Publications

• Publication List: Google Scholar

[1] J. I. Jason, Y. Pal, P. Anees, H. Lee, T. Kaewmaraya, T. Hussain, P. Panigrahi,"Defects Induced Metallized Boron Hydride Monolayers as High-Performance Hydrogen Storage Architecture", International Journal of Hydrogen Energy 50, 455-463 (2024) 

[2] H. Vovusha, P. Panigrahi, Y. Pal, H. Bae, M.Park, M. Shiddiky, T.Hussain, H. Lee, "Efficient Detection of Specific Volatile Organic Compounds Associated with COVID-19 using CrX2 (X = Se, Te) Monolayers", FlatChem 43, 100604 (2024)

[3] N. Kumar, H. Bae, H. Lee, T. Hussain, A. Anand, C. Singh, N. Tit, "First-principles Approach for Assessing the Detection of Alzheimer's Biomarkers using Titanium Carbide MXenes", ACS Applied Nano Materials 7, 6873-6884 (2024)

[4] S. Mo, J. Seo, S. Son, S. Kim, J. Rhim, H. Lee, "Engineering Two-dimensional Nodal Semimetals in Functionalized Biphenylene by Fluorine Adatoms", Nano Letters 24, 4885-4892 (2024)

[5] D. Kim, H. Jang, C. Hong, M. Seo, H. Lee, S. Lee, N. Myoung, D. Lee, Y. Chun, S. Son, "Optimization of metal-insulated-semiconductor field-effect-transistor for the formation of two-dimensional electron gas in dopant-free systems", Current Applied Physics 66, 42-48 (2024)

[6] A. Singh, H. Lee, "Negative Photo Conductivity Triggered with Visible Light in Wide Bandgap Oxides-Based Optoelectronic Crossbar Memristive Array for Photograph Sensing and Neuromorphic Computing Applications" [Accepted] (2024)

[7] M. M. haidari, M. Park, H. Lee, J. S. Choi, et al.,"Ordered single-layer oxidized graphene fabricated using Xe2 excimer IV irradiation" [Submitted] (2024)

[8] J. Lee, S. Lee, H. Lee, W. Lee, "Unveling mechanism of soluble acene crystallization in polymer blends through crystal and residual solvent engineering" [Submitted] (2024) 

[9] D. Kumar, A. Singh, A. Saleem, P. Pal, H. Lee, T.-Y. Tseng, "Crossbar Invisible Memristor for Neuromorphic Computing and Image sensing applications" [in Preparation] (2024)

[10] T. Hussain, I. Jason J, Y. Pal, H. Lee, T. Kaewmaraya, K-F. Ahuey-Zinsou, P. Panigrahi, "Enhanced Hydrogen Storage Properties of Light Metals Dispersed Boron Hydride Monolayer" [submitted] (2024)

[11] P. Panigrahi, PS Anuroop, Y. Pal, M. Sharma, H. Bae, H. Lee, S. C. Wilson, A. Panigrahi, T. Hussain, "Tungsten Disulfide (WS2) Based Nanosensors for Efficient Detection and Removal of Potentially Toxic Elements" [submitted] (2024)

[12] M. Mushtaq, I. Muhammad, Z. Chnag, Z. Leilei, M. Kahn, N. Rahmani, A. Shabani, H. Bae, H. Lee, T. Hussain, "Unconvering Efficient Sensing Properties of Vanadium Disulfide(VS2) Nanosheets Towards Specific Neurotransmitters; A DFT Prospective" [submitted] (2024)

[13] P. Panigrahi, Y. Pal, S. Kaur, H. Vovusha, H. Bae, S. Nazir, H. Lee, A. Panigrahi, T. Hussain, "Rapid Detection of Explicit Volatile Organic Compounds for Early Diagnosis of Lung Cancer Using MoSi2N4 Monolayer" [Submitted] (2024)

[1] D. Kang, S. Kim, J. Heo, D. Kim, H. Bae, S. Kang, S. Shim, H. Lee, J. Park, "Complex ligand adsorption on 3D atomic surfaces of synthesized nanoparticles investigated by machine-learning-accelerated ab-initio calculation", Nanoscale 15, 532-539 (2023)

