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Jinlong Yang - Publications

Affiliations: 
Chemical Physics University of Science and Technology of China, Hefei Shi, Anhui Sheng, China 
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Year Citation  Score
2021 Kong FF, Tian XJ, Zhang Y, Yu YJ, Jing SH, Zhang Y, Tian GJ, Luo Y, Yang JL, Dong ZC, Hou JG. Probing intramolecular vibronic coupling through vibronic-state imaging. Nature Communications. 12: 1280. PMID 33627671 DOI: 10.1038/s41467-021-21571-z  0.331
2021 Xu J, Zhu X, Tan S, Zhang Y, Li B, Tian Y, Shan H, Cui X, Zhao A, Dong Z, Yang J, Luo Y, Wang B, Hou JG. Determining structural and chemical heterogeneities of surface species at the single-bond limit. Science (New York, N.Y.). 371: 818-822. PMID 33602852 DOI: 10.1126/science.abd1827  0.335
2021 Wang RP, Yang B, Fu Q, Zhang Y, Zhu R, Dong XR, Zhang Y, Wang B, Yang JL, Luo Y, Dong ZC, Hou JG. Raman Detection of Bond Breaking and Making of a Chemisorbed Up-Standing Single Molecule at Single-Bond Level. The Journal of Physical Chemistry Letters. 1961-1968. PMID 33591760 DOI: 10.1021/acs.jpclett.1c00074  0.307
2020 Zhuo Z, Wu X, Yang J. Me-graphene: a graphene allotrope with near zero Poisson's ratio, sizeable band gap, and high carrier mobility. Nanoscale. PMID 32940310 DOI: 10.1039/D0Nr03869E  0.308
2020 Hou T, Luo Q, Li Q, Zu H, Cui P, Chen S, Lin Y, Chen J, Zheng X, Zhu W, Liang S, Yang J, Wang L. Modulating oxygen coverage of TiCT MXenes to boost catalytic activity for HCOOH dehydrogenation. Nature Communications. 11: 4251. PMID 32843636 DOI: 10.1038/S41467-020-18091-7  0.31
2020 Liao F, Huang W, Chen B, Ding Z, Li X, Su H, Wang T, Wang Y, Miao H, Zhang X, Luo Y, Yang J, Zhang G. Are pyridinium ylides radicals? Chemical Communications (Cambridge, England). PMID 32839790 DOI: 10.1039/D0Cc04604C  0.387
2020 Qin X, Liu J, Hu W, Yang J. Interpolative Separable Density Fitting Decomposition for Accelerating Hartree-Fock Exchange Calculations within Numerical Atomic Orbitals. The Journal of Physical Chemistry. A. PMID 32538084 DOI: 10.1021/Acs.Jpca.0C02826  0.307
2020 Gao Y, Liu X, Hu W, Yang J. Tunable n-type and p-type doping of two-dimensional layered PdSevia organic molecular adsorption. Physical Chemistry Chemical Physics : Pccp. PMID 32507864 DOI: 10.1039/D0Cp01484B  0.357
2020 Li X, Zhu L, Li B, Li J, Gao P, Yang L, Zhao A, Luo Y, Hou J, Zheng X, Wang B, Yang J. Molecular molds for regularizing Kondo states at atom/metal interfaces. Nature Communications. 11: 2566. PMID 32444665 DOI: 10.1038/S41467-020-16402-6  0.445
2020 Liu X, Gao P, Hu W, Yang J. Photogenerated-Carrier Separation and Transfer in Two-Dimensional Janus Transition Metal Dichalcogenides and Graphene van der Waals Sandwich Heterojunction Photovoltaic Cells. The Journal of Physical Chemistry Letters. PMID 32354217 DOI: 10.1021/Acs.Jpclett.0C00706  0.349
2020 Yuan H, Li Z, Zeng XC, Yang J. A Descriptor-Based Design Principle for Two-Dimensional Single-Atom Catalysts: Carbon Dioxide Electroreduction. The Journal of Physical Chemistry Letters. PMID 32298119 DOI: 10.1021/Acs.Jpclett.0C00676  0.333
2020 Liu X, Ding Z, Liu J, Hu W, Yang J. Two-dimensional CaN as a one-dimensional electride [CaN]·2e with ultrahigh conductance. Nanoscale. PMID 32096537 DOI: 10.1039/C9Nr10765G  0.316
2020 Tian M, Wang J, Liu X, Chen W, Liu Z, Du H, Ma X, Cui X, Zhao A, Shi Q, Wang Z, Luo Y, Yang J, Wang B, Hou JG. Creation of Dirac nodal line by extrinsic symmetry engineering. Nano Letters. PMID 32083884 DOI: 10.1021/Acs.Nanolett.0C00233  0.402
2020 Wan Y, Wang L, Xu H, Wu X, Yang J. A Simple Molecular Design Strategy for Two-Dimensional Covalent Organic Framework capable of Visible-Light-Driven Water Splitting. Journal of the American Chemical Society. PMID 32043354 DOI: 10.1021/Jacs.0C00564  0.337
2020 Hu W, Liu J, Li Y, Ding Z, Yang C, Yang J. Accelerating excitation energy computation in molecules and solids within linear response time-dependent density functional theory via interpolative separable density fitting decomposition. Journal of Chemical Theory and Computation. PMID 31899646 DOI: 10.1021/Acs.Jctc.9B01019  0.315
2020 Chen J, Wu K, Ma H, Hu W, Yang J. Tunable Rashba spin splitting in Janus transition-metal dichalcogenide monolayers via charge doping Rsc Advances. 10: 6388-6394. DOI: 10.1039/D0Ra00674B  0.332
2020 Yang B, Chen G, Ghafoor A, Zhang Y, Zhang Y, Zhang Y, Luo Y, Yang J, Sandoghdar V, Aizpurua J, Dong Z, Hou JG. Sub-nanometre resolution in single-molecule photoluminescence imaging Nature Photonics. 14: 693-699. DOI: 10.1038/S41566-020-0677-Y  0.387
2020 Liu Z, Ren Z, Zhu W, Wang Z, Yang J. Electronic and Magnetic Structure of Infinite-layer $\textrm{NdNiO}_2$: Trace of Antiferromagnetic Metal Arxiv: Strongly Correlated Electrons. 5: 1-8. DOI: 10.1038/S41535-020-0229-1  0.357
2020 Hu W, Qin X, Jiang Q, Chen J, An H, Jia W, Li F, Liu X, Chen D, Liu F, Zhao Y, Yang J. High performance computing of DGDFT for tens of thousands of atoms using millions of cores on Sunway TaihuLight Chinese Science Bulletin. DOI: 10.1016/J.Scib.2020.06.025  0.329
2020 Zhou C, Li Z, Yang J. Platinum doped alkali earth metal oxides as a qubit candidate Computational Materials Science. 181: 109754. DOI: 10.1016/J.Commatsci.2020.109754  0.316
2020 Fu C, Zhao C, Zheng Q, Li X, Zhao J, Yang J. Halogen modified two-dimensional covalent triazine frameworks as visible-light driven photocatalysts for overall water splitting Science China-Chemistry. 63: 1134-1141. DOI: 10.1007/S11426-020-9766-5  0.352
2019 Tan S, Feng H, Zheng Q, Cui X, Zhao J, Luo Y, Yang J, Wang B, Hou JG. Interfacial hydrogen-bonding dynamics in surface-facilitated dehydrogenation of water on TiO(110). Journal of the American Chemical Society. PMID 31842546 DOI: 10.1021/Jacs.9B09132  0.432
2019 Wang Y, Li X, Yang J. Spin-flip excitations induced by dehydrogenation in a magnetic single-molecule junction. The Journal of Chemical Physics. 151: 224704. PMID 31837665 DOI: 10.1063/1.5129288  0.357
2019 Wang H, Luo Q, Liu W, Lin Y, Guan Q, Zheng X, Pan H, Zhu J, Sun Z, Wei S, Yang J, Lu J. Quasi PdNi single-atom surface alloy catalyst enables hydrogenation of nitriles to secondary amines. Nature Communications. 10: 4998. PMID 31676812 DOI: 10.1038/S41467-019-12993-X  0.3
2019 Cao L, Luo Q, Chen J, Wang L, Lin Y, Wang H, Liu X, Shen X, Zhang W, Liu W, Qi Z, Jiang Z, Yang J, Yao T. Dynamic oxygen adsorption on single-atomic Ruthenium catalyst with high performance for acidic oxygen evolution reaction. Nature Communications. 10: 4849. PMID 31649237 DOI: 10.1038/S41467-019-12886-Z  0.314
2019 Qin X, Hu W, Yang J. Tunable Schottky and Ohmic contacts in graphene and tellurene van der Waals heterostructures. Physical Chemistry Chemical Physics : Pccp. PMID 31624813 DOI: 10.1039/C9Cp04654B  0.305
2019 Li X, Li X, Yang J. Room-Temperature Ferromagnetism in Transition Metal Embedded Borophene Nanosheets. The Journal of Physical Chemistry Letters. PMID 31318221 DOI: 10.1021/Acs.Jpclett.9B01667  0.332
2019 Luo Y, Chen G, Zhang Y, Zhang L, Yu Y, Kong F, Tian X, Zhang Y, Shan C, Luo Y, Yang J, Sandoghdar V, Dong Z, Hou JG. Electrically Driven Single-Photon Superradiance from Molecular Chains in a Plasmonic Nanocavity. Physical Review Letters. 122: 233901. PMID 31298910 DOI: 10.1103/Physrevlett.122.233901  0.397
2019 Li X, Yang J. Towards Room-Temperature Magnetic Semiconductors in Two Dimensional Ferrimagnetic Organometallic Lattice. The Journal of Physical Chemistry Letters. PMID 31034233 DOI: 10.1021/Acs.Jpclett.9B00769  0.32
2019 Wang Y, Li X, Yang J. Electronic and magnetic properties of CoPc and FePc molecules on graphene: the substrate, defect, and hydrogen adsorption effects. Physical Chemistry Chemical Physics : Pccp. PMID 30793133 DOI: 10.1039/C8Cp07091A  0.389
2019 Zhuang S, Liao L, Yuan J, Xia N, Zhao Y, Wang C, Gan Z, Yan N, He L, Li J, Deng H, Guan Z, Yang J, Wu Z. Fcc vs Non-fcc Structural Isomerism of Gold Nanoparticles with Kernel Atom Packing-Dependent Photoluminescence. Angewandte Chemie (International Ed. in English). PMID 30719808 DOI: 10.1002/Anie.201813426  0.311
