Jang, N. A. Richter, and A. Soon, A rational computational study of surface defect-mediated stabilization of low-dimensional Pt nanostructures on TiN(100), Phys. Chem. Chem. Phys. 17, 9680 (2015) [pdf, Erratum]

46. S. Yang, D. Y. Chung, Y.-J. Tak, J. Kim, H. Han, J.-S. Yu, A. Soon, Y.-E. Sung, and H. Lee, Electronic structure modification of platinum on titanium nitride resulting in enhanced catalytic activity and durability for oxygen reduction and formic acid oxidation, Appl. Catal. B: Environ. 174, 35 (2015) [pdf]

45. C.-E. Kim, Y.-J. Tak, K. T. Butler, A. Walsh, and A. Soon, Lattice-mismatched heteroepitaxy of IV-VI thin films on PbTe(001): An ab initio study, Phys. Rev. B 91, 085307 (2015) [pdf]

44. C.-E. Kim, D.-H. Lim, J. H. Jang, H. J. Kim, S. P. Yoon, J.-H Han, S. W. Nam, S.-A. Hong, A. Soon, and H. C. Ham, Effect of gold subsurface layer on the surface activity and segregation in Pt/Au/Pt3M (where M = 3d transition metals) alloy catalyst from first-principles, J. Chem. Phys. 142, 034707 (2015) [pdf]

43. Y. Kwon, A. Soon, H. Han, and H. Lee, Shape effect of cuprous oxide particles on stability in water and photocatalytic water-splitting, J. Mater. Chem. A 3, 156 (2015) [pdf]

2014

42. N. A. Richter, C.-E. Kim, C. Stampfl, and A. Soon, Revisiting the O/Cu(111) system – When metastable surface oxides could become an issue!, Phys. Chem. Chem. Phys. 16, 26735 (2014) [pdf, arXiv]

41. Y. Min, J. Kwak, A. Soon, and U. Jeong, Nonstoichiometric nucleation and growth of multicomponent nanocrystals in solution, Acc. Chem. Res. 47, 2887 (2014) [pdf] Invited Review Article

40. C. Li, T. Winzer, A. Walsh, B. Yan, C. Stampfl, and A. Soon, Stacking-dependent energetics and electronic structure of ultrathin polymorphic V2VI3 topological insulator nanofilms, Phys. Rev. B 90, 075438 (2014) [pdf, arXiv]

39. S.-H. Yoo, K. T. Butler, A. Soon, A. Abbas, J. M. Walls, and A. Walsh, Identification of critical stacking faults in thin‐film CdTe solar cells, Appl. Phys. Lett. 105, 062104 (2014) [pdf]

38. S.-H. Yoo, J.-H. Lee, B. Delley, and A. Soon, Why does bromine square palladium off? An ab initio study of brominated palladium and its nanomorphology, Phys. Chem. Chem. Phys. 16, 18570 (2014) [pdf]

37. Y. Min, G. D. Moon, C.-E. Kim, J.-H. Lee, H. Yang, A. Soon, and U. Jeong, Solution-based synthesis of anisotropic metal chalcogenide nanocrystals and their applications, J. Mater. Chem. C 2, 6222 (2014) [pdf] Invited Feature Article; Featured inside back cover

36. J. Jeon, A. Soon, and B.-D. Yu, Interfacial properties in ultrathin MgO films on TiN(001) surfaces: Ab initio calculations, J. Korean Phys. Soc. 64, 289 (2014) [pdf]

35. S.-H. Yoo, A. Walsh, D. O. Scanlon, and A. Soon, Electronic structure and band alignment of zinc nitride, Zn3N2, RSC Adv. 4, 3306 (2014) [pdf]

2013

34. R. Q. Zhang, C.-E. Kim, B.-D. Yu, C. Stampfl, and A. Soon, Mitigation of CO poisoning on functionalized Pt/TiN surfaces, Phys. Chem. Chem. Phys. 15, 19450 (2013) [pdf]

33. A. Soon, J. Wallman, B. Delley, and C. Stampfl, Early transition metal dopants in cuprous oxide: To spin or not to spin, Curr. Appl. Phys. 13, 1707 (2013) [pdf]

32. J. Park, H.-K. Lee, A. Soon, A. P. Singh, H.-J. Shin, J.-Y. Kim, B. D. Yu, and S. Hong, Thermally-induced desulfurization: Structural transformation of thiophene on the Si(100) surface, J. Phys. Chem. C 117, 11731 (2013) [pdf]