[2] J.-H. Lee, S. Lee, H. Lee, H. Choi, H. Chae, Y. Kim, S. Yang, J. E. Anthony, H.-W. Jang, S.-M. Won, W.-H. Lee, "Marangoni Flow Driven Via Hole Structure of Soluble Acene-Polymer Blends for Selective Nitrogen Dioxide Sensing", Advanced Functional Materials 33 (28), 2215215 (2023)

[3] H. Vovusha, R. Amorim, H. Bae, S. Lee, T. Hussain, H. Lee, "Sensing of Sulphur Containing Toxic Gases with Double Transition Metal Carbide MXenes", Materials Today Chemistry 30, 101543 (2023)

[4] J. Kim, H. Kim, J. Kim, H. Bae, A. Singh, T. Hussain, H, Lee, "Calcium-Decorated Polygon-Graphenes for Hydrogen Storage", ACS Applied Energy Materials 6 (12), 6807-6813 (2023)

[5] J. Kim, S. Lee, A. Singh, M. Park, H. Bae, Y. Li, H. Lee, "Vertical Dielectric of Conducting Functionalized Few-Layer MoS2", ACS Applied Nano Materials 6 (16), 14710-14720 (2023)

[6] H. Vovusha, H. Bae, S. Lee, S. Park, A. Raza, T. Hussain, H. Lee, "Density Functional Theory Studies of MXene-Based Nanosensors for Detecting Volatile Organic Compounds in Meat Spoilage Assessment", ACS Applied Nano Materials 6 (19), 18592-18601 (2023)

[7] P. Panigrahi, A. PS, H. Lee, H.Bae, T. Kaewmaraya, R. Pandey, T. Hussain, A. Panigrahi "Identification of Selected Persistent Organic Pollutants in Agricultural Land by Carbon Nitride (C3N5) Based Nano Sensors", Advanced Theory and Simulations, 2300679 (2023)

[8] P. Panigrahi, H. Vovusha, Y. Pal, H. Bae, H. Lee, T. Kaewmaraya, S. Nazir, T. Hussain, "Identification of Lung Cancer Biomarkers by Nanosensors  Based on Titanium Carbide (Ti3C2Tx) MXenes", ACS Applied Nano Materials 6 (23), 22117-22127 (2023)

[9] H. Ma, S. Kang, S. Lee, G. Park, Y. Bae, G. Park, J. Kim, S. Li, H. Baek, H. Kim, J. Yu, H. Lee, J. Park, J. Yang, "Moisture-induced degradation of quantum-sized semiconductor nanocrystals through amorphous intermediates", ACS Nano 17 (14), 13734-13745 (2023)

[10] Y. Lee, S. Lee, J. Kim, H. Bae, J. Park, M. Park, T. Hussain, H. Lee, "Gated MoSi2N4 Monolayer as a Highly Efficient Nanosensor Towards Selected Common Pollutants", FlatChem 42, 100574  (2023)

[1] B. Kwon, H. Bae, H. Lee, W.-H. Lee, et al., "Ultrasensitive N-Channel Graphene Gas Sensors by Nondestructive Molecular Doping", ACS Nano 16 (2), 2176-2178 (2022)

[2] H. Bae, T. Hussain, H. Choi, H. Lee, "Boron-rich Boron Nitride Nanotubes as Highly Selective Adsorbents for Selected Diatomic Air Pollutants: A DFT Study", Advanced Theory And Simulations 5 (4), 2100409 (2022)

[3] T. Hussain, E. Anikina, S. R. Naqvi, H. Bae, H. Lee, W. Luo, R. Ahuja, "High-Capacity Reversible Hydrogen Storage Properties of Metal-Decorated Nitrogenated Holey Graphenes", International Journal of Hydrogen Energy 47 (19), 10654-10664 (2022)

[4] P. Guha, J. Y. Park, J. jo, Y. Chang, H. Bae, H. Lee, M. Kim, G. Yi, "Molecular beam epitaxial growth of Sb2Te3-Bi2Te3 lateral heterostructures", 2D Mater. 9, 025006 (2022)