2019 Zhang Y, Yang B, Ghafoor A, Zhang Y, Zhang Y, Wang R, Yang J, Luo Y, Dong Z, Hou JG. Visually constructing the chemical structure of a single molecule by scanning Raman picoscopy National Science Review. 6: 1169-1175. DOI: 10.1093/Nsr/Nwz180  0.372
2019 Wu K, Ma H, Gao Y, Hu W, Yang J. Highly-efficient heterojunction solar cells based on two-dimensional tellurene and transition metal dichalcogenides Journal of Materials Chemistry. 7: 7430-7436. DOI: 10.1039/C9Ta00280D  0.303
2019 Zhao W, Zhang L, Luo Q, Hu Z, Zhang W, Smith S, Yang J. Single Mo1(Cr1) Atom on Nitrogen-Doped Graphene Enables Highly Selective Electroreduction of Nitrogen into Ammonia Acs Catalysis. 9: 3419-3425. DOI: 10.1021/Acscatal.8B05061  0.323
2019 Zhao Y, Li B, Yin R, Wang Y, Yang J, Zhang Z, Wang B. Spin Selection Rule in Single-Site Catalysis of Molecular Oxygen Adsorption on Transition-Metal Phthalocyanines The Journal of Physical Chemistry C. 123: 28158-28167. DOI: 10.1021/Acs.Jpcc.9B07720  0.366
2018 Yang S, Liu Y, Gao P, Zhang T, Zhu X, Zhang M, Chen M, Du P, Wang GW, Ji H, Yang J. Azide Passivation of Black Phosphorus Nanosheets: Covalent Functionalization Affords Ambient Stability Enhancement. Angewandte Chemie (International Ed. in English). PMID 30536864 DOI: 10.1002/Anie.201813218  0.335
2018 Hu L, Kang L, Yang J, Huang B, Liu F. Significantly enhanced magnetoresistance in monolayer WTevia heterojunction engineering: a first-principles study. Nanoscale. PMID 30465685 DOI: 10.1039/C8Nr04391D  0.308
2018 Wang Y, Li X, Zheng X, Yang J. Manipulation of spin and magnetic anisotropy in bilayer magnetic molecular junctions. Physical Chemistry Chemical Physics : Pccp. PMID 30306171 DOI: 10.1039/C8Cp05759A  0.328
2018 Xin N, Li X, Jia C, Gong Y, Li M, Wang S, Zhang G, Yang J, Guo X. Tuning Charge Transport in Aromatic-Ring Single-Molecule Junctions via Ionic Liquid Gating. Angewandte Chemie (International Ed. in English). PMID 30215882 DOI: 10.1002/Anie.201807465  0.35
2018 Liu Z, Wang H, Sun J, Sun R, Wang ZF, Yang J. Penta-PtN: an ideal two-dimensional material for nanoelectronics. Nanoscale. PMID 30118120 DOI: 10.1039/C8Nr05561K  0.312
2018 Li P, Li Z, Yang J. Rational Design of Two-Dimensional Anode Materials: BS as a Strained Graphene. The Journal of Physical Chemistry Letters. PMID 30095265 DOI: 10.1021/Acs.Jpclett.8B02035  0.334
2018 Zhuang S, Liao L, Zhao Y, Yuan J, Yao C, Liu X, Li J, Deng H, Yang J, Wu Z. Is the kernel-staples match a key-lock match? Chemical Science. 9: 2437-2442. PMID 29732119 DOI: 10.1039/C7Sc05019D  0.303
2018 Qiu Z, Li P, Li Z, Yang J. Atomistic Simulations of Graphene Growth: From Kinetics to Mechanism. Accounts of Chemical Research. PMID 29493220 DOI: 10.1021/Acs.Accounts.7B00592  0.306
2018 He L, Yuan J, Xia N, Liao L, Liu X, Gan Z, Wang C, Yang J, Wu Z. Kernel Tuning and the Non-uniform Influence on Optical and Electrochemical Gaps of Bimetal Nanoclusters. Journal of the American Chemical Society. PMID 29470909 DOI: 10.1021/Jacs.7B12083  0.337
2018 Yuan J, Zhang W, Li X, Yang J. A high performance catalyst for methane conversion to methanol: graphene supported single atom Co. Chemical Communications (Cambridge, England). PMID 29435530 DOI: 10.1039/C7Cc08713F  0.311
2018 Sun J, Li X, Yang J. The roles of buckled geometry and water environment in the excitonic properties of graphitic C3N4. Nanoscale. PMID 29411812 DOI: 10.1039/C7Nr08541A  0.322
2018 Chen Z, Zhang R, Yang J. A First-Principles Study on Layered C2N-Metal Interfaces. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 29400982 DOI: 10.1021/Acs.Langmuir.7B03801  0.313
2018 Zhuo Z, Wu X, Yang J. Two-dimensional silicon crystals with sizable band gaps and ultrahigh carrier mobility. Nanoscale. PMID 29292469 DOI: 10.1039/C7Nr08172C  0.337
2018 Zeng X, Zhao S, Li Z, Yang J. Electron-phonon interaction in a Ca 2 N monolayer: Intrinsic mobility of electrene Physical Review B. 98: 155443. DOI: 10.1103/Physrevb.98.155443  0.333
2018 Liu Z, Jin Y, Yang Y, Wang ZF, Yang J. Surface alloy engineering in 2D trigonal lattice: giant Rashba spin splitting and two large topological gaps New Journal of Physics. 20: 23041. DOI: 10.1088/1367-2630/Aaab98  0.32
2018 Wu H, Luo Q, Zhang R, Zhang W, Yang J. Single Pt atoms supported on oxidized graphene as a promising catalyst for hydrolysis of ammonia borane Chinese Journal of Chemical Physics. 31: 641-648. DOI: 10.1063/1674-0068/31/Cjcp1804063  0.322
2018 Lv H, Wu D, Li X, Wu X, Yang J. Two-dimensional transitional metal dihydride crystals with anisotropic and spin-polarized Fermi Dirac cones Journal of Materials Chemistry C. 6: 11243-11247. DOI: 10.1039/C8Tc03489C  0.331
2018 Yuan H, Li Z, Yang J. Atomically thin semiconducting penta-PdP2 and PdAs2 with ultrahigh carrier mobility Journal of Materials Chemistry C. 6: 9055-9059. DOI: 10.1039/C8Tc03368D  0.3
2018 Sun Z, Lv H, Zhuo Z, Jalil A, Zhang W, Wu X, Yang J. A new phase of the two-dimensional ReS2 sheet with tunable magnetism Journal of Materials Chemistry C. 6: 1248-1254. DOI: 10.1039/C7Tc05303G  0.334
2018 Tan S, Feng H, Ji Y, Zheng Q, Shi Y, Zhao J, Zhao A, Yang J, Luo Y, Wang B, Hou JG. Visualizing Elementary Reactions of Methanol by Electrons and Holes on TiO2(110) Surface The Journal of Physical Chemistry C. 122: 28805-28814. DOI: 10.1021/Acs.Jpcc.8B09784  0.42
2018 Wan Y, Sun Y, Wu X, Yang J. Ambipolar Half-Metallicity in One-Dimensional Metal–(1,2,4,5-Benzenetetramine) Coordination Polymers via Carrier Doping Journal of Physical Chemistry C. 122: 989-994. DOI: 10.1021/Acs.Jpcc.7B12022  0.328
2017 Li Z, Chen S, Sun J, Li X, Qiu H, Yang J. Spatial and thickness dependence of coupling interaction of surface states and influence on transport and optical properties of few-layer Bi2Se3. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 29286284 DOI: 10.1088/1361-648X/Aaa476  0.301
2017 Yan H, Lin Y, Wu H, Zhang W, Sun Z, Cheng H, Liu W, Wang C, Li J, Huang X, Yao T, Yang J, Wei S, Lu J. Bottom-up precise synthesis of stable platinum dimers on graphene. Nature Communications. 8: 1070. PMID 29057957 DOI: 10.1038/S41467-017-01259-Z  0.349
2017 Chen H, Li B, Yang J. Proximity Effect Induced Spin Injection in Phosphorene on Magnetic Insulator. Acs Applied Materials & Interfaces. PMID 29035031 DOI: 10.1021/Acsami.7B11454  0.313
2017 Hu W, Lin L, Zhang R, Yang C, Yang J. Highly Efficient Photocatalytic Water Splitting over Edge-Modified Phosphorene Nanoribbons. Journal of the American Chemical Society. PMID 29027456 DOI: 10.1021/Jacs.7B08474  0.307
2017 Wang Y, Li X, Zheng X, Yang J. Spin switch in iron phthalocyanine on Au(111) surface by hydrogen adsorption. The Journal of Chemical Physics. 147: 134701. PMID 28987089 DOI: 10.1063/1.4996970  0.356
2017 Zhang L, Yu YJ, Chen LG, Luo Y, Yang B, Kong FF, Chen G, Zhang Y, Zhang Q, Luo Y, Yang JL, Dong ZC, Hou JG. Electrically driven single-photon emission from an isolated single molecule. Nature Communications. 8: 580. PMID 28924226 DOI: 10.1038/S41467-017-00681-7  0.362
2017 Zhang R, Li Z, Yang J. Two-Dimensional Stoichiometric Boron Oxides as a Versatile Platform for Electronic Structure Engineering. The Journal of Physical Chemistry Letters. PMID 28841375 DOI: 10.1021/Acs.Jpclett.7B01721  0.31
2017 Song H, Fu C, Li N, Zhu H, Peng Z, Zhao W, Dai J, Xing L, Huang Z, Chen W, Wang Y, Yang J, Wu K. On the shuttling mechanism of a chlorine atom in a chloroaluminum phthalocyanine based molecular switch. Physical Chemistry Chemical Physics : Pccp. PMID 28805851 DOI: 10.1039/C7Cp03153J  0.326
2017 Cao Y, Chen S, Luo Q, Yan H, Lin Y, Liu W, Cao L, Lu J, Yang J, Yao T, Wei S. Atomic insight into optimizing hydrogen evolution pathway over a Co1-N4 single-site photocatalyst. Angewandte Chemie (International Ed. in English). PMID 28782165 DOI: 10.1002/Anie.201706467  0.314
2017 Zhang Y, Meng QS, Zhang L, Luo Y, Yu YJ, Yang B, Zhang Y, Esteban R, Aizpurua J, Luo Y, Yang JL, Dong ZC, Hou JG. Sub-nanometre control of the coherent interaction between a single molecule and a plasmonic nanocavity. Nature Communications. 8: 15225. PMID 28524881 DOI: 10.1038/Ncomms15225  0.381
