Publications

Ruling Wang, Fuzhen Bi, Wencai Lu, Xiao Zheng, Chi-Yung YAM (2021). Tracking Electron Dynamics of Single Molecules in Scanning Tunneling Microscopy Junctions with Laser Pulses. J. Phys. Chem. Lett. 2021, 12, 27, 6398–6404.

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Ziyao Xu, Yi Zhou, Chi-Yung YAM, Lynn Gross, Antonietta De Sio, Thomas Frauenheim, Christoph Lienau, GuanHua Chen (2021). Revealing generation, migration, and dissociation of electron-hole pairs and current emergence in an organic photovoltaic cell. Sci. Adv. 2021, 7, eabf7672.

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Baishun Yang, Bin Shao, Jianfeng Wang, Yang Li, Chi-Yung YAM, Shengbai Zhang, Bing Huang (2021). Realization of semiconducting layered multiferroic heterojunctions via asymmetrical magnetoelectric coupling. Phys. Rev. B 2021, 103, L201405.

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Yuxiang Liu, Jin Zhang, Sheng Meng, Chi-Yung YAM, Thomas Frauenheim (2021). Electric Field Tunable Ultrafast Interlayer Charge Transfer in Graphene/WS2 Heterostructure. Nano Lett. 2021, 21, 10, 4403–4409.

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Sa Zhang, Jianfeng Wang, Shizheng Wen, Ming Jiang, Haiyan Xiao, Xiang Ding, Ning Wang, Menglu Li, Xiaotao Zu, Sean Li, Chi-Yung YAM, Bing Huang, Liang Qiao (2021). Approaching Charge Separation Efficiency to Unity without Charge Recombination. Phys. Rev. Lett. 126, 176401.

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Xuelei Sui, Jianfeng Wang, Chi-Yung YAM, Bing Huang (2021). Two-dimensional magnetic anionic electrons in electrides: generation and manipulation. Nano Lett. 2021, 21, 9, 3813–3819.

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Jia-Jia Yang, Xiang-Yang Liu, Zi-Wen Li, Thomas Frauenheim, Chi-Yung YAM, Wei-Hai Fang, Ganglong Cui (2021). The spin-orbit interaction controls photoinduced interfacial electron transfer in fullereneperovskite heterojunctions: C60 versus C70. Phys. Chem. Chem. Phys. 2021, 23, 6536-6543.

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Lei Cui, Rulin Wang, Chi-Yung YAM, GuanHua Chen, Xiao Zheng (2021). Multiscale Quantum Mechanics/Electromagnetics Method for the Simulation of Photovoltaic Devices. Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile,page115-136 (Springer, 2021).

Lingyi Meng, Chi-Yung YAM (2021). Multiscale Quantum Mechanics/Electromagnetics Method for the Simulation of Photovoltaic Devices. Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile,page 693-715 (Springer, 2021).

Xiaoyan WU, Rulin Wang, Na Liu, Hao ZOU, Bin Shao, Lei Shao, Chi-Yung YAM (2020). Controlling the emission frequency of graphene nanoribbon emitters based on spatially excited topological boundary states. Phys. Chem. Chem. Phys. 2020, 22, 8277-8283 (Front Cover).

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Fuzhen Bi, Chi-Yung YAM, Chengjie Zhao, Le Liu, Min Zhao, Xiao Zheng, Tonggang Jiu (2020). Enhanced photocurrent in heterostructures formed between CH3NH3PbI3 perovskite films and graphdiyne. Phys. Chem. Chem. Phys. 2020, 22, 6239-6246.

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Zhao Liu, Chi-Yung YAM, Shiwu Gao, Tao Sun, Dong-Bo Zhang (2020). Lattice dynamics of twisted ZnO nanowires under generalized Born–von Karman boundary conditions. New J. Phys. 2020, 22 023004.

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Hai Bi, Carlos-Andres Palma, Yuxiang Gong, Klara Stallhofer, Matthias Nuber, Chao Jing, Felix Meggendorfer, Shizheng Wen, Chi-Yung YAM, Reinhard Kienberger, Mark Elbing, Marcel Mayor, Hristo Iglev, Johannes V Barth, Joachim Reichert (2020). Electron-phonon coupling in current-driven single-molecule junctions. J. Am. Chem. Soc. 2020, 142, 3384-3391.

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Ruling Wang, Fuzhen Bi, Wencai Lu, Chi-Yung YAM (2019). Tunable Photoresponse by Gate Modulation in Bilayer Graphene Nanoribbon Devices. J. Phys. Chem. Lett. 2019, 10, 24, 7719–7724.