[5] D. Kumar, S. Shrivastava, H. Lee, T.-Y, Tseung, et al.,"Highly efficient invisible TaOx/ZTO bilayer memristor for Neuromorphic Computing and Image sensing", ACS Appl. Electron. Mater. 4 (5), 2180-2190 (2022)

[6] P. Panigrahi, Y. Pal, D. Raval, S.K. Gupta, P.N. Gajjar, H. Bae, H. Lee, S. Mark, R. Ahuja, R. Pandey, T. Hussain, "Tuning the Selective Properties of Transition Metal Dichalcogenides (MoS2: X= Se, Te) Towards Sulfur Rich Gases", Materials Today Chemistry 26, 101069 (2022)

[7] T. Hussain, H. Lee, et al., "Efficient Sensing of Selected Amino Acids as Biomarker by Green Phosphorene Monolayers: Smart Diagnosis of Viruses", Advanced Theory and Simulations 5 (10), 2200357 (2022)

[8] T. Hussain, H. Lee, et al., "Superalkali Functionalized Two-Dimensional Haeckelite Monolayers: A Novel Hydrogen Storage Architecture", Journal of Hydrogen Energy 47 (78), 33391-33402 (2022)

[9] S. Singsen, N. Thatsami, H. Bae, H. Lee, T. Kaewmaraya, et al., "Transition-Metals Decorated Graphdiyne Monolayer as an Efficient Sensor toward Phosphide (PH3) and Arsine (AsH3)", Physical Chemistry Chemical physics 24, 26622-26630 (2022)

[10] P. Panigrahi, P. K. Panda, Y. Pal, H. Bae, H. Lee, R. Ahuja, T. Hussain, "Two-Dimensional Bismuthene Nanosheets for Selective Detection of Toxic Gases", ACS Appl. Nano Mater. 5, 2, 2984-2993 (2022)

[1] P. Panigrahi, H. Bae, H. Lee, T. Hussain, et al., "Selective decoration of nitrogenated holey graphene (C2N) with titanium clusters for enhanced hydrogen storage application", International Journal of Hydrogen Energy, 46, 10, 7371-7380  (2021)

[2] M. Jang, H. Bae, H. Lee, K. Kim, et al., "Unidirectional Alignment of AgCN microwires on distorted Transition Metal Dichalcogenide Crystals crystals", ACS Appl. Mater. Interfaces, 13, 7, 8727-8735 (2021)

[3] P. Panigrahi, H. Bae, H. Lee, T. Hussain, et al., "Two-Dimensional Janus monolayers of MoSSe as promising sensor towards selected adulterants compounds", Applied Surface Science, 542, 148590 (2021)

[4] R. Sathe, M. Ussama, H. Bae, H. Lee, D. Kumar, T. Janardhanan, "Density Functional Theory Study of Li-Functionalized Nanoporous R-Graphyne-Metal-Organic Frameworks for Reversible Hydrogen Storage", ACS Applied Nano Materials, 4, 4, 3949-3957 (2021)

[5] A. Singh, A. Anshika, S. Lee, H, Bae, T. Hussain, H. Lee, "Density Functional Theory Study on Sensing and Dielectric properties of Arsenic Trisulfide Nanosheets for detecting volatile organic compounds", ACS Applied Nano Materials, 4, 5, 5444-5453 (2021)

[6] J. Kim, H. Bae, H. Lee, S. Shim, J. Park, et al., "Wafer-scale production of Transition Metal Dichalcogenides and Alloy monolayers by Nanocrystal Conversion for Large-Scale Ultrathin Flexible Electronics", Nano Letters, 21, 9153-9163 (2021)

[7] S. Lee, H. Bae, A. Singh, H. Lee, "Conversion of CO2 into Formic Acid on Transition Metal Porphyrin-like Graphene: First-Principles Calculations", ACS Omega, 6, 41, 27045-27051 (2021)

[8] S. Lee, A. Singh, H. Lee, "Band gap engineering of 2D biphenylene carbon sheets with hydrogenation", J. Korean Phys. Soc., 79, 846-850