2017 Cui P, Choi JH, Zeng C, Li Z, Yang J, Zhang Z. A Kinetic Pathway towards High-Density Ordered N Doping of Epitaxial Graphene on Cu(111) Using C5NCl5 Precursors. Journal of the American Chemical Society. PMID 28497683 DOI: 10.1021/Jacs.6B12506  0.334
2017 Li X, Lv H, Dai J, Ma L, Zeng XC, Wu X, Yang J. Half-Metallicity in One-Dimensional Metal Trihydride Molecular Nanowires. Journal of the American Chemical Society. PMID 28453273 DOI: 10.1021/Jacs.7B01369  0.32
2017 Sun Y, Zhuo Z, Wu X, Yang J. Room-Temperature Ferromagnetism in 2D Fe2Si Nanosheet with Enhanced Spin-Polarization Ratio. Nano Letters. PMID 28441496 DOI: 10.1021/Acs.Nanolett.6B04884  0.312
2017 Shen X, Pan Y, Liu B, Yang J, Zeng J, Peng Z. More accurate depiction of adsorption energy on transition metals using work function as one additional descriptor. Physical Chemistry Chemical Physics : Pccp. PMID 28421210 DOI: 10.1039/C7Cp01817G  0.323
2017 Mao K, Wu X, Yang J. Enhanced selective oxidation of h-BN nanosheet through a substrate-mediated localized charge effect. Physical Chemistry Chemical Physics : Pccp. PMID 28120960 DOI: 10.1039/C6Cp07402B  0.328
2017 Wang H, Li X, Liu Z, Yang J. ψ-Phosphorene: a new allotrope of phosphorene. Physical Chemistry Chemical Physics : Pccp. PMID 28058442 DOI: 10.1039/C6Cp07944J  0.337
2017 Hu W, Yang J. Two-dimensional van der Waals heterojunctions for functional materials and devices Journal of Materials Chemistry C. 5: 12289-12297. DOI: 10.1039/C7Tc04697A  0.342
2017 Fu C, Li X, Luo QQ, Yang J. Two-dimensional multilayer M2CO2 (M = Sc, Zr, Hf) as photocatalysts for hydrogen production from water splitting: a first principles study Journal of Materials Chemistry. 5: 24972-24980. DOI: 10.1039/C7Ta08812D  0.335
2017 Wang J, Huang J, Meng J, Li Q, Yang J. Enhanced photoelectrochemical performance of anatase TiO2 for water splitting via surface codoping Rsc Advances. 7: 39877-39884. DOI: 10.1039/C7Ra03175K  0.334
2017 Wang J, Zhang M, Meng J, Li Q, Yang J. Single- and few-layer BiOI as promising photocatalysts for solar water splitting Rsc Advances. 7: 24446-24452. DOI: 10.1039/C7Ra01723E  0.328
2017 Liu X, Yuan J, Yao C, Chen J, Li L, Bao X, Yang J, Wu Z. Crystal and Solution Photoluminescence of MAg24(SR)18 (M = Ag/Pd/Pt/Au) Nanoclusters and Some Implications for the Photoluminescence Mechanisms The Journal of Physical Chemistry C. 121: 13848-13853. DOI: 10.1021/Acs.Jpcc.7B01730  0.3
2017 Wang H, Li B, Yang J. Electronic, Optical, and Mechanical Properties of Diamond Nanowires Encapsulated in Carbon Nanotubes: A First-Principles View The Journal of Physical Chemistry C. 121: 3661-3672. DOI: 10.1021/Acs.Jpcc.6B12864  0.327
2017 Li X, Yang J. Low-dimensional half-metallic materials: theoretical simulations and design Wiley Interdisciplinary Reviews: Computational Molecular Science. 7. DOI: 10.1002/Wcms.1314  0.301
2016 Liu S, Hu W, Nath JK, Tong J, Hou X, Liu W, Yang J, Liu B. [Ti12In6O18(OOCC6H5)30]: a multifunctional hetero-polyoxotitanate nanocluster with high stability and visible photoactivity. Dalton Transactions (Cambridge, England : 2003). PMID 27891542 DOI: 10.1039/C6Dt04261A  0.316
2016 Wang Y, Zheng X, Yang J. Kondo screening and spin excitation in few-layer CoPc molecular assembly stacking on Pb(111) surface: A DFT+HEOM study. The Journal of Chemical Physics. 145: 154301. PMID 27782491 DOI: 10.1063/1.4964675  0.33
2016 Wu X, Zhang R, Yang J. A first-principles study of the thermodynamic and electronic properties of Mg and MgH2 nanowires. Physical Chemistry Chemical Physics : Pccp. PMID 27376680 DOI: 10.1039/C6Cp03183H  0.325
2016 Hu L, Wu X, Yang J. Mn2C monolayer: a 2D antiferromagnetic metal with high Néel temperature and large spin-orbit coupling. Nanoscale. PMID 27304676 DOI: 10.1039/C6Nr02417C  0.341
2016 Wang J, Huang J, Meng J, Li Q, Yang J. Double-hole codoped huge-gap semiconductor ZrO2 for visible-light photocatalysis. Physical Chemistry Chemical Physics : Pccp. PMID 27301769 DOI: 10.1039/C6Cp02047J  0.318
2016 Liu L, Li P, Yuan LF, Cheng L, Yang J. From isosuperatoms to isosupermolecules: new concepts in cluster science. Nanoscale. PMID 27296898 DOI: 10.1039/C6Nr01998F  0.301
2016 Wang J, Meng J, Li Q, Yang J. Single-layer cadmium chalcogenides: promising visible-light driven photocatalysts for water splitting. Physical Chemistry Chemical Physics : Pccp. PMID 27296472 DOI: 10.1039/C6Cp01001F  0.347
2016 Qiu Z, Song L, Zhao J, Li Z, Yang J. The Nanoparticle Size Effect in Graphene Cutting: A "Pac-Man" Mechanism. Angewandte Chemie (International Ed. in English). PMID 27218224 DOI: 10.1002/Anie.201602541  0.315
2016 Lu D, Wu H, Dai Y, Shi H, Shao X, Yang S, Yang J, Du P. A cycloparaphenylene nanoring with graphenic hexabenzocoronene sidewalls. Chemical Communications (Cambridge, England). PMID 27172905 DOI: 10.1039/C6Cc03002E  0.308
2016 Zhuo Z, Wu X, Yang J. Two-Dimensional Phosphorous Porous Polymorphs with Tunable Band Gaps. Journal of the American Chemical Society. PMID 27171121 DOI: 10.1021/Jacs.6B02964  0.345
2016 Zhang Y, Luo Y, Zhang Y, Yu YJ, Kuang YM, Zhang L, Meng QS, Luo Y, Yang JL, Dong ZC, Hou JG. Visualizing coherent intermolecular dipole-dipole coupling in real space. Nature. 531: 623-7. PMID 27029277 DOI: 10.1038/Nature17428  0.415
2016 Du H, Sun X, Liu X, Wu X, Wang J, Tian M, Zhao A, Luo Y, Yang J, Wang B, Hou JG. Surface Landau levels and spin states in bismuth (111) ultrathin films. Nature Communications. 7: 10814. PMID 26964494 DOI: 10.1038/Ncomms10814  0.432
2016 Guo H, Saidi WA, Yang J, Zhao J. Nano-scale polar-nonpolar oxide heterostructures for photocatalysis. Nanoscale. PMID 26932200 DOI: 10.1039/C5Nr08689B  0.318
2016 Gao S, Lin Y, Jiao X, Sun Y, Luo Q, Zhang W, Li D, Yang J, Xie Y. Partially oxidized atomic cobalt layers for carbon dioxide electroreduction to liquid fuel. Nature. 529: 68-71. PMID 26738592 DOI: 10.1038/Nature16455  0.308
2016 Wang Y, Zheng X, Yang J. Environment-modulated Kondo phenomena in FePc/Au(111) adsorption systems Physical Review B - Condensed Matter and Materials Physics. 93. DOI: 10.1103/Physrevb.93.125114  0.374
2016 Fu B, Shi Q, Li Q, Yang J. In-gap localized states induced by adsorbates on silicene Physical Review B - Condensed Matter and Materials Physics. 93. DOI: 10.1103/Physrevb.93.085430  0.352
2016 Sun J, Zhang R, Li X, Yang J. A many-body GW + BSE investigation of electronic and optical properties of C2N Applied Physics Letters. 109: 133108. DOI: 10.1063/1.4963654  0.331
2016 Hu W, Wang T, Zhang R, Yang J. Effects of interlayer coupling and electric fields on the electronic structures of graphene and MoS2 heterobilayers Journal of Materials Chemistry C. 4: 1776-1781. DOI: 10.1039/C6Tc00207B  0.338
2016 Fu C, Luo Q, Li X, Yang J. Two-dimensional van der Waals nanocomposites as Z-scheme type photocatalysts for hydrogen production from overall water splitting Journal of Materials Chemistry. 4: 18892-18898. DOI: 10.1039/C6Ta08769H  0.316
2016 Yan N, Liao L, Yuan J, Lin Y, Weng L, Yang J, Wu Z. Bimetal Doping in Nanoclusters: Synergistic or Counteractive? Chemistry of Materials. 28: 8240-8247. DOI: 10.1021/Acs.Chemmater.6B03132  0.305
2016 Wang J, Chen S, Li Q, Yang J. Anatase TiO2 codoping with sulfur and acceptor IIB metals for water splitting International Journal of Hydrogen Energy. 41: 13050-13057. DOI: 10.1016/J.Ijhydene.2016.05.073  0.319
2016 Hu W, Yang J. First-principles study of two-dimensional van der Waals heterojunctions Computational Materials Science. 112: 518-526. DOI: 10.1016/J.Commatsci.2015.06.033  0.358
2015 Yao C, Lin YJ, Yuan J, Liao L, Zhu M, Weng LH, Yang J, Wu Z. Mono-Cadmium vs Mono-Mercury Doping of Au25 Nanoclusters. Journal of the American Chemical Society. PMID 26595532 DOI: 10.1021/Jacs.5B09627  0.323
2015 Jiang S, Zhang Y, Zhang R, Hu C, Liao M, Luo Y, Yang J, Dong Z, Hou JG. Distinguishing adjacent molecules on a surface using plasmon-enhanced Raman scattering. Nature Nanotechnology. PMID 26214250 DOI: 10.1038/Nnano.2015.170  0.419
2015 Liao L, Zhou S, Dai Y, Liu L, Yao C, Fu C, Yang J, Wu Z. Mono-Mercury Doping of Au25 and the HOMO/LUMO Energies Evaluation Employing Differential Pulse Voltammetry. Journal of the American Chemical Society. 137: 9511-4. PMID 26196263 DOI: 10.1021/Jacs.5B03483  0.301