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Ziyao Xu, Yi Zhou, Lynn Groß, Antonietta De Sio, Chi-Yung YAM, Christoph Lienau, Thomas Frauenheim, GuanHua Chen (2019). Coherent real-space charge transport across a donor-acceptor interface mediated by vibronic couplings. Nano Lett. 2019, 19, 8630-8637.

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Bing Song, Limin Liu, Chi-Yung YAM (2019). Suppressed Carrier Recombination in Janus MoSSe Bilayer Stacks: A Time-Domain Ab Initio Study. J. Phys. Chem. Lett. 2019 10, 5564-5570.

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Shizheng Wen, Shiwu Gao, Chi-Yung YAM (2019). Serial and parallel spin circuits at the molecular scale with two atomic-vacancies in graphene: Amplification of spin-filtering effect. Carbon 2019, 154, 357-362.

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Sateesh Bandaru, Ivan Scivetti, Chi-Yung YAM, Gilberto Teobaldi (2019). The role of isotropic and anisotropic Hubbard corrections for the magnetic ordering and absolute band alignment of hematite α-Fe2O3(0001) surfaces. Prog. Nat. Sci-Mater. 2019, 29, 349-355.

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Sateesh Bandaru, Govindarajan Saranya, Niall J. English, Chi-Yung YAM, Mingyang Chen (2019). Tweaking the electronic and optical properties of α-MoO 3 by sulphur and selenium doping–a density functional theory study. Sci. Rep. 2018, 8, 1-12.

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Xiaoyan WU, Rulin Wang, Yu Zhang, Bowen Song, Chi-Yung YAM (2019). Controllable Single-Molecule Light Emission by Selective Charge Injection in Scanning Tunneling Microscopy. J. Phys. Chem. C 2019, 123, 15761-15768.

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Rulin Wang, Wencai Lu, Hang Xie, Xiao Zheng, Chi-Yung YAM (2019). Theoretical investigation of real-time charge dynamics in open systems coupled to bulk materials. J. Chem. Phys. 2019, 150, 174119.

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Fuzhen Bi, Xiao Zheng, Chi-Yung YAM (2019). First-principles study of mixed cation methylammonium-formamidinium hybrid perovskite. Acta Phys-Chim Sin. 2019, 35, 69-75.

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Govindarajan Saranya, Chi-Yung YAM, Shiwu Gao, Mingyang Chen (2018). Roles of chenodeoxycholic acid coadsorbent in anthracene-based dye-sensitized solar cells: a density functional theory study. J. Phys. Chem. C 2018, 122, 23280-23287.

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Jia En Lu, Chou-Hsun Yang, Haobin Wang, Chi-Yung YAM, Zhi-Gang Yu, Shaowei Chen (2018). Plasmonic circular dichroism of vesicle-like nanostructures by the template-less self-assembly of achiral Janus nanoparticles. Nanoscale 2018, 10, 14586-14593.

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Shizheng Wen, Fei Gao, Chi-Yung YAM, Shiwu Gao (2018). Nanomechanical control of spin current flip using monovacancy graphene. Carbon 2018, 133, 218.

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Na Liu, Chi-Yung YAM (2018). First-principles study of intrinsic defects in formamidinium lead triiodide perovskite solar cell absorbers. Phys. Chem. Chem. Phys. 2018, 20, 6800-6804.

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Chou-Hsun Yang, Chi-Yung YAM, Haobin Wang (2017). Discriminative modulation of the highest occupied molecular orbital energies of graphene and carbon nanotubes induced by charging. Phys. Chem. Chem. Phys. 2015, 17, 7248-7254.

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Chou-Hsun Yang, Chi-Yung YAM, Haobin Wang (2017). Approximate DFT-based methods for generating diabatic states and calculating electronic couplings: models of two and more states. Phys. Chem. Chem. Phys. 2018, 20, 2571-2584.

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Fuzhen Bi, Stanislav Markov, Rulin Wang, YanHo Kwok, Weijun Zhou, Limin Liu, Xiao Zheng, GuanHua Chen, Chi-Yung YAM (2017). Enhanced photovoltaic properties induced by ferroelectric domain structures in organometallic halide perovskites. J. Phys. Chem. C 2017, 121, 11151-11158.

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Saranya Govindarajan, Shiwu Gao, Wei Cai, Chi-Yung YAM (2017). Rational design and first-principles studies of phenothiazine-based dyes for dye-sensitised solar cells. Mol. Phys. 2017, 115, 731-742.

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Lingyi Meng, Yu Zhang, Chi-Yung YAM (2017). Multiscale Study of Plasmonic Scattering and Light Trapping Effect in Silicon Nanowire Array Solar Cells. J. Phys. Chem. Lett. 2017, 8, 3, 571–575.

