2024

• Murthy, P., Conquest, O., Liang, W., Stampfl, C., Huang, J. (2024). An Outlook on the Applications of Ru-Based Nanocatalysts for CO2 Hydrogenation to CO and CH4. Energy and Fuels, 38(11), 9339-9364. [More Information]
• Islam, A., Akbar, M., Islam, M., Stampfl, C., Bhuiyan, A., Park, J. (2024). Atomistic details of grain, crack, and notch effect on the mechanical behavior and fracture mechanisms of monolayer silicon carbide. Materials Chemistry and Physics, 316, 129068. [More Information]
• Bafekry, A., Faraji, M., Fazeli, S., Khan, S., Fadlallah, M., Stampfl, C., Ghergherehchi, M., Chang, G., Shokri, B. (2024). Controlling the Electro-Optical Properties of an AlSb Monolayer with a DLHC Structure through Phosphorus Alloying: A DFT Study. The Journal of Physical Chemistry C, 128(19), 8016-8024. [More Information]
• Kochubei, A., Marianov, A., Conquest, O., Lu, T., Liu, Y., Stampfl, C., Jiang, Y. (2024). Improved charge delivery within a covalently ligated cobalt phthalocyanine electrocatalyst for CO2 reduction. Journal of Materials Chemistry A. [More Information]
• Bafekry, A., Fadlallah, M., Stampfl, C., Ziabari, A., Fazeli, S., Faraji, M., Jappor, H., Ghergherehchi, M. (2024). Layered conjugated porous fused aromatic network structures of two-dimensional carbon nitride: a first-principles calculation of optoelectronic properties. Applied Physics A, 130(7), 500. [More Information]
• Kim, H., Lee, G., Oh, S., Stampfl, C., Soon, A. (2024). Recalibrating the Experimentally Derived Structure of the Metastable Surface Oxide on Copper via Machine Learning-Accelerated In Silico Global Optimization. ACS Nano, 18(5), 4559-4569. [More Information]
• Djamel, B., Haidar, E., Stampfl, C., Naouel, C., Ali, M., Sahnoun, M. (2024). Strain Engineering of the Pentagonal PtSiTe Monolayer for Enhanced Photovoltaic and Thermoelectric Efficiency: A First-Principles Investigation. ACS Applied Nano Materials, 7(1), 142-152. [More Information]
• Liang, Y., Li, F., Cui, X., Lv, T., Stampfl, C., Ringer, S., Yang, X., Huang, J., Zheng, R. (2024). Toward stabilization of formamidinium lead iodide perovskites by defect control and composition engineering. Nature Communications, 15(1). [More Information]
• Ghavami, B., Rostampour, E., Stampfl, C. (2024). Transitions between non-convex to hyperbolic plasmonic regions in the Beryllene-Graphene-Beryllene trilayer structure. Optik/ Optics: International Journal for Light and Electron Optics, 300, 171690. [More Information]

2023

• Islam, A., Hasan, M., Islam, M., Bhuiyan, A., Stampfl, C., Park, J. (2023). Crystal orientation-dependent tensile mechanical behavior and deformation mechanisms of zinc-blende ZnSe nanowires. Scientific Reports, 13(1). [More Information]
• Islam, M., Mazumder, A., Zhou, C., Stampfl, C., Park, J., Yang, C. (2023). Current prospects and challenges in negative-capacitance field-effect transistors. IEEE Journal of the Electron Devices Society. [More Information]
• Bezzerga, D., Haidar, E., Stampfl, C., Mir, A., Sahnoun, M. (2023). Ferro-piezoelectricity in emerging Janus monolayer BMX2 (M = Ga, In and X = S, Se): ab initio investigations. Nanoscale Advances, 5(5), 1425-1432. [More Information]
• Conquest, O., Roman, T., Marianov, A., Kochubei, A., Jiang, Y., Stampfl, C. (2023). First principles investigation of cobalt-phthalocyanine active site tuning via atomic linker immobilization for CO2 electroreduction. Journal of Catalysis, 422, 43-55. [More Information]
• Islam, M., Mazumder, A., Sohag, M., Sarkar, M., Stampfl, C., Park, J. (2023). Growth mechanisms of monolayer hexagonal boron nitride (h-BN) on metal surfaces: theoretical perspectives. Nanoscale Advances, 5(16), 4041-4064. [More Information]
• Islam, M., Zamil, M., Ferdous, N., Stampfl, C., Park, J. (2023). Intriguing Two-Dimensional BeO-Based Tribo-Piezoelectric Nanogenerator. ACS Applied Electronic Materials, 5(12), 7034-7044. [More Information]
• Liang, Y., Cui, X., Li, F., Stampfl, C., Ringer, S., Yang, X., Huang, J., Zheng, R. (2023). Origin of Enhanced Nonradiative Carrier Recombination Induced by Oxygen in Hybrid Sn Perovskite. Journal of Physical Chemistry Letters, 14(12), 2950-2957. [More Information]
• Kumar, N., Lee, Y., Lee, G., Lee, S., Lee, T., Yoo, S., Stampfl, C., Soon, A., Jang, W. (2023). Oxidic structures on copper-gold alloy nanofacets. Applied Surface Science, 613. [More Information]
• Dehdast, M., Neek-Amal, M., Stampfl, C., Pourfath, M. (2023). Strain engineering of hyperbolic plasmons in monolayer carbon phosphide: a first-principles study. Nanoscale, 15(5), 2234-2247. [More Information]
• Haidar, E., Abdulkader Tawfik, S., Stampfl, C. (2023). The encapsulation of atomically-thin MgB2-based superconductors in two-dimensional material bilayers. Superconductor Science and Technology, 36(1). [More Information]
• Bazrafshan, M., Khoeini, F., Stampfl, C. (2023). Tuning conducting phases in C3N/C2N heterostructures: applications in thermoelectrics. Journal of Materials Chemistry C, 11(41), 14404-14412. [More Information]
• Islam, M., Islam, M., Zamil, M., Ferdous, N., Stampfl, C., Park, J., Hossain, M. (2023). Two-dimensional BAs/GeC van der waals heterostructures: A widely tunable photocatalyst for water splitting and hydrogen production. Journal of Physics and Chemistry of Solids, 176. [More Information]