31. K.-A. Min, J. Park, J. Ryou, A. Soon, and S. Hong, Polar oxide substrates for graphene growth: A first-principles investigation of graphene on MgO(111), Curr. Appl. Phys. 13, 803 (2013) [pdf]

30. J. Jeon, A. Soon, J. Park, S. Hong, K. Cho, and B.-D. Yu, Adsorption and surface diffusion of Pt atoms on hydroxylated MgO(001) surfaces, J. Phys. Soc. Jpn. 82, 034603 (2013) [pdf]

29. I. Son, S. Lee, A. Soon, H. Roh, and H. Lee, Steam treatment on Ni/γ-Al2O3 for enhanced carbon resistance in combined steam and carbon dioxide reforming of methane, Appl. Catal. B: Environ. 134–135, 103 (2013) [pdf]

28. R. B. Zhao, S. Lee, I. Son, H. Lee, and A. Soon, First-principles based phenomenological study of Ni nanocubes: The effects of nanostructuring on carbon poisoning of Ni(001) nanofacets, Appl. Surf. Sci. 265, 339 (2013) [pdf]

2011 – 2012

27. R. Q. Zhang, T.-H. Lee, B.-D. Yu, C. Stampfl, and A. Soon, The role of titanium nitride supports for single-atom platinum-based catalysts in fuel cell technology, Phys. Chem. Chem. Phys. 14, 16552 (2012) [pdf

This article will be part of the special issue on Computational Catalysis and Materials for Energy Production, Storage and Utilization.

26. S.-J. Lee, Y.-K. Lee, and A. Soon, The austenite/ε-martensite interface: A first-principles investigation of the fcc Fe(111)/hcp Fe(0001) system, Appl. Surf. Sci. 258, 9977 (2012) [pdf]

25. T.-H. Lee, B. Delley, C. Stampfl, and A. Soon, Environment-dependent nanomorphology of TiN: Influence of surface vacancies, Nanoscale 4, 5183 (2012) [pdf]

24. M. Li, Z. Wang, R. Q. Zhang, and A. Soon, Size and dimension effect on volume plasmon energy of nanomaterials, Solid State Comm. 152, 1564 (2012) [pdf]

23. X. Y. Cui, A. Soon, A. E. Phillips, R. K. Zheng, Z. W. Liu, B. Delley, S. P. Ringer, and C. Stampfl, First principles study of 3d transition metal doped Cu3N, J. Magn. Magn. Mater. 324, 3138 (2012) [pdf]

22. J. Jeon, A. Soon, J.-N. Yeo, J. Park, S. Hong, K. Cho, and B.-D. Yu, Ab initio study of interactions of gold atoms with hydroxylated MgO(001) surfaces, J. Phys. Soc. Jpn. 81, 054601 (2012) [pdf]

21. R. Q. Zhang, C.-E. Kim, B. Delley, C. Stampfl, and A. Soon, A first-principles investigation of MgO-supported ultrathin TiN nanofilms, Phys. Chem. Chem. Phys. 14, 2462 (2012) [pdf]

20. T.-I. Lee, S.-H. Lee; Y.-D. Kim, W.-S. Jang, J.-Y. Oh, H.-K. Baik, C. Stampfl, A. Soon, and J.-M. Myoung, Playing with dimensions: Rational design for hetero-epitaxial p-n junctions, Nano Lett. 12, 68 (2012) [pdf]

2010

19. M. Altarawneh, M. W. Radny, P. V. Smith, J. C. Mackie, E. M. Kennedy, B. Z. Dlugogorski, A. Soon, and C. Stampfl, Adsorption of 2-chlorophenol on Cu2O(111)-CuCUS: A first-principles density functional study, Appl. Surf. Sci. 256, 4764 (2010) [pdf]

18. X. Duan, O. Warschkow, A. Soon, B. Delley, and C. Stampfl, A density-functional study of oxygen on Cu(100) and Cu(110) surfaces, Phys. Rev. B 81, 075430 (2010) [pdf]

17. M. J. Gladys, I. Kambali, M. A. Karolewski, A. Soon, C. Stampfl, and D. J. O'Conner, Comparison of hydrogen and deuterium adsorption on Pd(100) by low energy ion recoil spectroscopy, J. Chem. Phys. 132, 024714 (2010) [pdf]

2009

16. K.-P. Bohnen, R. Heid, L. Pintschovius, A. Soon, and C. Stampfl, Ab initio lattice dynamics and thermal expansion of Cu2O, Phys. Rev. B 80, 134304 (2009) [pdf]