2015 Liu Q, Li X, Xiao Z, Zhou Y, Chen H, Khalil A, Xiang T, Xu J, Chu W, Wu X, Yang J, Wang C, Xiong Y, Jin C, Ajayan PM, et al. Stable Metallic 1T-WS2 Nanoribbons Intercalated with Ammonia Ions: The Correlation between Structure and Electrical/Optical Properties. Advanced Materials (Deerfield Beach, Fla.). PMID 26177725 DOI: 10.1002/Adma.201502134  0.308
2015 Jin Y, Li X, Yang J. Single layer of MX3 (M = Ti, Zr; X = S, Se, Te): a new platform for nano-electronics and optics. Physical Chemistry Chemical Physics : Pccp. PMID 26118742 DOI: 10.1039/C5Cp02813B  0.343
2015 Li Z, Li X, Yang J. Comparative Study on Electronic Structures of Sc and Ti Contacts with Monolayer and Multilayer MoS2. Acs Applied Materials & Interfaces. 7: 12981-7. PMID 26018612 DOI: 10.1021/Acsami.5B02782  0.337
2015 Hu L, Zhao J, Yang J. Nano-scale displacement sensing based on van der Waals interactions. Nanoscale. 7: 8962-7. PMID 25920431 DOI: 10.1039/C5Nr00023H  0.33
2015 Feng F, Guo H, Li D, Wu C, Wu J, Zhang W, Fan S, Yang Y, Wu X, Yang J, Ye B, Xie Y. Highly efficient photothermal effect by atomic-thickness confinement in two-dimensional ZrNCl nanosheets. Acs Nano. 9: 1683-91. PMID 25594337 DOI: 10.1021/Nn506473M  0.349
2015 Cheng L, Zhang X, Jin B, Yang J. Superatom-atom super-bonding in metallic clusters: a new look to the mystery of an Au20 pyramid. Nanoscale. 6: 12440-4. PMID 25259476 DOI: 10.1039/C4Nr03550J  0.331
2015 Wang Y, Zheng X, Li B, Yang J. Understanding the Kondo resonance in the d-CoPc/Au(111) adsorption system. The Journal of Chemical Physics. 141: 084713. PMID 25173036 DOI: 10.1063/1.4893953  0.365
2015 Yan LJ, Cheng LJ, Yang JL. SP3-Hybridization Feature of Ag4 Superatom in Superatomic Molecules Chinese Journal of Chemical Physics. 28: 476-480. DOI: 10.1063/1674-0068/28/Cjcp1505105  0.345
2015 Zhang R, Li B, Yang J. A First-Principles Study on Electron Donor and Acceptor Molecules Adsorbed on Phosphorene The Journal of Physical Chemistry C. 119: 2871-2878. DOI: 10.1021/Jp5116564  0.369
2015 Zhang R, Li B, Yang J. Correction to “A First-Principles Study on Electron Donor and Acceptor Molecules Adsorbed on Phosphorene” The Journal of Physical Chemistry C. 119: 23294-23294. DOI: 10.1021/Acs.Jpcc.5B09181  0.319
2015 Yan L, Cheng L, Yang J. Tetrahedral Au17+: A Superatomic Molecule with a Au13 FCC Core The Journal of Physical Chemistry C. 119: 23274-23278. DOI: 10.1021/Acs.Jpcc.5B07917  0.341
2015 Hu W, Yang J. Defects in Phosphorene Journal of Physical Chemistry C. 119: 20474-20480. DOI: 10.1021/Acs.Jpcc.5B06077  0.327
2015 Xu C, Cheng L, Yang J. Theoretical investigation on icosahedral C60(FeCp)12: A hybrid of C60and ferrocene International Journal of Quantum Chemistry. 115: 1621-1628. DOI: 10.1002/Qua.24995  0.31
2015 Qin X, Shang H, Xiang H, Li Z, Yang J. HONPAS: A linear scaling open‐source solution for large system simulations International Journal of Quantum Chemistry. 115: 647-655. DOI: 10.1002/Qua.24837  0.32
2014 Dai J, Wu X, Yang J, Zeng XC. Porous Boron Nitride with Tunable Pore Size. The Journal of Physical Chemistry Letters. 5: 393-8. PMID 26270717 DOI: 10.1021/Jz4026535  0.307
2014 Dai J, Wu X, Yang J, Zeng XC. AlxC Monolayer Sheets: Two-Dimensional Networks with Planar Tetracoordinate Carbon and Potential Applications as Donor Materials in Solar Cell. The Journal of Physical Chemistry Letters. 5: 2058-65. PMID 26270493 DOI: 10.1021/Jz500674E  0.361
2014 Hu W, Lin L, Yang C, Yang J. Electronic structure and aromaticity of large-scale hexagonal graphene nanoflakes. The Journal of Chemical Physics. 141: 214704. PMID 25481158 DOI: 10.1063/1.4902806  0.381
2014 Xu C, Cheng L, Yang J. Double aromaticity in transition metal centered double-ring boron clusters M@B2n (M = Ti, Cr, Fe, Ni, Zn; n = 6, 7, 8). The Journal of Chemical Physics. 141: 124301. PMID 25273431 DOI: 10.1063/1.4895727  0.304
2014 Zhao S, Li Z, Yang J. Obtaining two-dimensional electron gas in free space without resorting to electron doping: an electride based design. Journal of the American Chemical Society. 136: 13313-8. PMID 25188520 DOI: 10.1021/Ja5065125  0.371
2014 Hu L, Zhao J, Yang J. First principles study of fluorine substitution on two-dimensional germanane. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 26: 335302. PMID 25071091 DOI: 10.1088/0953-8984/26/33/335302  0.344
2014 Li X, Wu X, Yang J. Half-metallicity in MnPSe₃ exfoliated nanosheet with carrier doping. Journal of the American Chemical Society. 136: 11065-9. PMID 25036853 DOI: 10.1021/Ja505097M  0.344
2014 Mao K, Li L, Zhang W, Pei Y, Zeng XC, Wu X, Yang J. A theoretical study of single-atom catalysis of CO oxidation using Au embedded 2D h-BN monolayer: a CO-promoted O₂ activation. Scientific Reports. 4: 5441. PMID 24962006 DOI: 10.1038/Srep05441  0.322
2014 Ma C, Sun H, Zhao Y, Li B, Li Q, Zhao A, Wang X, Luo Y, Yang J, Wang B, Hou JG. Evidence of van Hove singularities in ordered grain boundaries of graphene. Physical Review Letters. 112: 226802. PMID 24949783 DOI: 10.1103/Physrevlett.112.226802  0.404
2014 Wang J, Meng Q, Huang J, Li Q, Yang J. Band structure engineering of anatase TiO2 by metal-assisted P-O coupling. The Journal of Chemical Physics. 140: 174705. PMID 24811653 DOI: 10.1063/1.4873419  0.308
2014 Meng Q, Guan Z, Huang J, Li Q, Yang J. Electronic and optical properties of TiO2 nanotubes and arrays: a first-principles study. Physical Chemistry Chemical Physics : Pccp. 16: 11519-26. PMID 24803292 DOI: 10.1039/C4Cp01077A  0.344
2014 Huang J, Wang W, Li Q, Yang J. Negative differential resistance devices by using N-doped graphene nanoribbons. The Journal of Chemical Physics. 140: 164703. PMID 24784295 DOI: 10.1063/1.4871739  0.371
2014 Li X, Wu X, Yang J. Room-temperature half-metallicity in La(Mn,Zn)AsO alloy via element substitutions. Journal of the American Chemical Society. 136: 5664-9. PMID 24673252 DOI: 10.1021/Ja412317S  0.305
2014 Hu W, Xia N, Wu X, Li Z, Yang J. Silicene as a highly sensitive molecule sensor for NH3, NO and NO2. Physical Chemistry Chemical Physics : Pccp. 16: 6957-62. PMID 24595614 DOI: 10.1039/C3Cp55250K  0.323
2014 Li X, Li Z, Yang J. Proposed photosynthesis method for producing hydrogen from dissociated water molecules using incident near-infrared light. Physical Review Letters. 112: 018301. PMID 24483934 DOI: 10.1103/Physrevlett.112.018301  0.347
2014 Zhong JQ, Qin X, Zhang JL, Kera S, Ueno N, Wee AT, Yang J, Chen W. Energy level realignment in weakly interacting donor-acceptor binary molecular networks. Acs Nano. 8: 1699-707. PMID 24433044 DOI: 10.1021/Nn406050E  0.353
2014 Zhao J, Zheng Q, Petek H, Yang J. Nonnuclear nearly free electron conduction channels induced by doping charge in nanotube-molecular sheet composites. The Journal of Physical Chemistry. A. 118: 7255-60. PMID 24401149 DOI: 10.1021/Jp410460M  0.352
2014 Wang Y, Sun H, Tan S, Feng H, Cheng Z, Zhao J, Zhao A, Wang B, Luo Y, Yang J, Hou JG. Role of point defects on the reactivity of reconstructed anatase titanium dioxide (001) surface. Nature Communications. 4: 2214. PMID 23896829 DOI: 10.1038/Ncomms3214  0.388
2014 Zhao A, Tan S, Li B, Wang B, Yang J, Hou JG. STM tip-assisted single molecule chemistry. Physical Chemistry Chemical Physics : Pccp. 15: 12428-41. PMID 23788046 DOI: 10.1039/C3Cp51446C  0.34
2014 Zhang J, Li X, Yang J. SiN-SiC nanofilm: A nano-functional ceramic with bipolar magnetic semiconducting character Applied Physics Letters. 104: 172403. DOI: 10.1063/1.4874335  0.304
2014 Li X, Yang J. CrXTe3 (X = Si, Ge) nanosheets: two dimensional intrinsic ferromagnetic semiconductors Journal of Materials Chemistry C. 2: 7071-7076. DOI: 10.1039/C4Tc01193G  0.358
2014 Guo H, Lu N, Dai J, Zeng XC, Wu X, Yang J. Electronic structure engineering in chemically modified ultrathin ZnO nanofilms via a built-in heterointerface Rsc Advances. 4: 18718-18723. DOI: 10.1039/C4Ra02517B  0.378
2014 Guan Z, Wang W, Huang J, Wu X, Li Q, Yang J. Tunable Electronic and Magnetic Properties of Graphene Flake-Doped Boron Nitride Nanotubes The Journal of Physical Chemistry C. 118: 28616-28624. DOI: 10.1021/Jp5089349  0.355