2022

• Conquest, O., Roman, T., Marianov, A., Kochubei, A., Jiang, Y., Stampfl, C. (2022). Ab Initio Investigation of Covalently Immobilized Cobalt-Centered Metal-Organic Catalysts for CO2Reduction: The Effect of the Substrate on the Reaction Energetics. The Journal of Physical Chemistry C, 126(24), 10081-10100. [More Information]
• Liang, Y., Cui, X., Li, F., Stampfl, C., Ringer, S., Zheng, R. (2022). Atomic and Molecular Hydrogen Impurities in Hybrid Perovskite Solar Cells. The Journal of Physical Chemistry C, 126(4), 1721-1728. [More Information]
• Arafat, A., Islam, M., Ferdous, N., Islam, A., Sarkar, M., Stampfl, C., Park, J. (2022). Atomistic reaction mechanism of CVD grown MoS2 through MoO3 and H2S precursors. Scientific Reports, 12(1). [More Information]
• Bafekry, A., Faraji, M., Stampfl, C., Abdolhosseini Sarsari, I., Abdollahzadeh Ziabari, A., Hieu, N., Karbasizadeh, S., Ghergherehchi, M. (2022). Band-gap engineering, magnetic behavior and Dirac-semimetal character in the MoSi2N4nanoribbon with armchair and zigzag edges. Journal of Physics D: Applied Physics, 55(3), 35301. [More Information]
• Hossain Sarkar, M., Islam, M., Arafat, A., Islam, A., Ferdous, N., Rahman, M., Sohag, M., Al Imran Fahim, M., Stampfl, C., Park, J. (2022). Effects of the Substrate Structure on the CVD Growth of Two-Dimensional Hexagonal Boron Nitride. The Journal of Physical Chemistry C, 126(14), 6373-6384. [More Information]
• Watts, L., Haidar, E., Stampfl, C. (2022). Electron Transport Study of Hydrogen Peroxide Sensing with 2D Phosphorene and Molybdenum Disulfide. The Journal of Physical Chemistry C, 126(36), 15397-15404. [More Information]
• Liang, Y., Cui, X., Li, F., Stampfl, C., Ringer, S., Huang, J., Zheng, R. (2022). Hydrogen-Induced Nonradiative Recombination in All-Inorganic CsPbI3 Perovskite Solar Cells. Solar RRL, 6(8). [More Information]
• Liang, Y., Cui, X., Li, F., Stampfl, C., Ringer, S., Huang, J., Zheng, R. (2022). Interstitial Hydrogen Anions: A Cause of p-Type Conductivity in CsSnI3. The Journal of Physical Chemistry C, 126(35), 14843-14849. [More Information]
• Islam, M., Howlader, A., Zheng, R., Stampfl, C., Park, J., Hashimoto, A. (2022). Localization of the Optical Phonon Modes in Boron Nitride Nanotubes: Mixing Effect of 10B Isotopes and Vacancies. ACS Omega, 7(30), 26591-26600. [More Information]
• Liang, Y., Cui, X., Li, F., Stampfl, C., Ringer, S., Huang, J., Zheng, R. (2022). Minimizing and Controlling Hydrogen for Highly Efficient Formamidinium Lead Triiodide Solar Cells. Journal of the American Chemical Society, 144(15), 6770-6778. [More Information]
• Bafekry, A., Stampfl, C., Faraji, M., Mortazavi, B., Fadlallah, M., Nguyen, C., Fazeli, S., Ghergherehchi, M. (2022). Monoelemental two-dimensional iodinene nanosheets: A first-principles study of the electronic and optical properties. Journal of Physics D: Applied Physics, 55(13), 135104. [More Information]
• Tabatabaei, F., Sarsari, I., Ghavami, B., Bafekry, A., Stampfl, C. (2022). Quantum conductance of MoS 2 armchair strained nanoribbons: a theoretical study. Applied Physics A, 128(11). [More Information]
• Islam, M., Mia, I., Islam, A., Stampfl, C., Park, J. (2022). Temperature and interlayer coupling induced thermal transport across graphene/2D-SiC van der Waals heterostructure. Scientific Reports, 12(1), 761. [More Information]
• Liang, Y., Cui, X., Li, F., Stampfl, C., Ringer, S., Huang, J., Zheng, R. (2022). Trapped-Hydrogen-Induced Energy Loss in Tin-Based Hybrid Perovskite Solar Cells. Physical Review Applied, 18(3). [More Information]
• Zamil, M., Islam, M., Stampfl, C., Park, J. (2022). Tribo-Piezoelectricity in Group III Nitride Bilayers: A Density Functional Theory Investigation. ACS Applied Materials and Interfaces. [More Information]
• Ferdous, N., Islam, M., Biney, J., Stampfl, C., Park, J. (2022). Two-dimensional SiC/AlN based type-II van der Waals heterobilayer as a promising photocatalyst for overall water disassociation. Scientific Reports, 12(1). [More Information]
• Islam, A., Islam, M., Mim, N., Akbar, M., Hasan, M., Islam, M., Stampfl, C., Park, J. (2022). Vacancy-Induced Thermal Transport and Tensile Mechanical Behavior of Monolayer Honeycomb BeO. ACS Omega, 7(5), 4525-4537. [More Information]

2021

• Bafekry, A., Stampfl, C., Faraji, M., Yagmurcukardes, M., Fadlallah, M., Jappor, H., Ghergherehchi, M., Feghhi, S. (2021). A Dirac-semimetal two-dimensional BeN4: Thickness-dependent electronic and optical properties. Applied Physics Letters, 118(20), 1-5. [More Information]
• Haidar, E., Tawfik, S., Stampfl, C., Hirao, K., Yoshizawa, K., Nakajima, T., Soliman, K., El-Nahas, A. (2021). Attenuation of Redox Switching and Rectification in Azulenequinones/Hydroquinones after B and N Doping: A First-Principles Investigation. Advanced Theory and Simulations, 4(1), 2000203. [More Information]
• Conquest, O., Roman, T., Marianov, A., Kochubei, A., Jiang, Y., Stampfl, C. (2021). Calculating Entropies of Large Molecules in Aqueous Phase. Journal of Chemical Theory and Computation, 17(12), 7753-7771. [More Information]
• Ding, J., Wang, L., Wu, P., Li, A., Li, W., Stampfl, C., Liao, X., Haynes, B., Han, X., Huang, J. (2021). Confined Ru Nanocatalysts on Surface to Enhance Ammonia Synthesis: An In situ ETEM Study. ChemCatChem, 13(2), 534-538.
• Bafekry, A., Stampfl, C., Naseri, M., Fadlallah, M., Faraji, M., Ghergherehchi, M., Gogova, D., Feghhi, S. (2021). Effect of electric field and vertical strain on the electro-optical properties of the MoSi2N4bilayer: A first-principles calculation. Journal of Applied Physics, 129(15), 155103. [More Information]
• Liang, Y., Cui, X., Li, F., Stampfl, C., Ringer, S., Zheng, R. (2021). Electrode-induced impurities in tin halide perovskite solar cell material CsSnBr3 from first principles. npj Computational Materials, 7(1), 63. [More Information]
• Liang, Y., Cui, X., Li, F., Stampfl, C., Ringer, S., Zheng, R. (2021). First-principles investigation of intrinsic point defects in perovskite CsSnBr3. Physical Review Materials, 5(3), 35405. [More Information]
• Liang, Y., Cui, X., Li, F., Stampfl, C., Huang, J., Ringer, S., Zheng, R. (2021). Hydrogen-Anion-Induced Carrier Recombination in MAPbI3Perovskite Solar Cells. Journal of Physical Chemistry Letters, 12(43), 10677-10683. [More Information]
• Zhang, P., Wang, Z., Hou, X., Lu, J., Xu, X., Stampfl, C., Hu, C. (2021). Mechanistic studies of oxygen reduction and evolution reactions on Ni3S2 surfaces. Applied Catalysis A: General, 624, 118324. [More Information]
• Marianov, A., Kochubei, A., Roman, T., Conquest, O., Stampfl, C., Jiang, Y. (2021). Modeling and Experimental Study of the Electron Transfer Kinetics for Non-ideal Electrodes Using Variable-Frequency Square Wave Voltammetry. Analytical Chemistry, 93(29), 10175-10186. [More Information]
• Berhane, A., Baldwin, C., Liang, K., Moshkani, M., Lustri, C., Downes, J., Stampfl, C., Mildren, R. (2021). Morphogenesis of mesoscopic surface patterns formed in polarized two-photon etching of diamond. Carbon, 173, 271-285. [More Information]
• Hosen, K., Islam, M., Stampfl, C., Park, J. (2021). Numerical Analysis of Gate-all-around HfO2/TiO2/HfO2 High-K Dielectric Based WSe2 NCFET with Reduced Sub-threshold Swing and High On/Off Ratio. IEEE Access, 9, 116254-1-116264-11. [More Information]
• Bafekry, A., Fadlallah, M., Faraji, M., Hieu, N., Jappor, H., Stampfl, C., Ang, Y., Ghergherehchi, M. (2021). Puckered Penta-like PdPX (X = O, S, Te) Semiconducting Nanosheets: First-Principles Study of the Mechanical, Electro-Optical, and Photocatalytic Properties. ACS Applied Materials and Interfaces. [More Information]
• Marianov, A., Kochubei, A., Roman, T., Conquest, O., Stampfl, C., Jiang, Y. (2021). Resolving deactivation pathways of Co porphyrin-based electrocatalysts for CO2 reduction in aqueous medium. ACS Catalysis, 11(6), 3715-3729. [More Information]
• Bafekry, A., Shahrokhi, M., Shafique, A., Jappor, H., Fadlallah, M., Stampfl, C., Ghergherehchi, M., Mushtaq, M., Feghhi, S., Gogova, D. (2021). Semiconducting chalcogenide alloys based on the (Ge, Sn, Pb) (S, Se, Te) formula with outstanding properties: A first-principles calculation study. ACS Omega, 6(14), 9433-9441. [More Information]
• Islam, M., Zamil, M., Mojumder, M., Stampfl, C., Park, J. (2021). Strong tribo-piezoelectric effect in bilayer indium nitride (InN). Scientific Reports, 11(1), 18669. [More Information]
• Islam, M., Islam, M., Mitul, A., Mojumder, M., Islam, A., Stampfl, C., Park, J. (2021). Superior tunable photocatalytic properties for water splitting in two dimensional GeC/SiC van der Waals heterobilayers. Scientific Reports, 11(1), 17739. [More Information]
• Islam, A., Islam, M., Islam, M., Stampfl, C., Park, J. (2021). Thermal transport in monolayer zinc-sulfide: Effects of length, temperature and vacancy defects. Nanotechnology, 32(43), 435703. [More Information]
• Yang, X., Xu, X., Hou, X., Zhang, P., Mi, J., Xiao, B., Huang, J., Stampfl, C. (2021). Transition metal-doped tetra-MoN2 monolayers as an electrochemical catalyst for CO2 reduction: A density functional theory study. Catalysis Communications, 149, 106212. [More Information]
• Haidar, E., Tawfik, S., Stampfl, C. (2021). Twist-Dependent Electron Charge Transfer and Transport in Phosphorene-Graphene Heterobilayers. The Journal of Physical Chemistry C, 125(46), 25886-25897. [More Information]
• Bafekry, A., Karbasizadeh, S., Stampfl, C., Faraji, M., Hoat, D., Sarsari, I., Feghhi, S., Ghergherehchi, M. (2021). Two-dimensional Janus semiconductor BiTeCl and BiTeBr monolayers: a first-principles study on their tunable electronic propertiesviaan electric field and mechanical strain. Physical Chemistry Chemical Physics, 23(28), 15216-15223. [More Information]