15. M. Fronzi, A. Soon, B. Delley, E. Traversa, and C. Stampfl, Stability and morphology of cerium oxide surfaces in an oxidizing environment: A first-principles investigation, J. Chem. Phys. 131, 104701 (2009) [pdf]

14. M. Altarawneh, M. W. Radny, P. V. Smith, J. C. Mackie, E. M. Kennedy, B. Z. Dlugogorski, A. Soon, and C. Stampfl, A first-principles density functional study of chlorophenol adsorption on Cu2O(110)CuO, J. Chem. Phys. 130, 184505 (2009) [pdf]

13. D.-H. Lim, C. M. Lastoskie, A. Soon, U. Becker, Density-functional theory studies of chloroethene adsorption on zerovalent iron, Environ. Sci. Technol. 43, 1192 (2009) [pdf]

12. C. Kocer, T. Abe, and A. Soon, The Z-phase in 9-12% Cr ferritic steels; a phase stability analysis, Mater. Sci. Eng. A, 505, 1 (2009) [pdf]

11. A. Soon, X.-Y. Cui, B. Delley, S.-H. Wei, and C. Stampfl, Native defect-induced multifarious magnetism in non-stoichiometric cuprous oxide: A first-principles study of bulk and surface properties of Cu2-δO, Phys. Rev. B 79, 035205 (2009) [pdf]

2008

10. H. Zhang, A. Soon, B. Delley, and C. Stampfl, Stability, structure and electronic properties of chemisorbed oxygen and thin surface oxides on Ir(111), Phys. Rev. B 78, 045436 (2008) [pdf]

9. C. Stampfl, A. Soon, S. Piccinin, H. Q. Shi and H. Zhang, Bridging the temperature and pressure gaps: Close-packed transition metal surfaces in an oxygen environment, J. Phys.: Conden. Matter. 20, 184021 (2008) [pdf]

8. A. Soon, L. Wong, B. Delley, and C. Stampfl, Morphology of copper particles in a nitrogen atmosphere: A first-principles investigation, Phys. Rev. B 77, 125423 (2008) [pdf

Selected for the April 7, 2008 issue of Virtual Journal of Nanoscale Science & Technology

7. H. Zhang, A. Soon, B. Delley, and C. Stampfl, Aluminum adsorption on Ir(111) at a quarter monolayer coverage: A first-principles study, Appl. Surf. Sci. 254, 7655 (2008) [pdf]

2007

6. A. Soon, M. Todorova, B. Delley, and C. Stampfl, Surface oxides of the oxygen-copper system: Precursors to the bulk oxide phase?, Surf. Sci. 601, 5809 (2007) [pdf]

5. A. Soon, L. Wong, M. Lee, M. Todorova, B. Delley, and C. Stampfl, Nitrogen adsorption and thin surface nitrides on Cu(111) from first-principles, Surf. Sci. 601, 4775 (2007) [pdf]

4. A. Soon, M. Todorova, B. Delley, and C. Stampfl, Thermodynamic stability and structure of copper oxide surfaces: A first-principles investigation, Phys. Rev. B 75, 125420 (2007) [pdf, Erratum

Selected for the April 2, 2007 issue of Virtual Journal of Nanoscale Science & Technology

2006

3. A. Soon, M. Todorova, B. Delley, and C. Stampfl, Oxygen adsorption and stability of surface oxides on Cu(111): A first-principles investigation, Phys. Rev. B 73, 165424 (2006) [pdf

Selected for the May 15, 2006 issue of Virtual Journal of Nanoscale Science & Technology

2005

2. S. D. Senanayake, A. Soon, A. Kohlmeyer, T. Söhnel, and H. Idriss, Carbon monoxide reaction with UO2(111) single crystal surfaces: A theoretical and experimental study, J. Vac. Sci. & Tech. A 23, 1078 (2005) [pdf]

1. A. Soon, T. Söhnel, and H. Idriss, Plane-wave pseudopotential DFT study of CO adsorption on Cu2O(111) stoichiometric surface, Surf. Sci. 579, 131 (2005) [pdf]

Book chapters

1. A. Das Arulsamy, A. Soon, and C. Stampfl, Transport properties of YBa2Cu3O7-δ superconductors and electronic structure of Cu2O surfaces, Chapter 1, pp.11 - 51, YBCO Superconductors Research Progress, NOVA Science Publishers, New York (2008), ISBN: 978-1-60456-083-1