2014 Guan Z, Wang J, Huang J, Wu X, Li Q, Yang J. Metal-Free Magnetism and Half-Metallicity of Carbon Nitride Nanotubes: A First-Principles Study The Journal of Physical Chemistry C. 118: 22491-22498. DOI: 10.1021/Jp508617K  0.317
2014 Wang L, He C, Zhang W, Li Z, Yang J. Methanol-Selective Oxidation Pathways on Au Surfaces: A First-Principles Study The Journal of Physical Chemistry C. 118: 17511-17520. DOI: 10.1021/Jp501620H  0.304
2014 Wu P, Zhai X, Li Z, Yang J. Bilayer Graphene Growth via a Penetration Mechanism The Journal of Physical Chemistry C. 118: 6201-6206. DOI: 10.1021/Jp4108156  0.313
2014 Wang L, Luo Q, Zhang W, Yang J. Transition metal atom embedded graphene for capturing CO: A first-principles study International Journal of Hydrogen Energy. 39: 20190-20196. DOI: 10.1016/J.Ijhydene.2014.10.034  0.323
2013 Hu W, Li Z, Yang J. Structural, electronic, and optical properties of hybrid silicene and graphene nanocomposite. The Journal of Chemical Physics. 139: 154704. PMID 24160530 DOI: 10.1063/1.4824887  0.343
2013 Wang Z, Pan N, Li Z, Yang J. A first-principles study of ZnO polar surface growth: adsorption of Zn(x)O(y) clusters. The Journal of Chemical Physics. 139: 124704. PMID 24089792 DOI: 10.1063/1.4821749  0.312
2013 Dai Y, Ni S, Li Z, Yang J. Diffusion and desorption of oxygen atoms on graphene. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 25: 405301. PMID 24025730 DOI: 10.1088/0953-8984/25/40/405301  0.316
2013 Li X, Zhao J, Yang J. Semihydrogenated BN sheet: a promising visible-light driven photocatalyst for water splitting. Scientific Reports. 3: 1858. PMID 23681171 DOI: 10.1038/Srep01858  0.31
2013 Huang J, Li Q, Yang J. Tuning the electronic properties of N@C60 molecule: a theoretical study. Journal of Nanoscience and Nanotechnology. 13: 1053-8. PMID 23646570 DOI: 10.1166/Jnn.2013.6116  0.343
2013 Hu W, Li Z, Yang J. Electronic and optical properties of graphene and graphitic ZnO nanocomposite structures. The Journal of Chemical Physics. 138: 124706. PMID 23556741 DOI: 10.1063/1.4796602  0.333
2013 Lin C, Zhu X, Feng J, Wu C, Hu S, Peng J, Guo Y, Peng L, Zhao J, Huang J, Yang J, Xie Y. Hydrogen-incorporated TiS2 ultrathin nanosheets with ultrahigh conductivity for stamp-transferrable electrodes. Journal of the American Chemical Society. 135: 5144-51. PMID 23473406 DOI: 10.1021/Ja400041F  0.312
2013 Zhu H, Qin X, Sun X, Yan W, Yang J, Xie Y. Rocking-chair configuration in ultrathin lithium vanadate-graphene hybrid nanosheets for electrical modulation. Scientific Reports. 3: 1246. PMID 23409237 DOI: 10.1038/Srep01246  0.318
2013 Hu W, Li Z, Yang J. Diamond as an inert substrate of graphene. The Journal of Chemical Physics. 138: 054701. PMID 23406135 DOI: 10.1063/1.4789420  0.325
2013 Hu W, Li Z, Yang J, Hou J. Nondecaying long range effect of surface decoration on the charge state of NV center in diamond. The Journal of Chemical Physics. 138: 034702. PMID 23343288 DOI: 10.1063/1.4775364  0.326
2013 Cheng L, Ren C, Zhang X, Yang J. New insight into the electronic shell of Au(38)(SR)(24): a superatomic molecule. Nanoscale. 5: 1475-8. PMID 23334777 DOI: 10.1039/C2Nr32888G  0.34
2013 Jiang H, Wu P, Hou Z, Li Z, Yang J. Orientation-sensitive nonlinear growth of graphene: An epitaxial growth mechanism determined by geometry Physical Review B. 88. DOI: 10.1103/Physrevb.88.054304  0.307
2013 Tian SX, Wu B, Xia L, Wang Y, Li H, Zeng X, Luo Y, Yang J. Publisher's Note: Coherent interference in the resonant dissociative electron attachment to carbon monoxide [Phys. Rev. A88, 012708 (2013)] Physical Review A. 88. DOI: 10.1103/Physreva.88.019903  0.358
2013 Lei S, Li B, Huang J, Li Q, Yang J. A First-Principles Investigation of the Carrier Doping Effect on the Magnetic Properties of Defective Graphene Chinese Physics Letters. 30: 77502. DOI: 10.1088/0256-307X/30/7/077502  0.342
2013 Lei S, Li B, Kan E, Huang J, Li Q, Yang J. Carrier-tunable magnetism of graphene with single-atom vacancy Journal of Applied Physics. 113: 213709. DOI: 10.1063/1.4809562  0.354
2013 Lei S, Feng W, Li B, Li Q, Zhao A, Wang B, Yang J, Hou JG. Orbital-selective single molecule rectifier on graphene-covered Ru(0001) surface Applied Physics Letters. 102: 163506. DOI: 10.1063/1.4803443  0.349
2013 Li X, Wu X, Yang J. Control of spin in a La(Mn,Zn)AsO alloy by carrier doping Journal of Materials Chemistry C. 1: 7197-7201. DOI: 10.1039/C3Tc31514B  0.302
2013 Dai J, Wu X, Yang J, Zeng XC. Unusual Metallic Microporous Boron Nitride Networks Journal of Physical Chemistry Letters. 4: 3484-3488. DOI: 10.1021/Jz4018877  0.348
2013 Dai J, Zhao Y, Wu X, Zeng XC, Yang J. Organometallic Hexahapto-Functionalized Graphene: Band Gap Engineering with Minute Distortion to the Planar Structure Journal of Physical Chemistry C. 117: 22156-22161. DOI: 10.1021/Jp408347W  0.301
2013 Yuan Y, Cheng L, Yang J. Electronic Stability of Phosphine-Protected Au20 Nanocluster: Superatomic Bonding The Journal of Physical Chemistry C. 117: 13276-13282. DOI: 10.1021/Jp402816B  0.363
2013 Wu Z, Xu L, Zhang W, Ma Y, Yuan Q, Jin Y, Yang J, Huang W. Structure sensitivity of low-temperature NO decomposition on Au surfaces Journal of Catalysis. 304: 112-122. DOI: 10.1016/J.Jcat.2013.04.013  0.303
2013 Huang J, Wang W, Yang S, Li Q, Yang J. Spin-polarized transport properties of Mn@Au6 cluster Chemical Physics Letters. 590: 111-115. DOI: 10.1016/J.Cplett.2013.10.049  0.318
2013 Hu W, Li Z, Yang J. Surface and size effects on the charge state of NV center in nanodiamonds Computational and Theoretical Chemistry. 1021: 49-53. DOI: 10.1016/J.Comptc.2013.06.015  0.348
2012 Zhang K, Fu Q, Pan N, Yu X, Liu J, Luo Y, Wang X, Yang J, Hou J. Direct writing of electronic devices on graphene oxide by catalytic scanning probe lithography. Nature Communications. 3: 1194. PMID 23149739 DOI: 10.1038/Ncomms2200  0.417
2012 Wang W, Ji Y, Zhang H, Zhao A, Wang B, Yang J, Hou JG. Negative differential resistance in a hybrid silicon-molecular system: resonance between the intrinsic surface-states and the molecular orbital. Acs Nano. 6: 7066-76. PMID 22793258 DOI: 10.1021/Nn302107K  0.331
2012 Tan S, Feng H, Ji Y, Wang Y, Zhao J, Zhao A, Wang B, Luo Y, Yang J, Hou JG. Observation of photocatalytic dissociation of water on terminal Ti sites of TiO2(110)-1 × 1 surface. Journal of the American Chemical Society. 134: 9978-85. PMID 22658233 DOI: 10.1021/Ja211919K  0.408
2012 Yuan L, Li Z, Yang J, Hou JG. Diamondization of chemically functionalized graphene and graphene-BN bilayers. Physical Chemistry Chemical Physics : Pccp. 14: 8179-84. PMID 22569845 DOI: 10.1039/C2Cp40635G  0.335
2012 Dai J, Li Z, Yang J, Hou J. A first-principles prediction of two-dimensional superconductivity in pristine B₂C single layers. Nanoscale. 4: 3032-5. PMID 22481534 DOI: 10.1039/C2Nr12018F  0.309
2012 Kan E, Hu W, Xiao C, Lu R, Deng K, Yang J, Su H. Half-metallicity in organic single porous sheets. Journal of the American Chemical Society. 134: 5718-21. PMID 22440006 DOI: 10.1021/Ja210822C  0.332
2012 Zhao Y, Wu X, Yang J, Zeng XC. Oxidation of a two-dimensional hexagonal boron nitride monolayer: a first-principles study. Physical Chemistry Chemical Physics : Pccp. 14: 5545-50. PMID 22407363 DOI: 10.1039/C2Cp40081B  0.329
2012 Wu P, Jiang H, Zhang W, Li Z, Hou Z, Yang J. Lattice mismatch induced nonlinear growth of graphene. Journal of the American Chemical Society. 134: 6045-51. PMID 22401172 DOI: 10.1021/Ja301791X  0.314
2012 Xie J, Wu C, Hu S, Dai J, Zhang N, Feng J, Yang J, Xie Y. Ambient rutile VO2(R) hollow hierarchitectures with rich grain boundaries from new-state nsutite-type VO2, displaying enhanced hydrogen adsorption behavior. Physical Chemistry Chemical Physics : Pccp. 14: 4810-6. PMID 22389065 DOI: 10.1039/C2Cp40409E  0.31
2012 Huang J, Xu K, Lei S, Su H, Yang S, Li Q, Yang J. Iron-phthalocyanine molecular junction with high spin filter efficiency and negative differential resistance. The Journal of Chemical Physics. 136: 064707. PMID 22360215 DOI: 10.1063/1.3684551  0.33
2012 Chen F, Hu Z, Ji Y, Zhao A, Wang B, Yang J, Hou JG. Interactions in different domains of truxenone supramolecular assembly on Au(111). Physical Chemistry Chemical Physics : Pccp. 14: 3980-6. PMID 22322404 DOI: 10.1039/C2Cp23190E  0.321