2020

• Bafekry, A., Stampfl, C., Farjami Shayesteh, S. (2020). A First-Principles Study of C3N Nanostructures: Control and Engineering of the Electronic and Magnetic Properties of Nanosheets, Tubes and Ribbons. ChemPhysChem, 21(2), 164-174. [More Information]
• Bafekry, A., Stampfl, C., Ghergherehchi, M., Farjami Shayesteh, S. (2020). A first-principles study of the effects of atom impurities, defects, strain, electric field and layer thickness on the electronic and magnetic properties of the C2N nanosheet. Carbon, 157, 371-384. [More Information]
• Bafekry, A., Stampfl, C. (2020). Band-gap control of graphenelike borocarbonitride g-BC6 N bilayers by electrical gating. Physical Review B, 102(19), 195411. [More Information]
• Ling, H., Wang, Z., Wang, L., Stampfl, C., Wang, D., Chen, J., Huang, J. (2020). Composition-structure-function correlation of Ca/Zn/AlOxcatalysts for theketonization of acetic acid. Catalysis Today, 351, 58-67. [More Information]
• Bafekry, A., Stampfl, C., Akgenc, B., Ghergherehchi, M. (2020). Control of C3N4 and C4N3 carbon nitride nanosheets' electronic and magnetic properties through embedded atoms. Physical Chemistry Chemical Physics, 22(4), 2249-2261. [More Information]
• Bafekry, A., Stampfl, C., Peeters, F. (2020). Dirac half-metallicity of Thin PdCl3 Nanosheets: Investigation of the Effects of External Fields, Surface Adsorption and Defect Engineering on the Electronic and Magnetic Properties. Scientific Reports, 10(1), 213. [More Information]
• Bafekry, A., Stampfl, C., Akgenc, B., Mortazavi, B., Ghergherehchi, M., Nguyen, C. (2020). Embedding of atoms into the nanopore sites of the C6N6 and C6N8 porous carbon nitride monolayers with tunable electronic properties. Physical Chemistry Chemical Physics, 22(11), 6418-6433. [More Information]
• Islam, M., Mia, I., Ahammed, S., Stampfl, C., Park, J. (2020). Exceptional in-plane and interfacial thermal transport in graphene/2D-SiC van der Waals heterostructures. Scientific Reports, 10(1), 22050. [More Information]
• Obeid, M., Stampfl, C., Bafekry, A., Guan, Z., Jappor, H., Nguyen, C., Naseri, M., Hoat, D., Hieu, N., Krauklis, A., et al (2020). First-principles investigation of nonmetal doped single-layer BiOBr as a potential photocatalyst with a low recombination rate. Physical Chemistry Chemical Physics, 22(27), 15354-15364. [More Information]
• Collinge, G., Groden, K., Stampfl, C., McEwen, J. (2020). Formulation of Multicomponent Lattice Gas Model Cluster Expansions Parameterized on Ab Initio Data: An Introduction to the Ab Initio Mean-Field Augmented Lattice Gas Modeling Code. The Journal of Physical Chemistry C, 124(5), 2923-2938. [More Information]
• Fang, R., Cui, X., Stampfl, C., Ringer, S., Zheng, R. (2020). High mobility in alpha-phosphorene isostructures with low deformation potential. Physical Chemistry Chemical Physics, 22(4), 2276-2282. [More Information]
• Wang, Z., Jiang, Y., Stampfl, C., Baiker, A., Hunger, M., Huang, J. (2020). NMR spectroscopic characterization of flame-made amorphous silica-alumina for cyclohexanol and glyceraldehyde conversion. ChemCatChem, 12(1), 287-293. [More Information]
• Bafekry, A., Nguyen, C., Stampfl, C., Akgenc, B., Ghergherehchi, M. (2020). Oxygen Vacancies in the Single Layer of Ti2CO2 MXene: Effects of Gating Voltage, Mechanical Strain, and Atomic Impurities. Physica Status Solidi. B: Basic Research, 257(12), 2000343. [More Information]
• Fronzi, M., Bishop, J., Martin, A., Assadi, M., Regan, B., Stampfl, C., Aharonovich, I., Ford, M., Toth, M. (2020). Role of knock-on in electron beam induced etching of diamond. Carbon, 164, 51-58. [More Information]
• Bafekry, A., Stampfl, C., Ghergherehchi, M. (2020). Strain, electric-field and functionalization induced widely tunable electronic properties in MoS2/BC3, /C3N and /C3N4 van der Waals heterostructures. Nanotechnology, 31(29), 295202. [More Information]
• Bafekry, A., Stampfl, C., Peeters, F. (2020). The Electronic, Optical, and Thermoelectric Properties of Monolayer PbTe and the Tunability of the Electronic Structure by External Fields and Defects. Physica Status Solidi. B: Basic Research, 257(6), 2000182. [More Information]
• Zhang, P., Xu, X., Song, E., Hou, X., Yang, X., Mi, J., Huang, J., Stampfl, C. (2020). Transition metal-doped α- borophene as potential oxygen and hydrogen evolution electrocatalyst: A density functional theory study. Catalysis Communications, 144, 1-4. [More Information]
• Bafekry, A., Stampfl, C., Nguyen, C., Ghergherehchi, M., Mortazavi, B. (2020). Tunable electronic properties of the dynamically stable layered mineral Pt2 HgSe (Jacutingaite). Physical Chemistry Chemical Physics, 22(42), 24471-24479. [More Information]