[1] A. Singh, S. Lee., H. Watanebe, H. Lee*, "Graphene-Based Ultrasensitive Strain Sensors", ACS Appl. Electron. Matter., 2, 523-528 (2020)

[2] Y. Lee, J. Koo, K. Kim, H. Lee*, et al., "Universal Oriented van der Waals Epitaxy of 1D Cyanide Chains on Hexagonal 2D Crystals", Adv. Sci., 1900757 (2020)

[3] R. Y. Sathe, H. Bae, H. Lee, T. J. Dhilip Kumar, "Hydrogen storage capacity of low-lying isomer of C24 functionalized with Ti", International Journal of Hydrogen Energy, 45, 9936-9945 (2020)

[4] T. Hussain, H. Bae, H. Lee, et al., "Sensing of volatile organic compounds on two-dimensional nitrogenated holey graphene, graphdiyne, and their heterostructure", Carbon, 163, 213-223 (2020)

[5] B. Kim, J. Heo, H. Bae, H. Lee, et al., "Critical differences in 3D atomic structure of individual ligand-protected nanocrystals in solution", Science, 368, 60-67 (2020)

[6] I. Hong, J. Ahn, H. Shin, H. Bae, H. Lee, A. Benali, Y. Kwon, "Competition between Huckel's Rule and Jahn-Teller Distortion in Small Carbon Rings: A Quantum Monte Carlo Study", J. Phys. Chem. A, 124, 3636-3640 (2020)

[7] A. Singh, H. Bae, S. Lee, K. Shabbiri, T. Hussain, H. Lee*, "Highly sensitive and selective sensing properties of modified green phosphorene monolayers towards SF6 decomposition gases", Applied Surface Science, 512, 145641 (2020)

[8] A. Singh, H. Bae, H. Lee*, et al., "Efficient Sensing Properties of Aluminum Nitride nanosheets toward Toxic pollutants under gated electric field", ACS Appl. Electron. Mater., 2, 1645-1652 (2020)

[9] M. Musaib. Haidari, M. Park, H. Lee, J. Choi, et al., "Doping effect in graphene-graphene oxide interlayer", Scientific Reports, 10, 8258 (2020)

[10] H. Bae, H. Lee, J. Choi, "Physisorption and Chemisorption of SF6 by Transition Metal-Porphyrin Structure Embedded on Graphene Surface with different hapticities", Journal of the Korean Physical Society, 76, 11, 1001-1004 (2020)

[11] P. Panigrahi, H. Bae, H. Lee, T. Hussain, et al., "Capacity enhancement of polylithiated functionalized boron nitride nanotubes: an efficient hydrohen storage medium", Phys. Chem. Chem. Phys., 22, 15675-15682 (2020) 

[12] Y. Kim, M. Park, H. Lee, W. Kim, J. Park, H. Kim, et al., "2D Transition Metal Dichacogenide Heterostructures for p- and n-type Phytovoltaic self-powered gas sensor", Adv. Funct. Mater., 2003360 (2020) 

[13] E. Anikina, T. Hussain,  H. Bae, H. Lee, et al., "Tunning Hydrogen Storage Properties of Carbon Ene-Yne Nanosheets through selected Foreign metal functionalization", J. Phys. Chem. C, 124, 16827-16837 (2020)

[14] A. Singh, S. Lee, H. Lee, H. Watanabe, "Dielectric constant and van der Waals Interlayer Interaction of MoS2-Graphene Heterostructures", IEEE (2020)

[1] J. Yang, J. Koo, H. Lee, T. Hyeon, P. Ercius, J. Park, et al., "Amorphous-Phase-Mediated Crystallization of Ni nanocrystals revealed by high-resolution liquid-phase electron microscopy", J. Am. Chem. Soc., 141, 763-768 (2019)

[2] D. Kim, H. Yang, H. Lee, J. Park, H. Kim, et al., "Textile-based high-performance hydrogen evolution of low-temperature atomic layer deposition of cobalt sulfide", Nanoscale, 11, 844-850 (2019)