2012 Ni S, Li Z, Yang J. Oxygen molecule dissociation on carbon nanostructures with different types of nitrogen doping. Nanoscale. 4: 1184-9. PMID 22159283 DOI: 10.1039/C1Nr11086A  0.332
2012 Zhu W, Li W, Shi Q, Wang X, Wang X, Yang J, Hou J. Vacancy-induced splitting of the Dirac nodal point in graphene Physical Review B. 85: 73407. DOI: 10.1103/Physrevb.85.073407  0.309
2012 Shang B, Yuan L, Yang J. First-principles Study of Geometric and Electronic Structures of Si(111)-√7 × √3-In Surface Reconstruction Chinese Journal of Chemical Physics. 25: 403-408. DOI: 10.1088/1674-0068/25/04/403-408  0.326
2012 Xu K, Hu S, Wu C, Lin C, Lu X, Peng L, Yang J, Xie Y. Highly entangled K0.5V2O5 superlong nanobelt membranes for flexible nonvolatile memory devices Journal of Materials Chemistry. 22: 18214. DOI: 10.1039/C2Jm34031C  0.338
2012 Guo H, Zhao Y, Lu N, Kan E, Zeng XC, Wu X, Yang J. Tunable Magnetism in a Nonmetal-Substituted ZnO Monolayer: A First-Principles Study Journal of Physical Chemistry C. 116: 11336-11342. DOI: 10.1021/Jp2125069  0.346
2012 Kan E, Ren H, Wu F, Li Z, Lu R, Xiao C, Deng K, Yang J. Why the Band Gap of Graphene Is Tunable on Hexagonal Boron Nitride Journal of Physical Chemistry C. 116: 3142-3146. DOI: 10.1021/Jp2106988  0.502
2012 Xu K, Huang J, Guan Z, Li Q, Yang J. Transport spin polarization of magnetic C28 molecular junctions Chemical Physics Letters. 535: 111-115. DOI: 10.1016/J.Cplett.2012.03.066  0.302
2012 Zhang W, Li Z, Wang B, Yang J. Scanning tunneling microscopy and density functional theory combined studies of rutile TiO2 (1 1 0) surface chemistry: Watch surface processes at the atomic scale International Journal of Quantum Chemistry. 113: 89-95. DOI: 10.1002/Qua.24281  0.341
2011 Feng J, Sun X, Wu C, Peng L, Lin C, Hu S, Yang J, Xie Y. Metallic few-layered VS2 ultrathin nanosheets: high two-dimensional conductivity for in-plane supercapacitors. Journal of the American Chemical Society. 133: 17832-8. PMID 21951158 DOI: 10.1021/Ja207176C  0.33
2011 Shang H, Li Z, Yang J. Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals: basis function fitting and integral screening. The Journal of Chemical Physics. 135: 034110. PMID 21786990 DOI: 10.1063/1.3610379  0.31
2011 Wang YF, Tian SX, Yang J. Resonant dissociative electron attachments to cysteine and cystine. Physical Chemistry Chemical Physics : Pccp. 13: 15597-602. PMID 21785790 DOI: 10.1039/C1Cp21267B  0.307
2011 Wu C, Feng F, Feng J, Dai J, Peng L, Zhao J, Yang J, Si C, Wu Z, Xie Y. Hydrogen-incorporation stabilization of metallic VO2(R) phase to room temperature, displaying promising low-temperature thermoelectric effect. Journal of the American Chemical Society. 133: 13798-801. PMID 21634432 DOI: 10.1021/Ja203186F  0.301
2011 Zhao Y, Wu X, Yang J, Zeng XC. Ab initio theoretical study of non-covalent adsorption of aromatic molecules on boron nitride nanotubes. Physical Chemistry Chemical Physics : Pccp. 13: 11766-72. PMID 21603684 DOI: 10.1039/C1Cp20534J  0.362
2011 Fu Q, Yang J, Wang XB. On the electronic structures and electron affinities of the m-benzoquinone (BQ) diradical and the o-, p-BQ molecules: a synergetic photoelectron spectroscopic and theoretical study. The Journal of Physical Chemistry. A. 115: 3201-7. PMID 21449549 DOI: 10.1021/Jp1120542  0.352
2011 Li B, Li Z, Yang J, Hou JG. STM studies of single molecules: molecular orbital aspects. Chemical Communications (Cambridge, England). 47: 2747-62. PMID 21293811 DOI: 10.1039/C0Cc03021J  0.332
2011 Tan S, Zhao Y, Zhao J, Wang Z, Ma C, Zhao A, Wang B, Luo Y, Yang J, Hou J. CO 2 dissociation activated through electron attachment on the reduced rutile TiO 2 (110)-1×1 surface Physical Review B. 84: 155418. DOI: 10.1103/Physrevb.84.155418  0.428
2011 Liu Q, Li Z, Yang J. Nearly Free Electron State in Graphane Nanoribbon Superlattice Chinese Journal of Chemical Physics. 24: 22-24. DOI: 10.1088/1674-0068/24/01/22-24  0.346
2011 Lu N, Yin D, Li Z, Yang J. Structure of Graphene Oxide: Thermodynamics versus Kinetics The Journal of Physical Chemistry C. 115: 11991-11995. DOI: 10.1021/Jp204476Q  0.335
2011 Kan E, Wu F, Xiang H, Yang J, Whangbo M. Half-Metallic Dirac Point in B-Edge Hydrogenated BN Nanoribbons The Journal of Physical Chemistry C. 115: 17252-17254. DOI: 10.1021/Jp2015269  0.33
2011 Liu Y, Wu X, Zhao Y, Zeng XC, Yang J. Half-Metallicity in Hybrid Graphene/Boron Nitride Nanoribbons with Dihydrogenated Edges Journal of Physical Chemistry C. 115: 9442-9450. DOI: 10.1021/Jp201350E  0.327
2011 Fu Q, Yang J, Luo Y. A First Principles Study on the Dissociation and Rotation Processes of a Single O2 Molecule on the Pt(111) Surface The Journal of Physical Chemistry C. 115: 6864-6869. DOI: 10.1021/Jp200687T  0.432
2011 Zhang W, Wu P, Li Z, Yang J. First-Principles Thermodynamics of Graphene Growth on Cu Surfaces The Journal of Physical Chemistry C. 115: 17782-17787. DOI: 10.1021/Jp2006827  0.318
2011 Wu X, Zhou R, Yang J, Zeng XC. Density-Functional Theory Studies of Step-Kinked Carbon Nanotubes Journal of Physical Chemistry C. 115: 4235-4239. DOI: 10.1021/Jp110717K  0.303
2010 Hu S, Zhao J, Jin Y, Yang J, Petek H, Hou JG. Nearly free electron superatom states of carbon and boron nitride nanotubes. Nano Letters. 10: 4830-8. PMID 21049977 DOI: 10.1021/Nl1023854  0.367
2010 Fu Q, Luo Y, Yang J, Hou J. Understanding the concept of randomness in inelastic electron tunneling excitations. Physical Chemistry Chemical Physics : Pccp. 12: 12012-23. PMID 20714472 DOI: 10.1039/B926310A  0.444
2010 Ren H, Yang J, Luo Y. Identifying configuration and orientation of adsorbed molecules by inelastic electron tunneling spectra. The Journal of Chemical Physics. 133: 064702. PMID 20707581 DOI: 10.1063/1.3474807  0.551
2010 Wang XB, Fu Q, Yang J. Electron affinities and electronic structures of o-, m-, and p-hydroxyphenoxyl radicals: a combined low-temperature photoelectron spectroscopic and Ab initio calculation study. The Journal of Physical Chemistry. A. 114: 9083-9. PMID 20669925 DOI: 10.1021/Jp103752T  0.322
2010 Fu Q, Yang J, Luo Y. First-principles calculations of adsorption and dehydrogenation of trans-2-butene molecule on Pd(110) surface. The Journal of Chemical Physics. 131: 154703. PMID 20568876 DOI: 10.1063/1.3234419  0.403
2010 Liang H, Li Z, Yang J. Single-stranded DNA adsorption on chiral molecule coated Au surface: a molecular dynamics study. Physical Chemistry Chemical Physics : Pccp. 12: 4431-4. PMID 20407716 DOI: 10.1039/B923012B  0.301
2010 Li Z, Li B, Yang J, Hou JG. Single-Molecule Chemistry of Metal Phthalocyanine on Noble Metal Surfaces Accounts of Chemical Research. 43: 954-962. PMID 20359193 DOI: 10.1021/Ar9001558  0.359
2010 Pan S, Zhao A, Wang B, Yang J, Hou J. Controlling electronic States and transport properties at the level of single molecules. Advanced Materials (Deerfield Beach, Fla.). 22: 1967-71. PMID 20301130 DOI: 10.1002/Adma.200903795  0.349
2010 Shang H, Li Z, Yang J. Implementation of exact exchange with numerical atomic orbitals. The Journal of Physical Chemistry. A. 114: 1039-43. PMID 20070129 DOI: 10.1021/Jp908836Z  0.319
2010 Zhang W, Carravetta V, Li Z, Luo Y, Yang J. Oxidation states of graphene: insights from computational spectroscopy. The Journal of Chemical Physics. 131: 244505. PMID 20059077 DOI: 10.1063/1.3276339  0.423
2010 MINATO T, SAINOO Y, KIM Y, KATO HS, AIKA K, KAWAI M, ZHAO J, PETEK H, HUANG T, HE W, WANG B, WANG Z, ZHAO Y, YANG J, HOU J. The Electronic State and Spatial Distribution of Excess Charge Created by Oxygen Vacancies on Titanium Dioxide Surfaces Hyomen Kagaku. 31: 474-479. DOI: 10.1380/Jsssj.31.474  0.332
2010 Hu S, Zhao A, Kan E, Cui X, Zhang X, Ming F, Fu Q, Xiang H, Yang J, Xiao X. Electrical rectification by selective wave-function coupling in small Ag clusters onSi(111)−(7×7) Physical Review B. 81. DOI: 10.1103/Physrevb.81.115458  0.305
2010 Zhang H, Dai J, Zhang Y, Qu D, Ji H, Wu G, Wang XF, Chen XH, Wang B, Zeng C, Yang J, Hou JG. 2×2structure and charge inhomogeneity at the surface of superconductingBaFe2−xCoxAs2(x=0–0.32) Physical Review B. 81. DOI: 10.1103/Physrevb.81.104520  0.307