2019

• Zhang, P., Yang, X., Hou, X., Mi, J., Yuan, Z., Huang, J., Stampfl, C. (2019). Active sites and mechanism of the direct conversion of methane and carbon dioxide to acetic acid over the zinc-modified H-ZSM-5 zeolite. Catalysis Science and Technology, 9(22), 6297-6307. [More Information]
• Wang, J., Chen, X., Zhang, A., Bai, D., Tang, G., Zhang, J., Stampfl, C. (2019). Band alignment of nonpolar (10(1)over-bar0) ZnO on (112) LaAlO3. Solid State Communications, 287, 23-26. [More Information]
• Chu, Z., Stampfl, C., Duan, X. (2019). Boron-Doped g-C6N6 Layer as a Metal-Free Photoelectrocatalyst for N2 Reduction Reaction. The Journal of Physical Chemistry C, 123(47), 28739-28743. [More Information]
• Zeng, X., Wang, Z., Ding, J., Wang, L., Jiang, Y., Stampfl, C., Hunger, M., Huang, J. (2019). Catalytic arene alkylation over H-Beta zeolite influence of zeolite shape selectivity and reactant nucleophilicity. Journal of Catalysis, 380, 9-20. [More Information]
• Wu, P., Tao, Y., Ling, H., Chen, Z., Ding, J., Zeng, X., Liao, X., Stampfl, C., Huang, J. (2019). Cooperation of Ni and CaO at Interface for CO2 Reforming of CH4: A Combined Theoretical and Experimental Study. ACS Catalysis, 9(11), 10060-10069. [More Information]
• Tawfik, S., Isayev, O., Stampfl, C., Shapter, J., Winkler, D., Ford, M. (2019). Efficient Prediction of Structural and Electronic Properties of Hybrid 2D Materials Using Complementary DFT and Machine Learning Approaches. Advanced Theory and Simulations, 2(1). [More Information]
• Haidar, E., Tawfik, S., Stampfl, C., Hirao, K., Yoshizawa, K., El-Demerdash, S., Nakajima, T., El-Nahas, A. (2019). Electronic transport investigation of redox-switching of azulenequinones/hydroquinones: Via first-principles studies. Physical Chemistry Chemical Physics, 21(32), 17859-17867. [More Information]
• Bafekry, A., Stampfl, C., Shayesteh, S., Peeters, F. (2019). Exploiting the Novel Electronic and Magnetic Structure of C3N via Functionalization and Conformation. Advanced Electronic Materials, 5(12), 1-17. [More Information]
• Haque, E., Hossain, M., Stampfl, C. (2019). First-principles prediction of phonon-mediated superconductivity in XBC (X = Mg, Ca, Sr, Ba). Physical Chemistry Chemical Physics, 21(17), 8767-8773. [More Information]
• Zhang, P., Yang, X., Hou, X., Xu, X., Xiao, B., Huang, J., Stampfl, C. (2019). Metal-bipyridine complexes as electrocatalysts for the reduction of CO2: A density functional theory study. Physical Chemistry Chemical Physics, 21(42), 23742-23748. [More Information]
• Fang, R., Cui, X., Stampfl, C., Ringer, S., Zheng, R. (2019). Negative Poisson's ratio in 2D life-boat structured crystals. Nanoscale Advances, 1(3), 1117-1123. [More Information]
• Calderon, L., Montoya, A., Soon, A., Stampfl, C. (2019). Non-dissociative adsorption of glycerol on the (111) surface of Ni and Pt-based metallic systems: Hints on reforming activity from d-band center. Molecular Catalysis, 474, 1-14. [More Information]
• Weston, L., Downes, J., Baldwin, C., Granados, E., Tawfik, S., Cui, X., Stampfl, C., Mildren, R. (2019). Photochemical Etching of Carbonyl Groups from a Carbon Matrix: The (001) Diamond Surface. Physical Review Letters, 122(1), 1-5. [More Information]
• Lee, T., Lee, Y., Palotás, K., Lee, G., Stampfl, C., Soon, A. (2019). Polymorphic expressions of ultrathin oxidic layers of Mo on Au(111). Nanoscale, 11(13), 6023-6035. [More Information]
• Haque, E., Stampfl, C., Hossain, M. (2019). Prediction of the fundamental properties of novel Be-B-Ta-based ternary compounds from first-principles calculations. Physical Review Materials, 3(8), 1-10. [More Information]
• Wang, J., Xue, M., Liu, H., Yuan, M., Bai, D., Tang, G., Zhang, J., Stampfl, C. (2019). Stability and band offsets between GaAs semiconductor and CeO2 gate dielectric. AIP Advances, 9(2), 025117-1-025117-7. [More Information]
• Fang, R., Cui, X., Khan, M., Stampfl, C., Ringer, S., Zheng, R. (2019). Strain-Engineered Ultrahigh Mobility in Phosphorene for Terahertz Transistors. Advanced Electronic Materials, 5(3), 1-8. [More Information]
• Wang, Z., Jiang, Y., Jin, F., Stampfl, C., Hunger, M., Baiker, A., Huang, J. (2019). Strongly enhanced acidity and activity of amorphous silica–alumina by formation of pentacoordinated AlV species. Journal of Catalysis, 372, 1-7. [More Information]
• Stampfl, C., Liu, J., Xue, M., Bai, D., Wang, J. (2019). Structural stability and band alignment in the c-plane ZnO/GaN heterostructure. Semiconductor Science and Technology, 34(9), 1-8. [More Information]
• Liu, H., Wu, P., Li, H., Chen, Z., Wang, L., Zeng, X., Zhu, Y., Jiang, Y., Liao, X., Haynes, B., Stampfl, C., Huang, J., et al (2019). Unravelling the Effects of Layered Supports on Ru Nanoparticles for Enhancing N2 Reduction in Photocatalytic Ammonia Synthesis. Applied Catalysis B: Environmental, 259, 1-7. [More Information]

2018

• Wang, Z., Ling, H., Shi, J., Stampfl, C., Yu, A., Hunger, M., Huang, J. (2018). Acidity enhanced [Al]MCM-41 via ultrasonic irradiation for the Beckmann rearrangement of cyclohexanone oxime to epsilon-caprolactam. Journal of Catalysis, 358, 71-79. [More Information]
• Liu, H., Wang, H., Liu, Z., Ling, H., Zhou, C., Li, H., Stampfl, C., Liao, X., Wang, J., Shi, X., Huang, J. (2018). Confinement Impact for the Dynamics of Supported Metal Nanocatalyst. Small, 14(29), 1801586 (1)-1801586 (6). [More Information]
• Ba, D., Liu, H., Zhang, A., Wang, J., Tang, G., Zhang, J., Stampfl, C. (2018). Effect of an Al-adlayer in the c-plane ZnO/AlN heterostructure. EPL, 122, 26003-p1-26003-p6. [More Information]
• Tawfik, S., Gould, T., Stampfl, C., Ford, M. (2018). Evaluation of van der Waals density functionals for layered materials. Physical Review Materials, 2(3), 034005-1-034005-6. [More Information]
• Zhang, P., Yang, X., Gao, W., Hu, X., Mi, J., Liu, L., Huang, J., Dong, M., Stampfl, C. (2018). First-principles design of bifunctional oxygen reduction and evolution catalysts through bimetallic centers in metal-organic frameworks. Catalysis Science and Technology, 8(14), 3666-3674. [More Information]
• Wang, Z., Jiang, Y., Zhang, Y., Shi, J., Stampfl, C., Hunger, M., Huang, J. (2018). Identification of Vicinal Silanols and Promotion of Their Formation on MCM-41 via Ultrasonic Assisted One-Step Room-Temperature Synthesis for Beckmann Rearrangement. Industrial and Engineering Chemistry Research, 57(16), 5550-5557. [More Information]
• Weston, L., Stampfl, C. (2018). Machine learning the band gap properties of kesterite I2-II-IV- V4 quaternary compounds for photovoltaics applications. Physical Review Materials, 2(8), 085407-1-085407-7. [More Information]
• Fronzi, M., Tawfik, S., Stampfl, C., Ford, M. (2018). Magnetic properties of stoichiometric and defective Co9S8. Physical Chemistry Chemical Physics, 20(4), 2356-2362. [More Information]
• Cousland, G., Cui, X., Smith, A., Stampfl, A., Stampfl, C. (2018). Mechanical properties of zirconia, doped and undoped yttria-stabilized cubic zirconia from first-principles. Journal of Physics and Chemistry of Solids, 122, 51-71. [More Information]
• Bray, J., Collinge, G., Stampfl, C., Wang, Y., McEwen, J. (2018). Predicting the Electric Field Effect on the Lateral Interactions Between Adsorbates: O/Fe(100) from First Principles. Topics in Catalysis, 61(9-11), 763-775. [More Information]
• Li, J., Chen, X., Wu, S., Tang, G., Zhang, J., Stampfl, C. (2018). Stability and band offsets between c -plane ZnO semiconductor and LaAlO3 gate dielectric. Journal of Applied Physics, 123(11), 115302-1-115302-9. [More Information]
• Wang, J., Chen, X., Wu, S., Bai, D., Tang, G., Zhang, J., Stampfl, C. (2018). Stability and band offsets of nonpolar (1120) ZnO on (001) LaAlO3. Vacuum, 150, 29-34. [More Information]
• Tawfik, S., Stampfl, C., Ford, M. (2018). Superconductivity in intercalated buckled two-dimensional materials: KGe2. Physical Chemistry Chemical Physics, 20(37), 24027-24032. [More Information]
• Mai, H., Cui, X., Stampfl, C., Ringer, S. (2018). The role of vacancies in electric field mediated graphene oxide reduction. Applied Physics Letters, 113(7), 073103. [More Information]
• Tawfik, S., Reimers, J., Stampfl, C., Ford, M. (2018). van der Waals Forces Control the Internal Chemical Structure of Monolayers within the Lamellar Materials CuInP2S6 and CuBiP2Se6. The Journal of Physical Chemistry C, 122(39), 22675-22687. [More Information]