[3] T. Hussain, H. Bae, H. Lee, et al., "Enhancement in hydrogen storage capacities of light metal functionalized Boron-Graphdiyne nanosheets", Carbon, 147, 199-205 (2019)

[4] H. Chang, M. Park, H. Lee, et al., "Molecular-Level understanding of continuous growth from Iron-Oxo clusters to Iron Oxide Nanoparticles", J. Am. Chem. Soc., 141, 7037-7045 (2019)

[5] K. Alhameedi, T. Hussain, H. Bae, H. Lee, et al., "Reversible hydrogen storage properties of defect-engineered C4N nanosheets under ambient conditions", Carbon, 152, 344-353 (2019)

[6] H. vovusha, T. Hussain, U. Schwingenschlogl, H. Lee, et al., "Sensitivity enhancement of stanene towards toxic SO2 and H2S", Applied Surface Science, 495, 143622 (2019)

[7] A. Singh, S. Lee, H. Bae, H. Lee*, et al., "Theoretical investigation of the vertical dielectric screening dependence on defects for few-layered van der Waals materials", RSC Adv., 9, 40309-40315 (2019)

[8] M. Park, J. Choi, L. Yang, H. Lee*, "Raman spectra shift of few-layer IV-VI 2D Materials", Sci. Rep., 9, 19826 (2019)

[9] S. Kim, J. Koo, D. Kim, H. Lee, et al., "Pressure-induced phase transitions and superconductivity in magnesium carbides", Sci. Rep., 9, 20253 (2019)

[1] H. Yang, H. Bae, M. Park, S. Lee, K. Kim, H. Lee*, "Fe-Porphyrin-like Nanostructures for selective Ammonia Capture under Humid Conditions", J. Phys. Chem. C, 122, 2046-2052 (2018)

[2] J. Koo, L. Yang, H. Lee*, "Off-Plane Dielectric screening of few-layer graphdiyne and its family", ACS Appl. Mater. Interfaces, 11, 2571-2578 (2018)

[3] Y. Woo, H. Bae, J. Yoon, H. Lee*, et al., "Enhanced Hydrogen-Storage capacity and structural stability of an Organic Clathrate Structure with Fullerene (C60) Guests and Lithium doping", Chem. Mater., 30, 3028-3039 (2018)

[4] S. Park, H. Bae, J. Ahn, H. Lee, Y. Kwon, "Control of CO2 Capture Process on Transition-Metal-Porphyrin-like Graphene with mechanical strain", ACS Omega, 3, 10554-10563 (2018)

[5] J. Jang, J. Koo, H. Lee, K. Kim, et al., "One-Dimensional Assembly on Two-Dimensions: AuCN Nanowire Epitaxy on Graphene for Hybrid Phototransistors", Nano Lett., 18, 6214-6221 (2018)

[6] M. Park, Y. Kim, H. Lee*, "Design of 2D massless Dirac fermion systems and quantum spin Hall insulators based on sp-sp2 carbon sheets", npj Comput. Mater., 4, 54 (2018)

[7] S. Lee, J. Koo, M. Park, H. Lee*, "sp-sp2 Carbon sheets as promising anode materials for Na-Ion Batteries", ACS Omega, 3, 14477-14481 (2018)

[8] B. Kim, H. Bae, H. Park, H. Lee, P. Ercius, J. Park, "Rational design and observation of the tight interface between graphene and ligand protected nanocrystals", Phys. Chem. Chem. Phys., 21, 329-335 (2018)

[1] M. Liu, V. I. Artyukhov, H. Lee, F. Xu, B. I. Yakobson, "Correction to Carbyne from First-Principles: Chain of C Atoms, a Nanorod or a Nanorope", ACS Nano, 11, 5186-5186 (2017)

[2] J. Koo, S. Gao, L. Yang, H. Lee*, "Vertical dielectric screening of few-layer van der Waals semiconductor", Nanoscale, 9, 14540-14547 (2017)