2010 Shang H, Xiang H, Li Z, Yang J. Linear scaling electronic structure calculations with numerical atomic basis set International Reviews in Physical Chemistry. 29: 665-691. DOI: 10.1080/0144235X.2010.520454  0.315
2010 Jiang J, Sun L, Gao B, Wu Z, Lu W, Yang J, Luo Y. Structure dependent quantum confinement effect in hydrogen-terminated nanodiamond clusters Journal of Applied Physics. 108: 094303. DOI: 10.1063/1.3503365  0.402
2010 Kan E, Xiang H, Wu F, Lee C, Yang J, Whangbo M. Ferrimagnetism in zigzag graphene nanoribbons induced by main-group adatoms Applied Physics Letters. 96: 102503. DOI: 10.1063/1.3327884  0.316
2010 Zhou C, Ren Z, Tan S, Ma Z, Mao X, Dai D, Fan H, Yang X, Larue J, Cooper R, Wodtke AM, Wang Z, Li Z, Wang B, Yang J, et al. Site-specific photocatalytic splitting of methanol on TiO2(110) Chemical Science. 1: 575-580. DOI: 10.1039/C0Sc00316F  0.306
2010 Wang Z, Zhao Y, Cui X, Tan S, Zhao A, Wang B, Yang J, Hou JG. Adsorption of CO on Rutile TiO2(110)-1 × 1 Surface with Preadsorbed O Adatoms The Journal of Physical Chemistry C. 114: 18222-18227. DOI: 10.1021/Jp1059165  0.317
2010 Zhou J, Li H, Zhang L, Cheng J, Zhao H, Chu W, Yang J, Luo Y, Wu Z. Tuning Magnetism in Transition-Metal-Doped 3C Silicon Carbide Polytype The Journal of Physical Chemistry C. 115: 253-256. DOI: 10.1021/Jp105121Y  0.419
2010 Li H, Dai J, Li J, Zhang S, Zhou J, Zhang L, Chu W, Chen D, Zhao H, Yang J, Wu Z. Electronic Structures and Magnetic Properties of GaN Sheets and Nanoribbons The Journal of Physical Chemistry C. 114: 11390-11394. DOI: 10.1021/Jp1024558  0.345
2010 Li X, Ren H, Wang L, Cheng K, Yang J, Luo Y. Important Structural Factors Controlling the Conductance of DNA Pairs in Molecular Junctions The Journal of Physical Chemistry C. 114: 14240-14242. DOI: 10.1021/Jp100798G  0.53
2010 Wu C, Zhu H, Dai J, Yan W, Yang J, Tian Y, Wei S, Xie Y. Room-Temperature Ferromagnetic Silver Vanadium Oxide (Ag1.2V3O8): A Magnetic Semiconductor Nanoring Structure Advanced Functional Materials. 20: 3666-3672. DOI: 10.1002/Adfm.201001179  0.301
2009 Xiang H, Kan E, Wei SH, Whangbo MH, Yang J. "Narrow" graphene nanoribbons made easier by partial hydrogenation. Nano Letters. 9: 4025-30. PMID 19995081 DOI: 10.1021/Nl902198U  0.318
2009 Pan S, Fu Q, Huang T, Zhao A, Wang B, Luo Y, Yang J, Hou J. Design and control of electron transport properties of single molecules. Proceedings of the National Academy of Sciences of the United States of America. 106: 15259-63. PMID 19706435 DOI: 10.1073/Pnas.0903131106  0.435
2009 Zhao Y, Wang Z, Cui X, Huang T, Wang B, Luo Y, Yang J, Hou J. What are the adsorption sites for CO on the reduced TiO2(110)-1 x 1 surface? Journal of the American Chemical Society. 131: 7958-9. PMID 19456126 DOI: 10.1021/Ja902259K  0.409
2009 Huang J, Li Q, Li Z, Yang J. Rectifying effect in polar conjugated molecular junctions: a first-principles study. Journal of Nanoscience and Nanotechnology. 9: 774-8. PMID 19441390 DOI: 10.1166/Jnn.2009.C022  0.332
2009 Li Z, Zhang W, Luo Y, Yang J, Hou JG. How graphene is cut upon oxidation? Journal of the American Chemical Society. 131: 6320-1. PMID 19374352 DOI: 10.1021/Ja8094729  0.396
2009 Li HB, Tian SX, Yang J. Theoretical study of the stepwise protonation of the dioxo manganese(V) porphyrin. The Journal of Physical Chemistry. B. 112: 15807-12. PMID 19367950 DOI: 10.1021/Jp808443N  0.334
2009 Ren H, Yang J, Luo Y. Simulation of inelastic electronic tunneling spectra of adsorbates from first principles. The Journal of Chemical Physics. 130: 134707. PMID 19355764 DOI: 10.1063/1.3106235  0.568
2009 Zhao J, Feng M, Yang J, Petek H. The superatom states of fullerenes and their hybridization into the nearly free electron bands of fullerites. Acs Nano. 3: 853-64. PMID 19351148 DOI: 10.1021/Nn800834K  0.399
2009 Zhang J, Li B, Cui X, Wang B, Yang J, Hou JG. Spontaneous chiral resolution in supramolecular assembly of 2,4,6-tris(2-pyridyl)-1,3,5-triazine on Au(111). Journal of the American Chemical Society. 131: 5885-5890. PMID 19338337 DOI: 10.1021/Ja9001986  0.312
2009 Minato T, Sainoo Y, Kim Y, Kato HS, Aika K, Kawai M, Zhao J, Petek H, Huang T, He W, Wang B, Wang Z, Zhao Y, Yang J, Hou JG. The electronic structure of oxygen atom vacancy and hydroxyl impurity defects on titanium dioxide (110) surface. The Journal of Chemical Physics. 130: 124502. PMID 19334846 DOI: 10.1063/1.3082408  0.368
2009 Zhu W, Shi Q, Wang X, Chen J, Yang J, Hou J. Shape of disorder-broadened Landau subbands in graphene Physical Review Letters. 102: 56803-56803. PMID 19257535 DOI: 10.1103/Physrevlett.102.056803  0.302
2009 Zhang W, Gao B, Yang J, Wu Z, Carravetta V, Luo Y. Electronic structure of [121]tetramantane-6-thiol on gold and silver surfaces. The Journal of Chemical Physics. 130: 054705. PMID 19206987 DOI: 10.1063/1.3072334  0.467
2009 Du W, Wang B, Xu L, Hu Z, Cui X, Pan BC, Yang J, Hou JG. Identifying atomic geometry and electronic structure of (2 x 3)-Sr/Si(100) surface and its initial oxidation. The Journal of Chemical Physics. 129: 164707. PMID 19045298 DOI: 10.1063/1.3001580  0.357
2009 Zhang W, Li Z, Luo Y, Yang J. A first-principles study of NO adsorption and oxidation on Au(111) surface. The Journal of Chemical Physics. 129: 134708. PMID 19045117 DOI: 10.1063/1.2985668  0.405
2009 Zhao J, Yang J, Petek H. Theoretical study of the molecular and electronic structure of methanol on a TiO2 (110 ) surface Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/Physrevb.80.235416  0.383
2009 Liu W, Wang ZF, Shi QW, Yang J, Liu F. Band-gap scaling of graphene nanohole superlattices Physical Review B. 80. DOI: 10.1103/Physrevb.80.233405  0.322
2009 Dai J, Li Z, Yang J. First Principles Study on FeAs Single Layers Chinese Journal of Chemical Physics. 22: 139-142. DOI: 10.1088/1674-0068/22/02/139-142  0.301
2009 Fu Q, Yang J, Luo Y. Mechanism for tautomerization induced conductance switching of naphthalocyanin molecule Applied Physics Letters. 95: 182103. DOI: 10.1063/1.3224186  0.397
2009 Xu K, Huang J, Lei S, Su H, Boey FYC, Li Q, Yang J. Efficient organometallic spin filter based on Europium-cyclooctatetraene wire The Journal of Chemical Physics. 131: 104704. DOI: 10.1063/1.3224175  0.327
2009 Wu F, Kan E, Xiang H, Wei S, Whangbo M, Yang J. Magnetic states of zigzag graphene nanoribbons from first principles Applied Physics Letters. 94: 223105. DOI: 10.1063/1.3147854  0.314
2009 Ren H, Li Q, Luo Y, Yang J. Graphene nanoribbon as a negative differential resistance device Applied Physics Letters. 94: 173110. DOI: 10.1063/1.3126451  0.552
2009 Lu N, Li Z, Yang J. Electronic Structure Engineering via On-Plane Chemical Functionalization: A Comparison Study on Two-Dimensional Polysilane and Graphane The Journal of Physical Chemistry C. 113: 16741-16746. DOI: 10.1021/Jp904208G  0.374
2009 Zhang W, Li Z, Luo Y, Yang J. First Principles Study on the Geometric and Electronic Structures of the FeO/Pt(111) Surface The Journal of Physical Chemistry C. 113: 8302-8305. DOI: 10.1021/Jp810751J  0.434
2009 Huang J, Li Q, Su H, Yang J. Transport properties through diarylethene derivatives between carbon nanotube electrodes: A theoretical study Chemical Physics Letters. 479: 120-124. DOI: 10.1016/J.Cplett.2009.08.006  0.329
2009 Fu Q, Yuan L, Luo Y, Yang J. Exploring at nanoscale from first principles Frontiers of Physics in China. 4: 256-268. DOI: 10.1007/S11467-009-0057-Z  0.432
2009 Shi Q, Wang Z, Li Q, Yang J. Chiral selective tunneling induced graphene nanoribbon switch Frontiers of Physics in China. 4: 373-377. DOI: 10.1007/S11467-009-0027-5  0.311
2009 Zhang W, Li Z, Luo Y, Yang J. Density functional study on mechanism of CO oxidation with activated water on O/Au (111) surface Science Bulletin. 54: 1973-1977. DOI: 10.1007/S11434-009-0057-Y  0.392
2008 Sun L, Li Y, Li Z, Li Q, Zhou Z, Chen Z, Yang J, Hou JG. Electronic structures of SiC nanoribbons. The Journal of Chemical Physics. 129: 174114. PMID 19045340 DOI: 10.1063/1.3006431  0.343
2008 Kan E, Wu X, Li Z, Zeng XC, Yang J, Hou JG. Half-metallicity in hybrid BCN nanoribbons Journal of Chemical Physics. 129: 84712-84712. PMID 19044846 DOI: 10.1063/1.2971187  0.347