2017

• Weston, L., Janotti, A., Cui, X., Stampfl, C., Van de Walle, C. (2017). Acceptor doping in the proton conductor SrZrO3. Physical Chemistry Chemical Physics, 19(18), 11485-11491. [More Information]
• Bai, D., Wang, J., Stampfl, C., Wu, S., Liu, H., Tang, G. (2017). Band offsets in La2O3/InN heterostructures. Solid State Communications, 265, 19-22. [More Information]
• Wang, Z., Wang, L., Zhou, Z., Zhang, Y., Li, H., Stampfl, C., Liang, C., Huang, J. (2017). Benzylation of Arenes with Benzyl Chloride over H-Beta Zeolite: Effects from Acidity and Shape-Selectivity. The Journal of Physical Chemistry C, 121(28), 15248-15255. [More Information]
• Kratzer, P., Tawfik, S., Cui, X., Stampfl, C. (2017). Detection of adsorbed transition-metal porphyrins by spin-dependent conductance of graphene nanoribbon. RSC Advances, 7(46), 29112-29121. [More Information]
• Tawfik, S., Ali, S., Fronzi, M., Kianinia, M., Tran, T., Stampfl, C., Aharonovich, I., Toth, M., Ford, M. (2017). First-principles investigation of quantum emission from hBN defects. Nanoscale, 9(36), 13575-13582. [More Information]
• Mananghaya, M., Santos, G., Yu, D., Stampfl, C. (2017). Hydrogen Adsorption on Nearly Zigzag-Edged Nanoribbons: A Density Functional Theory Study. Scientific Reports, 7(1), 1-11. [More Information]
• Tawfik, S., Weston, L., Cui, X., Ringer, S., Stampfl, C. (2017). Near-Perfect Spin Filtering and Negative Differential Resistance in an Fe(II)S Complex. Journal of Physical Chemistry Letters, 8(10), 2189-2194. [More Information]
• Wang, J., Pu, L., Han, Y., Wu, S., Tang, G., Guo, S., Stampfl, C. (2017). Stability and band offsets between Si and LaAlO3. European Physical Journal B, 90(9), 1-8. [More Information]
• Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2017). TDDFT Study of the Optical Excitation of Nucleic Acid Bases-C60 Complexes. The Journal of Physical Chemistry A, 121(47), 9058-9063. [More Information]
• Kim, C., Yoo, S., Bahr, D., Stampfl, C., Soon, A. (2017). Uncovering the Thermo-Kinetic Origins of Phase Ordering in Mixed-Valence Antimony Tetroxide by First-Principles Modeling. Inorganic Chemistry, 56(11), 6545-6550. [More Information]

2016

• Wang, Z., Jiang, Y., Lafon, O., Trebosc, J., Kim, K., Stampfl, C., Baiker, A., Amoureux, J., Huang, J. (2016). Bronsted acid sites based on penta-coordinated aluminum species. Nature Communications, 7, 1-5. [More Information]
• Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2016). Communication: Electrical rectification of C59N: The role of anchoring and doping sites. Journal of Chemical Physics, 144(2), 1-5. [More Information]
• Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2016). Endohedral metallofullerenes, M@C60 (M = Ca, Na, Sr): selective adsorption and sensing of open-shell NOx gases. Physical Chemistry Chemical Physics, 18(31), 21315-21321. [More Information]
• Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2016). Enhanced oscillatory rectification and negative differential resistance in pentamantane diamondoid-cumulene systems. Nanoscale, 8(6), 3461-3466. [More Information]
• Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2016). Large spin-filtering effect in Ti-doped defective zigzag graphene nanoribbon. Physical Chemistry Chemical Physics, 18(24), 16224-16228. [More Information]
• Weston, L., Cui, X., Ringer, S., Stampfl, C. (2016). Mechanism for strong magnetoelectric coupling in dilute magnetic ferroelectrics. Physical Review B, 94(18), 1-8. [More Information]
• Weston, L., Cui, X., Ringer, S., Stampfl, C. (2016). Multiferroic crossover in perovskite oxides. Physical Review B, 93(16), 1-11. [More Information]
• Kim, C., Soon, A., Stampfl, C. (2016). Unraveling the origins of conduction band valley degeneracies in Mg2Si1-xSnx thermoelectrics. Physical Chemistry Chemical Physics, 18(2), 939-946. [More Information]

2015

• Weston, L., Cui, X., Ringer, S., Stampfl, C. (2015). Bistable Magnetism and Potential for Voltage-Induced Spin Crossover in Dilute Magnetic Ferroelectrics. Physical Review Letters, 114(24), 1-4. [More Information]
• Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2015). High On/Off Conductance Switching Ratio via H-Tautomerization in Quinone. Journal of Chemical Theory and Computation, 11(9), 4154-4158. [More Information]
• Jones, T., Rocha, T., Knop-Gericke, A., Stampfl, C., Schlögl, R., Piccinin, S. (2015). Insights into the Electronic Structure of the Oxygen Species Active in Alkene Epoxidation on Silver. ACS Catalysis, 5(10), 5846-5850. [More Information]
• Lyle, M., Warschkow, O., Delley, B., Stampfl, C. (2015). Molecular adsorption and methanol synthesis on the oxidized Cu/ZnO(0001) surface. Surface Science, 641, 97-104. [More Information]
• Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2015). Multiple CO2 capture in stable metal-doped graphene: a theoretical trend study. RSC Advances, 5(63), 50975-50982. [More Information]
• Tawfik, S., Cui, X., Carter, D., Ringer, S., Stampfl, C. (2015). Sensing sulfur-containing gases using titanium and tin decorated zigzag graphene nanoribbons from first-principles. Physical Chemistry Chemical Physics, 17(10), 6925-6932. [More Information]
• Weston, L., Janotti, A., Cui, X., Himmetoglu, B., Stampfl, C., Van de Walle, C. (2015). Structural and electronic properties of SrZrO3 and Sr(Ti,Zr) O3 alloys. Physical Review B, 92(8), 1-7. [More Information]
• Jones, T., Rocha, T., Knop-Gericke, A., Stampfl, C., Schlogl, R., Piccinin, S. (2015). Thermodynamic and spectroscopic properties of oxygen on silver under an oxygen atmosphere. Physical Chemistry Chemical Physics, 17(14), 9288-9312. [More Information]

2014

• Cousland, G., Cui, X., Smith, A., Stampfl, C., Wong, L., Tayebjee, M., Yu, D., Triani, G., Evans, P., Ruppender, H., Stampfl, A., et al (2014). A medium-energy photoemission and ab-initio investigation of cubic yttria-stabilised zirconia. Journal of Applied Physics, 115(14), 1-11. [More Information]
• Jones, T., Rocha, T., Knop-Gericke, A., Stampfl, C., Schlogl, R., Piccinin, S. (2014). Adsorbate induced vacancy formation on silver surfaces. Physical Chemistry Chemical Physics, 16(19), 9002-9014. [More Information]
• Fronzi, M., Piccinin, S., Delley, B., Traversa, E., Stampfl, C. (2014). CHx adsorption (x = 1-4) and thermodynamic stability on the CeO2(111) surface: A first-principles investigation. RSC Advances, 4(24), 12245-12251. [More Information]
• Weston, L., Cui, X., Ringer, S., Stampfl, C. (2014). Density-functional prediction of a surface magnetic phase in SrTiO3/LaAlO3 heterostructures induced by al vacancies. Physical Review Letters, 113(18), 1-5. [More Information]
• Cousland, G., Cui, X., Ringer, S., Smith, A., Stampfl, A., Stampfl, C. (2014). Electronic and vibrational properties of yttria-stabilised zirconia from first-principles for 10-40 mol% Y2O3. Journal of Physics and Chemistry of Solids, 75(11), 1252-1264. [More Information]
• Weston, L., Janotti, A., Cui, X., Stampfl, C., Van de Walle, C. (2014). Hybrid functional calculations of point defects and hydrogen in SrZrO3. Physical Review B, 89(18), 184109-1-184109-8. [More Information]
• Cousland, G., Mole, R., Elcombe, M., Cui, X., Smith, A., Stampfl, C., Stampfl, A. (2014). Investigation of the vibrational properties of cubic yttria-stabilized zirconia: A combined experimental and theoretical study. Journal of Physics and Chemistry of Solids, 75(3), 351-357. [More Information]
• Richter, N., Kim, C., Stampfl, C., Soon, A. (2014). Re-visiting the O/Cu(111) system-when metastable surface oxides could become an issue!. Physical Chemistry Chemical Physics, 16(48), 26735-26740. [More Information]
• Szlachetko, J., Sá, J., Nachtegaal, M., Hartfelder, U., Dousse, J., Hoszowska, J., Abreu Fernandes, D., Shi, H., Stampfl, C. (2014). Real time determination of the electronic structure of unstable reaction intermediates during Au2O3 reduction. Journal of Physical Chemistry Letters, 5(1), 80-84. [More Information]
• Li, C., Winzer, T., Walsh, A., Yan, B., Stampfl, C., Soon, A. (2014). Stacking-dependent energetics and electronic structure of ultrathin polymorphic V2VI3 topological insulator nanofilms. Physical Review B, 90(7), 1-7. [More Information]