[3] H. Shin, J. Ahn, H. Lee, O. Heinonen, A. Benali, Y. Kwon, "Nature of Interlayer Binding and stacking of sp-sp2 Hydbridized Carbon Layers: A Quantum Monte Carlo Study", J. Chem. Theory Comput., 13, 5639-5646 (2017)

[4] H. Bae, M. Park, B. Jang, Y. Kwon, B. I. Yakobson, H. Lee*, et al., "Corrigendum: High-throughput screening of metal-porphyrin-like graphenes for selective capture of carbon dioxide", Sci. Rep., 7, 46902 (2017)

[1] J. Ahn, H. Lee, Y. Kwon, "Prediction of stable C-7/12 and metastable C-4/7 commensurate solid phases for He-4 on graphite", Phys. Rev. B, 93, 064511 (2016)

[2] H. Bae, M. Park, B. Jang, Y. Kwon, B. I. Yakobson, H. Lee*, et al., "High-throughput screening of metal-porphyrin-like graphenes for selective capture of carbon dioxide", Sci. Rep., 6, 21788 (2016)

[3] M. Park, H. Bae, S. Lee, L. Yang, H. Lee*, "Wedge energy bands of monolayer black phosphorus: a first-principles study", J. Phs. Condens. Matter., 28, 305301 (2016)

[4] H. Baem B. Huang, H. Lee*, "Steric effects of CO2 binding to transition metal-benzene complexes: A first-principles study", Current Applied Physics, 16, 1124-1129 (2016)

[5] K. Ko, J. Koo, H. Lee, J. Park, H. kim, "Improvement of Gas-Sensing Performance of Large-Area Tungsten Disulfide Nanosheets by Surface Functionalization", ACS Nano, 10, 9287-9296 (2016)

[6] J. Koo, H. Bae, L. Kang, B. Huang, H. Lee*, "Calcium-decorated carbon nanostructures for the selective capture of carbon dioxide", Phys. Chem. Chem. Phys., 18, 29086-29091 (2016)

[1] O. Park, H. Kim, J. Koo, H. Lee, J. Lee, et al., "Synthesis and mechanistic study of in situ halogen/nitrogen dual-doping in graphene tailored by stepwise pyrolysis of ionic liquids", Nanotechnology, 26, 115601 (2015)

[2] Y. Park, J. Choi, T. Choi, M. Park, H. Lee, et al., "Configuration of ripple domains and their topological defects formed under local mechanical stress on hexagonal monolayer graphene", Scientific Reports, 5, 9390 (2015)

[3] W. Lee, K. Kim, J. Koo, H. Lee, A. Zettl, S. Takeuchi, et al., "Graphene-templated directional growth of an inorganic nanowire", Nature Nanotechnology, 10, 423-428 (2015)

[4] C. Chung, J. Ihm, H. Lee*, "Recent Progress on Kubas-type Hydrogen-storage Nanomaterials: from Theories to Experiments", Journal of the Korean Physical Society, 66, 11, 1649-1655 (2015)

[5] J. Ahn, S. Park, H. Lee, Y. Kwon, "Interlayer correlation between two He-4 monolayers adsorbed on both sides of α-graphyne", Phys. Rev. B, 92, 035402 (2015)

[1] J. Koo, Y. Kwon, H. Lee, et al., "Tailoring the Electronic Band gap of Graphyne", J. Phys. Chem., 118, 5, 2463-2468 (2014) 

[2] J. Koo, M. Park, B. Jang, Y. Kwon, H. Lee, et al., "Widely tunable band gaps of graphdiyne an ab initio study", Phys. Chem. Chem. Phys., 16, 8935 (2014)

[3] H. Shin, S. Kang, J. Koo, H. Lee, J. Kim, Y. Kwon, "Cohesion energetics of carbon allotropes: Quantum Monte Carlo study", J. Chem. Phys., 140, 114702 (2014)

[4] B. Huang, H. Lee, S. Wei, et al., "Exceptional Optoelectronic Properties of Hydrogenated Bilayer Silicene", Phys. Rev. X, 4, 021029 (2014)