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Rulin Wang, Yu Zhang, Fuzhen Bi, Thomas Frauenheim, GuanHua Chen, Chi-Yung YAM (2016). Quantum mechanical modeling the emission pattern and polarization of nanoscale light emitting diodes. Nanoscale 2016, 8, 13168-13173 (Back Cover).

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Bang-Ming Ming, Ru-Zhi Wang, Chi-Yung YAM, Li-Chun Xu, Woon-Ming Lau, Hui Yan (2016). Bandgap engineering of GaN nanowires. AIP Adv. 2016, 6, 055018.

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Yu Zhang, Chi-Yung YAM, George C. Schatz (2016). Fundamental limitations to plasmonic hot-carrier solar cells. J. Phys. Chem. Lett. 2016, 7, 1852-1858.

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Rulin Wang, Yu Zhang, GuanHua Chen, Chi-Yung YAM (2015). Quantum mechanical modeling of electron-photon interactions in nanoscale devices. Prog. Electromagn. Res. 2015, 154, 163-170.

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Jianping Xiao, Liangzhi Kou, Chi-Yung YAM, Thomas Frauenheim, Binghai Yan (2015). Toward rational design of catalysts supported on a topological insulator substrate. ACS Catal. 2015, 5, 12, 7063–7067.

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Lingyi Meng, Chi-Yung YAM, Yu Zhang, Rulin Wang, GuanHua Chen (2015). Multiscale modeling of plasmon-enhanced power conversion efficiency in nanostructured solar cells. J. Phys. Chem. Lett. 2015, 6, 4410-4416.

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Yu Zhang, Chi-Yung YAM, YanHo Kwok, GuanHua Chen (2015). A variational approach for dissipative quantum transport in a wide parameter space. J. Chem. Phys. 2015, 143, 104112.

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Chuan-Jia Tong, Wei Geng, Zhen-Kun Tang, Chi-Yung YAM, Xiao-Li Fan, Jiang Liu, Woon-Ming Lau, Li-Min Liu (2015). Uncovering the veil of the degradation in perovskite CH 3 NH 3 PbI 3 upon humidity exposure: a first-principles study. J. Phys. Chem. Lett. 2015, 6, 3289-3295.

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Yu Zhang, Chi-Yung YAM, GuanHua Chen (2015). Dissipative time-dependent quantum transport theory: quantum interference and phonon induced decoherence dynamics. J. Chem. Phys. 2015, 142, 164101.

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Rulin Wang, Xiao Zheng, YanHo Kwok, Hang Xie, GuanHua Chen, Chi-Yung YAM (2015). Time-dependent density functional theory for open systems with a positivity-preserving decomposition scheme for environment spectral functions. J. Chem. Phys. 2015, 142, 144112.

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Chi-Yung YAM, Lingyi Meng, Yu Zhang, GuanHua Chen (2015). Multiscale quantum mechanics/electromagnetics method for device simulations. Chem. Soc. Rev. 2015, 44, 1763.

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Jun Z. Huang, Lining Zhang, Weng Cho Chew, Chi-Yung YAM, Li Jun Jiang, GuanHua Chen, Mansun Chan (2015). Model order reduction for quantum transport simulation of band-to-band tunneling devices. IEEE Trans. Electron Dev. 2014, 61, 561-568.

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Stanislav Markov, Balint Aradi, Chi-Yung YAM, Hang Xie, Thomas Frauenheim, GuanHua Chen (2015). Atomic level modeling of extremely thin silicon-on-insulator MOSFETs including the silicon dioxide: Part I – Electronic Structure. IEEE Trans. Electron Dev. 2015, 62, 696-704.

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Quan Chen, Jun Li, Chi-Yung YAM, Yu Zhang, Ngai Wong, GuanHua Chen (2015). An approximate framework for quantum transport calculation with model order reduction. J. Comp. Phys. 2015, 286, 49-61.

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ShuGuang Chen, Yu Zhang, SiuKong Koo, Heng Tian, Chi-Yung YAM, GuanHua Chen, Mark A. Ratner (2014). Interference and molecular transport - a dynamical view: time-dependent analysis of disubstituted benzenes. J. Phys. Chem. Lett. 2014, 5, 2748-2752.

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Yu Zhang, Lingyi Meng, Chi-Yung YAM, GuanHua Chen (2014). Quantum-mechanical prediction of nanoscale photovoltaics. J. Phys. Chem. Lett. 2014, 5, 1272-1277.