2013

• Soon, A., Wallman, J., Delley, B., Stampfl, C. (2013). Early transition metal dopants in cuprous oxide: To spin or not to spin. Current Applied Physics, 13(8), 1707-1712. [More Information]
• Cui, X., Li, L., Zheng, R., Liu, Z., Stampfl, C., Ringer, S. (2013). Graphene based dots and antidots: a comparative study from first principles. Journal of Nanoscience and Nanotechnology, 13(2), 1251-1255. [More Information]
• Fair, K., Cui, X., Li, L., Shieh, C., Zheng, R., Liu, Z., Delley, B., Ford, M., Ringer, S., Stampfl, C. (2013). Hydrogen adsorption capacity of adatoms on double carbon vacancies of graphene: A trend study from first principles. Physical Review B, 87(1), 1-7. [More Information]
• Fernandez Hevia, D., Stampfl, C., Viñes, F., Illas, F. (2013). Microscopic origin of n-type behavior in Si-doped AlN. Physical Review B, 88(8), 1-6. [More Information]
• Zhang, R., Kim, C., Yu, B., Stampfl, C., Soon, A. (2013). Mitigation of CO poisoning on functionalized Pt-TiN surfaces. Physical Chemistry Chemical Physics, 15(44), 19450-19456. [More Information]
• Jones, T., Piccinin, S., Stampfl, C. (2013). Relativity and the nobility of gold. Materials Chemistry and Physics, 141(1), 14-17. [More Information]

2012

• Zhang, R., Kim, C., Delley, B., Stampfl, C., Soon, A. (2012). A first-principles study of ultrathin nanofilms of MgO-supported TiN. Physical Chemistry Chemical Physics, 14(7), 2462-2467. [More Information]
• Weston, L., Cui, X., Delley, B., Stampfl, C. (2012). Band offsets and polarization effects in wurtzite ZnO/Mg 0.25 Zn 0.75 O superlattices from first principles. Physical Review B, 86(20), 1-9. [More Information]
• Lee, T., Delley, B., Stampfl, C., Soon, A. (2012). Environment-dependent nanomorphology of TiN: the influence of surface vacancies. Nanoscale, 4(16), 5183-5188. [More Information]
• Cui, X., Soon, A., Phillips, A., Zheng, R., Liu, Z., Delley, B., Ringer, S., Stampfl, C. (2012). First principles study of 3d transition metal doped Cu3N. Journal of Magnetism and Magnetic Materials, 324(19), 3138-3143. [More Information]
• Fulcher, B., Cui, X., Delley, B., Stampfl, C. (2012). Hardness analysis of cubic metal mononitrides from first principles. Physical Review B, 85(18), 184106-1-184106-9. [More Information]
• Li, L., Guo, Y., Cui, X., Zheng, R., Ohtani, K., Kong, C., Ceguerra, A., Moody, M., Ye, J., Tan, H., Stampfl, C., Ringer, S., et al (2012). Magnetism of Co-doped ZnO epitaxially grown on a ZnO substrate. Physical Review B, 85(17), 1-8. [More Information]
• Lee, T., Lee, S., Kim, Y., Jang, W., Oh, J., Baik, H., Stampfl, C., Soon, A., Myoung, J. (2012). Playing with Dimensions: Rational Design for Heteroepitaxial p-n Junctions. Nano Letters, 12(1), 68-76. [More Information]
• Stampfl, C., Freeman, A. (2012). Structure and stability of transition metal nitride interfaces from first-principles: AlN/VN, AlN/TiN, and VN/TiN. Applied Surface Science, 258(15), 5638-5645. [More Information]
• Zhang, R., Lee, T., Yu, B., Stampfl, C., Soon, A. (2012). The role of titanium nitride supports for single-atom platinum-based catalysts in fuel cell technology. Physical Chemistry Chemical Physics, 14(48), 16552-16557. [More Information]
• Carter, D., Fuchs, M., Stampfl, C. (2012). Vacancies in GaN bulk and nanowires: Effect of self-interaction corrections. Journal of Physics: Condensed Matter, 24(25), 1-8. [More Information]

2011

• Shieh, C., Cui, X., Delley, B., Stampfl, C. (2011). Built-in electric fields and valence band offsets in InN/GaN(0001) superlattices: First-principles investigations. Journal of Applied Physics, 109(8), 083721-1-083721-8. [More Information]
• Warschkow, O., Chuasiripattana, K., Lyle, M., Delley, B., Stampfl, C. (2011). Cu/ZnO(0001) under oxidating and reducing conditions: A first-principles survey of surface structures. Physical Review B, 84, 125311-1-125311-25. [More Information]
• Duan, X., Stampfl, C., Bilek, M., McKenzie, D., Wei, S. (2011). Design of shallow acceptors in ZnO through early transition metals codoped with N acceptors. Physical Review B, 83(8), 085202-1-085202-8. [More Information]
• Cui, X., Zheng, R., Liu, Z., Li, L., Delley, B., Stampfl, C., Ringer, S. (2011). Magic numbers of nanoholes in graphene: Tunable magnetism and semiconductivity. Physical Review B, 84(12), 125410-1-125410-7. [More Information]
• Cui, X., Zheng, R., Liu, Z., Li, L., Stampfl, C., Ringer, S. (2011). Quantification of graphene based core/shell quantum dots from first principles. Applied Physics Letters, 99(18), 183102-1-183102-3. [More Information]

2010

• Alterawneh, M., Radny, M., Smith, P., Mackie, J., Kennedy, E., Dlugogorski, B., Soon, A., Stampfl, C. (2010). Adsorption of 2-chlorophenol on Cu2O(111)-Cu-CUS: A first-principles density functional study. Applied Surface Science, 256(15), 4764-4770. [More Information]
• Piccinin, S., Zafeiratos, S., Stampfl, C., Hansen, T., Havecker, M., Teschner, D., Bukhtiyarov, V., Girgsdies, F., Knop-Gericke, A., Schlogl, R., et al (2010). Alloy Catalyst in a Reactive Environment: The Example of Ag-Cu Particles for Ethylene Epoxidation. Physical Review Letters, 104(3), 035503-1-035503-4. [More Information]
• Cui, X., Delley, B., Stampfl, C. (2010). Band gap engineering of wurtzite and zinc-blende GaN/AlN superlattices from first principles. Journal of Applied Physics, 108(10), 103701-1-103701-10. [More Information]
• Gladys, M., Kambali, I., Karolewski, M., Soon, A., Stampfl, C., O'Connor, D. (2010). Comparison of hydrogen and deuterium adsorption on Pd(100). Journal of Chemical Physics, 132(2), 024714-1-024714-8. [More Information]
• Cui, X., Carter, D., Fuchs, M., Delley, B., Wei, S., Freeman, A., Stampfl, C. (2010). Continuously tunable band gap in GaN/AlN (0001) superlattices via built-in electric field. Physical Review B, 81(15), 155301-1-155301-5. [More Information]
• Lyle, M., Warschkow, O., Delley, B., Stampfl, C. (2010). Coverage and charge-state dependent adsorption of carbon monoxide on the zinc oxide (0001) surface. Physical Review B, 82(16), 165401-1-165401-9. [More Information]
• Duan, X., Warschkow, O., Soon, A., Delley, B., Stampfl, C. (2010). Density functional study of oxygen on Cu(100) and Cu(110) surfaces. Physical Review B, 81(7), 075430-1-075430-15. [More Information]
• Piccinin, S., Nguyen, N., Stampfl, C., Scheffler, M. (2010). First-principles study of the mechanism of ethylene epoxidation over Ag-Cu particles. Journal of Materials Chemistry, 20(46), 10521-10527. [More Information]
• Stampfl, C., Carter, D. (2010). Gallium Nitride Nanowires. In Klaus D. Sattler (Eds.), Handbook of Nanophysics: Nanotubes and Nanowires, (pp. 18-1-18-17). Florida, USA: CRC Press.
• Stampfl, C., Derry, T., Makau, N. (2010). Interaction of diamond (111)-(1 x 1) and (2 x 1) surfaces with OH: a first principles study. Journal of Physics: Condensed Matter, 22(47), 475005-1-475005-10. [More Information]
• Derry, T., Makau, N., Stampfl, C. (2010). Oxygen adsorption on the (1 x 1) and (2 x 1) reconstructed C(111) surfaces: a density functional theory study. Journal of Physics: Condensed Matter, 22(26), 265007-1-265007-12. [More Information]
• Piccinin, S., Stampfl, C. (2010). Predicting order-disorder phase transitions of O/Pd(111) from ab initio Wang-Landau Monte Carlo calculations. Physical Review B, 81(15), 155427-1-155427-8. [More Information]
• Chuasiripattana, K., Warschkow, O., Delley, B., Stampfl, C. (2010). Reaction intermediates of methanol synthesis and the water-gas-shift reaction on the ZnO(0001) surface. Surface Science, 604(19-20), 1742-1751. [More Information]
• Cui, X., Delley, B., Freeman, A., Stampfl, C. (2010). Tunnel magnetoresistance in trilayer junctions from first principles: Cr - layer doped GaN/AlN/GaN (0 0 0 1). Journal of Magnetism and Magnetic Materials, 322(4), 395-399. [More Information]