[5] H. Lee, H. Lee, S. Kim, et al., "Origin of Poor Cyclability in Li2MnSiO4 from First-Principles Calculations: Layer Exfoliation and Unstable Cycled Structure", Chem. Mater., 26, 3896-3899 (2014)

[6] J. Ahn, H. Lee, Y. Kwon, "Commensurate-incommensurate solid transition in the 4He monolayer on γ-graphyne", Phys. Rev. B, 90, 075433 (2014)

[7] H. Lee, J. Koo, M. Capone, Y. Kwon, H. Lee, "DFT and TB study of the geometry of hydrogen adsorbed on graphynes", J. Phys.: Condens. Matter., 26, 385301 (2014)

[1] H. Hwang, J. Koo, M. Park, N. Park, Y. Kwon, H. Lee, "Multilayer Graphynes for Lithium ion battery anode", J. Phys. Chem. C, 117, 6919-6923 (2013)

[2] J. Koo, H. Hwang, M. Park, Y. Kwon, H. Lee, et al., "Exotic Geometrical and Electronic properties in Hydrogenated Graphyne", J. Phys. Chem. C, 117, 11960-11967 (2013)

[3] M. Park, H. Lee, "Carbyne bundles for a lithium-ion-battery anode", Journal of the Korean Physical Society, 63, 5, 1014-1018 (2013)

[4] H. Lee, H. Lee, Y. Kwon, et al., "Semiclassical approximation solved by Monte Carlo integration as an efficient impurity solver for dynamical mean field theory and its cluster extensions",  Phys. Rev. B, 88, 165126 (2013)

[5] Y. Kwon, H. Shin, H. Lee, "Mott-insulator to commensurate-solid transition in a 4He layer on α-graphyne", Phys. Rev. B, 88, 201403 (2013)

[6] M. Liu, H. Lee, B. I. Yakobson, et al., "Carbyne from First Principles: Chain of C Atoms, a Nanorod or a Nanorope", ACS Nano, 7, 11, 10075-10082 (2013)

[7] B. Jang, J. Koo, M. Park, Y. Kwon, H. Lee, et al., "Graphdiyne as a high-capacity lithium ion battery anode material", Appl. Phys. Lett., 103, 263904 (2013)

[1] B. Huang, H. Lee, et al., "Edge Stability of Boron Nitride Nanoribbons and its application in designing hybrid BNC structures", Nano Res., 5, 1, 62-72

[2] G. Bae, H. Lee, N. Park, et al., "Effects of defects and non-coordinating molecular overlayers on the work function of graphene and energy-level alignment with organic molecules", Carbon, 50, 851-856 (2012)

[3] K. Zhao, S. Bhowmick, H. Lee, B. I. Yakobson, "High electric field enhancement near electron-doped semiconductor nanoribbons", Chem. Phys. Lett., 546, 99-105 (2012)

[4] H. Hwang, Y. Kwon, H. Lee, "Thermodynamically Stable Calcium-Decorated Graphyne as a Hydrogen Storage Medium", J. Phys. Chem. C, 116, 20220-20224 (2012)

[5] B. Huang, H. Lee, "Defect and impurity properties of hexagonal boron nitride: A first-principles calculation", Phys. Rev. B, 86, 245406 (2012)

[1] V. W. Brar, H. Lee, M. F. Crommie, et al., "Gate-controlled ionization and screening of cobalt adatoms on a graphene surface", Nature Physics, 7, 43-47 (2011)

[2] K. T. Chan, H. Lee, M. L. Cohen, "Gated adatoms on graphene studied with first-principles calculations", Phys. Rev. B, 83, 035405 (2011)

[3] A. Ranjbar, H. Lee, Y. Kawazoe, et al., "Chemical engineering of adamantane by lithium functionalization: A first-principles density functional theory study", Phys. Rev. B, 83, 115401 (2011)

[4] P. B. Sorokin, H. Lee, B. I. Yakobson, et al., "Calcium-Decorated Carbyne Networks as Hydrogen Storage Media", Nano Lett., 11, 2660-2665 (2011)