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Lingyi Meng, Zhenyu Yin, Chi-Yung YAM, SiuKong Koo, Quan Chen, Ngai Wong, GuanHua Chen (2013). Frequency-domain multiscale quantum mechanics/electromagnetics simulation method. J. Chem. Phys. 2013, 139, 244111.

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YanHo Kwok, Hang Xie, Chi-Yung YAM, Xiao Zheng, GuanHua Chen (2013). Time-dependent density functional theory quantum transport simulation in non-orthogonal basis. J. Chem. Phys. 2013, 139, 244111.

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Chi-Yung YAM, GuanHua Chen (2013). Linear-scaling computation of excited states in time-domain. Science China Chem. 2014, 57, 70-77.

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Jianqiao Zhang, Zhenyu Yin, Xiao Zheng, Chi-Yung YAM, GuanHua Chen (2013). Gauge-invariant and current-continuous microscopic ac quantum transport theory. Eur. Phys. J. B 2013, 86, 423.

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Chi-Yung YAM, Jie Peng, Quan Chen, Stanislav Markov, Jun Z. Huang, Ngai Wong, Weng Cho Chew, GuanHua Chen (2013). A multi-scale modeling of junctionless field-effect transistors. Appl. Phys. Lett. 2013, 103, 062109.

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Jun Z. Huang, Weng Cho Chew, Jie Peng, Chi-Yung YAM, Li Jun Jiang, GuanHua Chen (2013). Model order reduction for multiband quantum transport simulations and its application to p-type junctionless transistors. IEEE Trans. Electron Dev. 2013, 60, 2111-2119.

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Yu Zhang, Chi-Yung YAM, GuanHua Chen (2013). Dissipative time-dependent quantum transport theory. J. Chem. Phys. 2013, 138, 164121.

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Hang Xie, Feng Jiang, Heng Tian, Xiao Zheng, YanHo Kwok, ShuGuang Chen, Chi-Yung YAM, YiJing Yan, GuanHua Chen (2012). Time-dependent quantum transport: an efficient method based on Liouville-von-Neumann equation for single-electron density matrix. J. Chem. Phys. 2012, 137, 044113.

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Chi-Yung YAM, Qing Zhang, Fan Wang, GuanHua Chen (2012). Linear-scaling quantum mechanical methods for excited states. Chem. Soc. Rev. 2012, 41, 3821-3838.

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Lingyi Meng, Chi-Yung YAM, SiuKong Koo, Quan Chen, Ngai Wong, GuanHua Chen (2012). Dynamic multiscale quantum mechanics/electromagnetics simulation method. J. Chem. Theory Comput. 2012, 8, 1190-1199.

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SiuKong Koo, Chi-Yung YAM, Xiao Zheng, GuanHua Chen (2012). First-principles Liouville–von Neumann equation for open systems and its applications. Phys. Status Solidi B 2012, 249, 270-275.

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Yan Wang, Chi-Yung YAM, Ya Kun Chen, GuanHua Chen (2011). Communication: Linear-expansion shooting techniques for accelerating self-consistent field convergence. J. Chem. Phys. 2011, 134, 241103.

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Chi-Yung YAM, Xiao Zheng, GuanHua Chen, Yong Wang, Thomas Frauenheim, Thomas Niehaus (2011). Time-dependent versus static quantum transport simulations beyond linear response. Phys. Rev. B 2011, 83, 245448.

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Fan Wang, Chi-Yung YAM, Lihong Hu, GuanHua Chen (2011). Time-dependent density functional theory based Ehrenfest dynamics. J. Chem. Phys. 2011, 135, 044126.

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Chi-Yung YAM, Lingyi Meng, GuanHua Chen, Quan Chen, Ngai Wong (2011). Multiscale quantum mechanics/electromagnetics simulation for electronic devices. Phys. Chem. Chem. Phys. 2011, 13, 14365-14369.

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Xiao Zheng, Chi-Yung YAM, Fan Wang, GuanHua Chen (2011). Existence of time-dependent density-functional theory for open electronic systems: Time-dependent holographic electron density theorey. Phys. Chem. Chem. Phys. 2011, 13, 14358-14364.

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Yong Wang, Chi-Yung YAM, Thomas Frauenheim, GuanHua Chen, Thomas Niehaus (2011). An efficient method for quantum transport simulations in the time domain. Chem. Phys. 2011, 391, 69-77.

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Shizheng Wen, SiuKong Koo, Chi-Yung YAM, Xiao Zheng, YiJing Yan, Zhongming Su, Kangnian Fan, Li Cao, Wenping Wang, GuanHua Chen (2011). Time-dependent current distributions of a two-terminal carbon nanotube-based electronic device. J. Phys. Chem. B 2011, 115, 5519-5525.