2009

• Altarawneh, M., Radny, M., Smith, P., Mackie, J., Kennedy, E., Dlugogorski, B., Soon, A., Stampfl, C. (2009). A first-principles density functional study of chlorophenol adsorption on Cu2O(110):CuO. Journal of Chemical Physics, 130(18), 184505-1-184505-7. [More Information]
• Bohnen, K., Heid, R., Pintschovius, L., Soon, A., Stampfl, C. (2009). Ab initio lattice dynamics and thermal expansion of Cu2O. Physical Review B, 80(13), 134304-1-134304-6. [More Information]
• Piccinin, S., Stampfl, C., Scheffler, M. (2009). Ag-Cu alloy surfaces in an oxidizing environment: A first-principles study. Surface Science, 603(10-12), 1467-1475. [More Information]
• Carter, D., Stampfl, C. (2009). Atomic and electronic structure of single and multiple vacancies in GaN nanowires from first-principles. Physical Review B, 79(19), 195302-1-195302-14. [More Information]
• Duan, X., Stampfl, C., Bilek, M., McKenzie, D. (2009). Codoping of aluminum and gallium with nitrogen in ZnO: A comparative first-principles investigation. Physical Review B, 79(23), 235208-1-235208-9. [More Information]
• Duan, X., Stampfl, C. (2009). Defect complexes and cluster doping of InN: First-principles investigations. Physical Review B, 79(3), 035207-1-035207-16. [More Information]
• Cui, X., Delley, B., Freeman, A., Stampfl, C. (2009). First-principles investigation of Mn -layer doped GaN/AlN/GaN (0001) tunneling junctions. Journal of Applied Physics, 106(4), 043711-1-043711-9. [More Information]
• Das Arulsamy, A., Cui, X., Stampfl, C., Ratnavelu, K. (2009). Magnetoresistivity model and ionization-energy approximation for ferromagnets. Physica Status Solidi. B: Basic Research, 246(5), 1060-1071. [More Information]
• Soon, A., Cui, X., Delley, B., Wei, S., Stampfl, C. (2009). Native defect-induced multifarious magnetism in nonstoichiometric cuprous oxide: First-principles study of bulk and surface properties of Cu2-O. Physical Review B, 79(3), 035205-1-035205-15. [More Information]
• Carter, D., Puckeridge, M., Delley, B., Stampfl, C. (2009). Quantum confinement effects in gallium nitride nanostructures: ab initio investigations. Nanotechnology, 20(42), 425401-1-425401-5. [More Information]
• Fronzi, M., Soon, A., Delley, B., Traversa, E., Stampfl, C. (2009). Stability and morphology of cerium oxide surfaces in an oxidizing environment: A first-principles investigation. Journal of Chemical Physics, 131(10), 104701-1-104701-16. [More Information]
• Duan, X., Stampfl, C. (2009). Vacancies and interstitials in indium nitride: Vacancy clustering and molecular bondlike formation from first principles. Physical Review B, 79(17), 174202-1-174202-9. [More Information]
• Fronzi, M., Piccinin, S., Delley, B., Traversa, E., Stampfl, C. (2009). Water adsorption on the stoichiometric and reduced CeO2(111) surface: a first-principles investigation. Physical Chemistry Chemical Physics, 11(40), 9188-9199. [More Information]

2008

• Zhang, H., Soon, A., Delley, B., Stampfl, C. (2008). Aluminium Absorption on Ir(I I I) at a quarter mono-layer coverage: A first principles study. Applied Surface Science, 254, 7655-7658. [More Information]
• Stampfl, C., Soon, A., Piccinin, S., Shi, H., Zhang, H. (2008). Bridging the temperature and pressure gaps: close-packed transition metal surfaces in an oxygen environment. Journal of Physics: Condensed Matter, 20(18), 184021-1-184021-19. [More Information]
• Cui, X., Medvedeva, J., Delley, B., Freeman, A., Stampfl, C. (2008). Built-in electric field assisted spin injection in Cr and Mn delta-layer doped AlN/GaN(0001) heterostructures from first principles. Physical Review B, 78, 245317-1-245317-15. [More Information]
• Piccinin, S., Stampfl, C., Scheffler, M. (2008). First-principles investigation of Ag-Cu alloy surfaces in an oxidizing environment. Physical Review B, 77(7), 075426-1-075426-9. [More Information]
• Carter, D., Gale, J., Delley, B., Stampfl, C. (2008). Geometry and diameter dependence of the electronic and physical properties of GaN nanowires from first principles. Physical Review B, 77(11), 115349-1-115349-12. [More Information]
• Soon, A., Wong, L., Delley, B., Stampfl, C. (2008). Morphology of copper nanoparticles in a nitrogen atmosphere: A first-principles investigation. Physical Review B, 77(12), 1-13. [More Information]
• Duan, X., Stampfl, C. (2008). Nitrogen vacancies in InN: Vacancy clustering and metallic bonding from first principles. Physical Review B, 77(11), 115207-1-115207-9. [More Information]
• Shi, H., Stampfl, C. (2008). Shape and surface structure of gold nanoparticles under oxidizing conditions. Physical Review B, 77(9), 094127-1-094127-9. [More Information]
• Zhang, H., Soon, A., Delley, B., Stampfl, C. (2008). Stability, structure, and electronic properties of chemisorbed oxygen and thin surface oxides on Ir(111). Physical Review B, 78(4), 045436-1-045436-12. [More Information]
• Das Arulsamy, A., Soon, A., Stampfl, C. (2008). Transport Properties of YBa2Cu3O7 Superconductors and Electronic Structure of Cu2O Surfaces. In L. C. Liang (Eds.), YBCO Superconductor Research Progress, (pp. 11-51). New York: Nova Science Publishers.
• Da Silva, J., Stampfl, C. (2008). Trends in adsorption of noble gases He, Ne, Ar, Kr, and Xe on Pd(111)(√3x√3)R30°: All-electron density-functional calculations. Physical Review B, 77(4), 045401-1-045401-13. [More Information]

2007

• Cui, X., Fernandez Hevia, D., Delley, B., Freeman, A., Stampfl, C. (2007). Embedded clustering in Cr-doped AlN: Evidence for general behavior in dilute magnetic III-nitride semiconductors. Journal of Applied Physics, 101(10), 103917 - 1-103917 - 6. [More Information]
• Shi, H., Stampfl, C. (2007). First-principles investigations of the structure and stability of oxygen adsorption and surface oxide formation at Au(111). Physical Review B, 76(7), 075327 - 1-075327 - 14. [More Information]
• Da Silva, J., Stampfl, C. (2007). Nature of Xenon adsorption on graphite: On-top versus hollow site preference. Physical Review B, 76(8), 085301-1-085301-6. [More Information]
• Cui, X., Delley, B., Freeman, A., Stampfl, C. (2007). Neutral and charged embedded clusters of Mn in doped GaN from first principles. Physical Review B, 76(4), 045201-1-045201-12. [More Information]
• Soon, A., Wong, L., Lee, M., Todorova, M., Delley, B., Stampfl, C. (2007). Nitrogen adsorption and thin surface nitrides on Cu(1 1 1) from first-principles. Surface Science, 601, 4775-4785. [More Information]
• Stampfl, C. (2007). Predicting surface phase transitions from ab initio based statistical mechanics and thermodynamics. Phase Transitions, 80(4-5), 311-332. [More Information]
• Shi, H., Asahi, R., Stampfl, C. (2007). Properties of the gold oxides Au2O3 and Au2O: First-principles investigation. Physical Review B, 75(20), 205125-1-205125-8. [More Information]
• Cui, X., Medvedeva, J., Delley, B., Freeman, A., Stampfl, C. (2007). Spatial distribution and magnetism in poly-Cr-doped GaN from first principles. Physical Review B, 75(15), 155205-1-155205-13. [More Information]
• Soon, A., Todorova, M., Delley, B., Stampfl, C. (2007). Surface oxides of the oxygen–copper system: Precursors to the bulk oxide phase? Surface Science, 601(24), 5809-5813. [More Information]
• Soon, A., Todorova, M., Delley, B., Stampfl, C. (2007). Thermodynamic stability and structure of copper oxide surfaces: A first-principles investigation. Physical Review B, 75(12), 125420-1-25420-9. [More Information]