[5] K. T. Chan, H. Lee, M. L. Cohen, "Possibility of transforming the electronic structure of one species of graphene adatoms into that of another by application of gate voltage: First-principles calculations", Phys. Rev. B, 84, 165419 (2011)

[1] H. Lee, J. Ihm, M. L. Cohen, S. G. Louie, "Calcium-Decorated Graphene-Based Nanostructures for Hydrogen Storage", Nano Lett., 10, 793-798 (2010)

[2] H. Lee, B. Huang, W. Duan, J. Ihm, "Beryllium-dihydrogen complexes on nanostructures", Appl. Phys. Lett., 96, 143120 (2010)

[3] H. Lee, B. Huang, W. Duan, J. Ihm, "Ab initio study of beryllium-decorated fullerenes for hydrogen storage", J. Appl. Phys., 107, 084304 (2010)

[4] H. Lee, "Effect of the benzyl groups on the binding of H2 by three-coordinated Ti complexes", Phys. Rev. B, 82, 033104 (2010)

[5] B. Huang, H. Lee, W. Duan, et al., "Intrinsic half-metallic BN–C nanotubes", Appl. Phys. Lett., 97, 043115 (2010)

[6] H. Lee, "Preferential functionalization on zigzag graphene nanoribbons: first-principles calculations", J. Phys.: Condens. Matter., 22, 352205 (2010)

[7] H. Lee, B. Huang, W. Duan, J. Ihm, "Releasing H2 molecules with a partial pressure difference without the use of temperature", Phys. Rev. B, 82, 085439 (2010)

[8] H. Lee, "Enhancement of H2 adsorption on a boron-doped carbon system for hydrogen storage", Solid State Communications, 150, 1959-1962 (2010)

[9] H. Lee, M. L. Cohen, S. G. Louie, "Selective functionalization of halogens on zigzag graphene nanoribbons: A route to the separation of zigzag graphene nanoribbons", Appl. Phys. Lett., 97, 233101 (2010)

[1] H. Lee, J. Ihm, M. L. Cohen, S. G. Louie, "Calcium-decorated carbon nanotubes for high-capacity hydrogen storage: First-principles calculations", Phys. Rev. B, 80, 115412 (2009)

[1] H. Lee, M. Nguyen, J. Ihm, "Titanium-functional group complexes for high-capacity hydrogen storage materials", Solid State Communications, 146, 431-434 (2008)

[2] H. Lee, J. Ihm, et al., "Room-temperature dissociative hydrogen chemisorption on boron-doped fullerenes", Phys. Rev. B, 77, 235101 (2008)

[3] B. Huang, H. Lee, W. Duan, J. Ihm, "Hydrogen storage in alkali-metal-decorated organic molecules", Appl. Phys. Lett., 93, 063107 (2008)

[4] M. Nguyen, H. Lee, J. Ihm, "Hydrogen storage using functionalized saturated hydrocarbons", Solid State Communications, 147, 419-422 (2008)

[1] H. Lee, W. Choi, J. Ihm, "On hydrogen storage in metal-decorated trans-polyacetylene" J. Alloy. Comp., 446, 373-375 (2007)

[2] H. Lee, W. Choi, J. Ihm, et al., "Ab initio study of dihydrogen binding in metal-decorated polyacetylene for hydrogen storage", Phys. Rev. B, 76, 195110 (2007)

[1] J. Eom, H. Lee, J. Ihm, et al., "Electronic structure of defects and quantum transport in carbon nanotubes", Physica B, 376-377, 7-10 (2006)

[2] J. Eom, H. Lee, J. Ihm, et al., "Global and local structures of the Ge-Sb-Te ternary alloy system for a phase-change memory device", Phys. Rev. B, 73, 214202 (2006)

[3] H. Lee, W. Choi, J. Ihm, "Combinatorial search for optimal hydrogen-storage nanomaterials based on polymers", Phys. Rev. Lett., 97, 056104 (2006)

[4] G. Kim, S. Lee, H. Lee, J. Ihm, "Electron orbital valves made of multiply connected armchair carbon nanotubes with mirror-reflection symmetry: tight-binding study", J. Phys.: Condens. Matter., 19, 026217 (2006)