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Xiao Zheng, GuanHua Chen, Yan Mo, SiuKong Koo, Heng Tian, Chi-Yung YAM, Yijin Yan (2010). Time-dependent density functional theory for quantum transpor. J. Chem. Phys. 2010, 133, 114101.

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JianZhou Zheng, Xiao Zheng, Chi-Yung YAM, GuanHua Chen (2010). Computer simulation of Feynman’s ratchet and pawl system. Phys. Rev. E 2010, 81, 061104.

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Binghai Yan, Chao-Xing Liu, Hai-Jun Zhang, Chi-Yung YAM, Xiao-Liang Qi, Thomas Frauenheim, Shou-Cheng Zhang (2010). Theoretical prediction of topological insulators in thallium-based III-V-VI2 ternary chalcogenides. Euro. Phys. Lett. 2010, 90, 37002.

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Kota Tomatsu, Kan Nakatsuji, Masamichi Yamada, Fumio Komori, Binghai Yan, Chi-Yung YAM, Thomas Frauenheim, Yong Xu, Wenhui Duan (2009). Local vibrational excitation through extended electronic states at a germanium surface. Phys. Rev. Lett. 2009, 103, 266102.

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Binghai Yan, Chi-Yung YAM, Andreia Luisa da Rosa, Thomas Frauenheim (2009). Comment on 'Valence surface electronic states on Ge(001)'. Phys. Rev. Lett. 2009, 103, 18970.

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Chi-Yung YAM, Yan Mo, Fan Wang, Xiaobo Li, GuanHua Chen, Xiao Zheng, Yuki Matsuda, Jamil Tahir-Kheli, William A. Goddard III (2008). Dynamic admittance of carbon nanotube-based molecular electronic devices and their equivalent electric circuit. Nanotechnology 2008, 19, 495203.

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Fan Wang, Chi-Yung YAM, GuanHua Chen, XiuJun Wang, Kangnian Fan, Thomas A. Niehaus, Thomas Frauenheim (2007). Linear-scaling time-dependent density-functional tight-binding method for absorption spectra of large systems. Phys. Rev. B 2007, 76, 045114.

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Fan Wang, Chi-Yung YAM, GuanHua Chen (2007). Time-dependent density-functional theory/localized density matrix method for dynamic hyperpolarizabilit. J. Chem. Phys. 2007, 126, 244102.

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Xiao Zheng, Fan Wang, Chi-Yung YAM, Yan Mo, GuanHua Chen (2007). Time-dependent density-functional theory for open systems. Phys. Rev. B 2007, 75, 195127.

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JianZhou Zheng, Xiao Zheng, Yang Zhao, Yang Xie, Chi-Yung YAM, GuanHua Chen, Qing Jiang, Allen T. Chwang (2007). Maxwell’s demon and smoluchowski’s trap door. Phys. Rev. E 2007, 75, 041109.

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Fan Wang, Chi-Yung YAM, GuanHua Chen (2007). Density matrix based time-dependent density-functional theory and the solution of its linear response in real time domain. J. Chem. Phys. 2007, 126, 134104.

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Chi-Yung YAM, Xiao Zheng, GuanHua Chen (2006). Some recent progresses in density-functional theory: efficiency, accuracy, and applicability. J. Comput. and Theo. Nanoscience 2006, 3, 857.

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Chi-Yung YAM, Xiao Zheng, GuanHua Chen (2006). Linear-scaling quantum mechanical methods for nanoscopic structures. Handbook of Theoretical and Computational Nanotechnology, Vol. 2, page 685-740, edited by Michael Reith and Wolfram Schommers (American Scientific Publishers, California, 2006.

ChiChiu Ma, Yang Zhao, Chi-Yung YAM, GuanHua Chen, Qing Jiang (2005). A tribological study of double-walled and triple-walled carbon nanotube oscillators. Nanotechnology 2005, 16, 1253.

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Chi-Yung YAM, ChiChiu Ma, XiuJun Wang, GuanHua Chen (2004). Electronic structure and charge distribution of potassium iodide intercalated single walled carbon nanotubes. Appl. Phys. Lett. 2004, 85, 4484-4486.

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Chi-Yung YAM, Satoshi Yokojima, GuanHua Chen (2003). Linear-scaling time-dependent density-functional theory. Phys. Rev. B 2003, 68, 153105.

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Chi-Yung YAM, Satoshi Yokojima, GuanHua Chen (2003). Localized-density-matrix implementation of time-dependent density-functional theory. J. Chem. Phys. 2003, 119, 8794.

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