2006

• Da Silva, J., Stampfl, C., Scheffler, M. (2006). Converged properties of clean metal surfaces by all-electron first-principles calculations. Surface Science, 600(3), 703-715. [More Information]
• Cui, X., Delley, B., Freeman, A., Stampfl, C. (2006). Magnetic metastability in tetrahedrally bonded magnetic III-Nitride semiconductors. Physical Review Letters, 97(1), 016402-1-016402-4. [More Information]
• Soon, A., Stampfl, C., Todorova, M., Delley, B. (2006). Oxygen adsorption and stability of surface oxides on Cu(111): A first-principles investigation. Physical Review B, 73(16), 165424-1-165424-12. [More Information]
• Stampfl, C., Hao, S., Delley, B. (2006). Role of oxygen in TiN(111)/SixNy/TiN(111) interfaces: Implications for superhard nanocrystalline nc-TiN/a-Si3N4 nanocomposites. Physical Review B, 74(3), 035424-1-035424-10. [More Information]
• Stampfl, C., Hao, S., Delley, B. (2006). Structure and properties of TiN(111)/SixNy/TiN(111) interfaces in superhard nanocomposites: First-principles investigations. Physical Review B, 74(3), 035402-1-035402-12. [More Information]
• Stampfl, C., Hao, S., Delley, B., Veprek, S. (2006). Superhard nitride-based nanocomposites: Role of interfaces and effect of impurities. Physical Review Letters, 97(8), 086102-1-086102-4. [More Information]

2005

• Borg, M., Stampfl, C., Mikkelsen, A., Gustafson, J., Lundgren, E., Scheffler, M., Andersen, J. (2005). Density of configurational states from first-principles calculations: The phase diagram of Al-Na surface alloys. ChemPhysChem, 6(9), 1923-1928. [More Information]
• Medvedeva, J., Freeman, A., Cui, X., Stampfl, C., Newman, N. (2005). Half-metallicity and efficient spin injection in AlN/GaN : Cr (0001) heterostructure. Physical Review Letters, 94(14), 146602-1-146602-4. [More Information]
• Cui, X., Medvedeva, J., Delley, B., Freeman, A., Newman, N., Stampfl, C. (2005). Role of embedded Clustering in Dilute Magnetic Semiconductors: Cr Doped GaN. Physical Review Letters, 95(25), 256404-1-256404-4. [More Information]
• Stampfl, C., Freeman, A. (2005). Stable and metastable structures of the multiphase tantalum nitride system. Physical Review B, 71(2), 024111-1-024111-5. [More Information]
• Stampfl, C. (2005). Surface processes and phase transitions from ab initio atomistic thermodynamics and statistical mechanics. Catalysis Today, 105(1), 17-35. [More Information]
• Da Silva, J., Stampfl, C., Scheffler, M. (2005). Xe adsorption on metal surfaces: First-principles investigations. Physical Review B, 72(7), 075424-1-075424-19. [More Information]

2004

• Reuter, K., Stampfl, C., Scheffler, M. (2004). Ab initio atomistic thermodynamics and statistical mechanics of surface properties and functions. In Sidney Yip (Eds.), Handbook of Materials Modeling, Vol. 1: Fundamental Models and Methods, (pp. 149-194). Dordrecht: Kluwer Academic Publishers.

2003

• Da Silva, J., Stampfl, C., Scheffler, M. (2003). Adsorption of Xe Atoms on Metal Surfaces: New Insights from First-Principles Calculations. Physical Review Letters, 90(6), 066104-1-066104-4.
• Li, W., Stampfl, C., Scheffler, M. (2003). Insights into the function of silver as an oxidation catalyst by ab initio atomistic thermodynamics. Physical Review B, 68(16), 165412-1-165412-15. [More Information]
• Stampfl, C., Freeman, A. (2003). Metallic to insulating nature of TaNx: Role of Ta and N vacancies. Physical Review B, 67(6), 064108-1-064108-7.
• Li, W., Stampfl, C., Scheffler, M. (2003). Subsurface oxygen and surface oxide formation at Ag(111): A density-functional theory investigation. Physical Review B, 67, 045408-1-045408-16. [More Information]
• Li, W., Stampfl, C., Scheffler, M. (2003). Why is a Noble Metal Catalytically Active? The Role of the O-Ag Interaction in the Function of Silver as an Oxidation Catalyst. Physical Review Letters, 90(25), 256102-1-256102-4.

2002

• Reuter, K., Stampfl, C., Ganduglia-Pirovano, M., Scheffler, M. (2002). Atomistic description of oxide formation on metal surfaces: the example of ruthenium. Chemical Physics Letters, 352((2002)), 311-317. [More Information]
• Stampfl, C., Ganduglia-Pirovano, M., Reuter, K., Scheffler, M. (2002). Catalysis and corrosion: the theoretical surface-science context. Surface Science, 500, 368-394. [More Information]
• Fuchs, M., Da Silva, J., Stampfl, C., Neugebauer, J., Scheffler, M. (2002). Cohesive properties of group-III nitrides: A comparative study of all-electron and pseudopotential calculations using the generalized gradient approximation. Physical Review B, 65, 245212-1-245212-13. [More Information]
• Stampfl, C., Scheffler, M. (2002). Energy barriers and chemical properties in the coadsorption of carbon monoxide and oxygen on Ru(0001). Physical Review B, 65, 155417-1-155471-11.
• Stampfl, C., Freeman, A. (2002). Formation and stability of enhanced superhard nanostructured AlN/VN and AlN/TiN Superlattice Materials. Materials Research Society Symposium Proceedings, 750, 507-512.
• Yu, L., Stampfl, C., Marshall, D., Eshrich, T., Narayanan, V., Rowell, J., Newman, N., Freeman, A. (2002). Mechanism and control of the metal-to-insulator transition in rocksalt tantalum nitride. Physical Review B, 65, 245110-1-245110-5. [More Information]
• Reuter, K., Ganduglia-Pirovano, M., Stampfl, C., Scheffler, M. (2002). Metastable precursors during the oxidation of the Ru(0001) surface. Physical Review B, 65, 165403-1-165403-10.
• Li, W., Stampfl, C., Scheffler, M. (2002). Oxygen adsorption on Ag(111): A density-functional theory investigation. Physical Review B, 65, 075407-1-075407-19.
• McEwen, J., Payne, S., Stampfl, C. (2002). Phase diagram of O/Ru(0001) from first principles. Chemical Physics Letters, 361, 317-320. [More Information]
• Todorova, M., Li, W., Ganduglia-Pirovano, M., Stampfl, C., Reuter, K., Scheffler, M. (2002). Role of Subsurface Oxygen in Oxide Formation at Transition Metal Surfaces. Physical Review Letters, 89(9), 096103-1-096103-4. [More Information]
• Stampfl, C., Asahi, R., Freeman, A. (2002). Surface properties of the refractory metal-nitride semiconductor ScN: Screened-exchange LDA-FLAPW investigations. Physical Review B, 65(16), 161204-1-161204-4.
• Stampfl, C., Van de Walle, C. (2002). Theoretical investigation of native defects, impurities, and complexes in aluminum nitride. Physical Review B, 65(15), 155212-1-155212-10. [More Information]

2001

• Barman, S., Stampfl, C., Haberle, W., Ibanez, Y., Cai, Y., Horn, K. (2001). Collective excitations in alkali metals on Al(111). Physical Review B, 64(2001), 195410.
• Stampfl, C., Mannstadt, W., Asahi, R., Freeman, A. (2001). Electronic structure and physical properties of early transition metal mononitrides: Density-functional theory LDA, GGA, and screened-exchange LDA FLAPW calculations. Physical Review B, 63, 155106-1-155106-11.
• Lizzit, S., Baraldi, A., Groso, K., Reuter, V., Ganduglia-Pirovano, M., Stampfl, C., Scheffler, M., Stichler, M., Keller, C., Wurth, W., et al (2001). Surface core-level shifts of clean and oxygen covered Ru(0001). Physical Review B, 63, 205419-1-205419-14.