2008 Sun L, Li Q, Ren H, Su H, Shi QW, Yang J. Strain effect on electronic structures of graphene nanoribbons: A first-principles study. The Journal of Chemical Physics. 129: 074704. PMID 19044789 DOI: 10.1063/1.2958285  0.486
2008 Chen Q, Chen T, Pan G, Yan H, Song W, Wan L, Li Z, Wang Z, Shang B, Yuan L, Yang J. Structural selection of graphene supramolecular assembly oriented by molecular conformation and alkyl chain Proceedings of the National Academy of Sciences of the United States of America. 105: 16849-16854. PMID 18974221 DOI: 10.1073/Pnas.0809427105  0.354
2008 Zhang W, Yang J, Luo Y, Monti S, Carravetta V. Quantum molecular dynamics study of water on TiO2(110) surface. The Journal of Chemical Physics. 129: 064703. PMID 18715098 DOI: 10.1063/1.2955452  0.397
2008 He W, Li Z, Yang J, Hou JG. Electronic structures of organic molecule encapsulated BN nanotubes under transverse electric field. The Journal of Chemical Physics. 129: 024710. PMID 18624555 DOI: 10.1063/1.2946708  0.319
2008 Zhao A, Hu Z, Wang B, Xiao X, Yang J, Hou JG. Kondo effect in single cobalt phthalocyanine molecules adsorbed on Au(111) monoatomic steps. The Journal of Chemical Physics. 128: 234705. PMID 18570517 DOI: 10.1063/1.2940338  0.32
2008 He W, Li Z, Yang J, Hou JG. A first principles study on organic molecule encapsulated boron nitride nanotubes. The Journal of Chemical Physics. 128: 164701. PMID 18447473 DOI: 10.1063/1.2901026  0.357
2008 Kan EJ, Li Z, Yang J, Hou JG. Half-metallicity in edge-modified zigzag graphene nanoribbons. Journal of the American Chemical Society. 130: 4224-5. PMID 18331034 DOI: 10.1021/Ja710407T  0.331
2008 Yuan Y, Deng K, Liu Y, Tang C, Tan W, Huang D, Yang J, Wang X. A theoretical study of the TiC5 cluster. The Journal of Chemical Physics. 128: 064314. PMID 18282045 DOI: 10.1063/1.2828550  0.341
2008 Hu S, Kan EJ, Yang J. First-principles study of interaction between H2 molecules and BN nanotubes with BN divacancies. The Journal of Chemical Physics. 127: 164718. PMID 17979382 DOI: 10.1063/1.2786988  0.328
2008 Kan EJ, Xiang HJ, Yang J, Hou JG. Electronic structure of atomic Ti chains on semiconducting graphene nanoribbons: a first-principles study. The Journal of Chemical Physics. 127: 164706. PMID 17979370 DOI: 10.1063/1.2789424  0.375
2008 Kan E, Li Z, Yang J. Magnetism in graphene systems Nano. 3: 433-442. DOI: 10.1142/S1793292008001350  0.32
2008 Wang ZF, Li Q, Shi QW, Wang X, Yang J, Hou JG, Chen J. Chiral selective tunneling induced negative differential resistance in zigzag graphene nanoribbon: A theoretical study Applied Physics Letters. 92: 133114. DOI: 10.1063/1.2904701  0.305
2008 Hu Z, Chen L, Zhao A, Li Z, Wang B, Yang J, Hou JG. Detecting a Molecule-Surface Hybrid State by an Fe-Coated Tip with a Non-s-Like Orbital Journal of Physical Chemistry C. 112: 15603-15606. DOI: 10.1021/Jp8065508  0.306
2008 Hu Z, Li B, Zhao A, Yang J, Hou JG. Electronic and Magnetic Properties of Metal Phthalocyanines on Au(111) Surface: A First-Principles Study The Journal of Physical Chemistry C. 112: 13650-13655. DOI: 10.1021/Jp8043048  0.367
2008 Wang FH, Liu SY, Shang JX, Zhou YS, Li Z, Yang J. Oxygen adsorption on Zr(0 0 0 1) surfaces: Density functional calculations and a multiple-layer adsorption model Surface Science. 602: 2212-2216. DOI: 10.1016/J.Susc.2008.04.033  0.305
2008 Li Z, Huang J, Li Q, Yang J. Protonation effects on electron transport through diblock molecular junctions: A theoretical study Science in China Series B: Chemistry. 51: 1159-1165. DOI: 10.1007/S11426-008-0134-0  0.347
2007 Chen L, Hu Z, Zhao A, Wang B, Luo Y, Yang J, Hou JG. Mechanism for negative differential resistance in molecular electronic devices: local orbital symmetry matching. Physical Review Letters. 99: 146803. PMID 17930698 DOI: 10.1103/Physrevlett.99.146803  0.446
2007 Huang J, Li Q, Ren H, Su H, Shi QW, Yang J. Switching mechanism of photochromic diarylethene derivatives molecular junctions. The Journal of Chemical Physics. 127: 094705. PMID 17824757 DOI: 10.1063/1.2770733  0.525
2007 Xiang HJ, Yang J, Hou JG, Zhu Q. Linear scaling calculation of band edge states and doped semiconductors. The Journal of Chemical Physics. 126: 244707. PMID 17614577 DOI: 10.1063/1.2746322  0.347
2007 Huang T, Hu Z, Zhao A, Wang H, Wang B, Yang J, Hou JG. Quasi chiral phase separation in a two-dimensional orientationally disordered system: 6-nitrospiropyran on Au(111). Journal of the American Chemical Society. 129: 3857-62. PMID 17346042 DOI: 10.1021/Ja066521P  0.306
2007 Wang B, Zhou Y, Ding X, Wang K, Wang X, Yang J, Hou JG. Conduction mechanism of Aviram-Ratner rectifiers with single pyridine-sigma-C(60) oligomers. The Journal of Physical Chemistry. B. 110: 24505-12. PMID 17134209 DOI: 10.1021/Jp065069T  0.343
2007 Xiang HJ, Li Z, Liang WZ, Yang J, Hou JG, Zhu Q. Linear scaling calculation of maximally localized Wannier functions with atomic basis set. The Journal of Chemical Physics. 124: 234108. PMID 16821908 DOI: 10.1063/1.2207622  0.315
2007 Li B, Zeng C, Zhao J, Yang J, Hou JG, Zhu Q. Single-electron tunneling spectroscopy of single C60 in double-barrier tunnel junction. The Journal of Chemical Physics. 124: 64709. PMID 16483231 DOI: 10.1063/1.2163333  0.319
2007 Xiang HJ, Liang WZ, Yang J, Hou JG, Zhu Q. Spin-unrestricted linear-scaling electronic structure theory and its application to magnetic carbon-doped boron nitride nanotubes. The Journal of Chemical Physics. 123: 124105. PMID 16392473 DOI: 10.1063/1.2034448  0.314
2007 Wu X, Li Q, Huang J, Yang J. Nonequilibrium electronic transport of 4,4'-bipyridine molecular junction. The Journal of Chemical Physics. 123: 184712. PMID 16292926 DOI: 10.1063/1.2102902  0.373
2007 Ding X, Li Z, Yang J, Hou JG, Zhu Q. Adsorption energies of molecular oxygen on Au clusters. The Journal of Chemical Physics. 120: 9594-600. PMID 15267971 DOI: 10.1063/1.1665323  0.319
2007 Chen Z, Yang J. Atomic and Molecular Chemisorption of Oxygen in WO4 Clusters Chinese Journal of Chemical Physics. 20: 78-82. DOI: 10.1360/Cjcp2007.20(1).78.5  0.365
2007 Tang C, Deng K, Tan W, Yuan Y, Liu Y, Yang J, Wang X. Frontier orbitals analysis and density-functional energetics for metal-substituted fullerene C58Fe2 The European Physical Journal D. 43: 125-128. DOI: 10.1140/Epjd/E2007-00054-4  0.342
2007 Zhang X, He W, Zhao A, Li H, Chen L, Pai WW, Hou J, Loy MMT, Yang J, Xiao X. Geometric and electronic structure of aC60monolayer on Ag(100) Physical Review B. 75. DOI: 10.1103/Physrevb.75.235444  0.339
2007 Wang ZF, Li Q, Su H, Wang X, Shi QW, Chen J, Yang J, Hou JG. Electronic structure of bilayer graphene: A real-space Green’s function study Physical Review B. 75. DOI: 10.1103/Physrevb.75.085424  0.332
2007 Chen L, Pan BC, Xiang H, Wang B, Yang J, Hou JG, Zhu Q. Observation of local electronic structures of adatom vacancies inSi(111)−(7×7)surface in real space Physical Review B. 75. DOI: 10.1103/Physrevb.75.085329  0.355
2007 Ren H, Li Q, Shi Q, Yang J. Quantum Dot Based on Z-shaped Graphene Nanoribbon: First-principles Study Chinese Journal of Chemical Physics. 20: 489-494. DOI: 10.1088/1674-0068/20/04/489-494  0.487
2007 Wu C, Hu Z, Wang C, Sheng H, Yang J, Xie Y. Hexagonal Cu2SnS3 with metallic character: Another category of conducting sulfides Applied Physics Letters. 91: 143104. DOI: 10.1063/1.2790491  0.308
2007 Kan E, Yuan L, Yang J. Electron-induced ferromagnetic ordering of Co-doped ZnO Journal of Applied Physics. 102: 033915. DOI: 10.1063/1.2763948  0.367
2007 Zhao Y, Zhu X, Huang Y, Wang S, Yang J, Xie Y. Synthesis, Growth Mechanism, and Work Function at Highly Oriented {001} Surfaces of Bismuth Sulfide Microbelts The Journal of Physical Chemistry C. 111: 12145-12148. DOI: 10.1021/Jp073081V  0.304
2007 Monti S, Carravetta V, Zhang W, Yang J. Effects Due to Interadsorbate Interactions on the Dipeptide/TiO2Surface Binding Mechanism Investigated by Molecular Dynamics Simulations The Journal of Physical Chemistry C. 111: 7765-7771. DOI: 10.1021/Jp071095V  0.33
2006 Huang J, Li Q, Ren H, Su H, Yang J. Single quintuple bond [PhCrCrPh] molecule as a possible molecular switch. The Journal of Chemical Physics. 125: 184713. PMID 17115785 DOI: 10.1063/1.2370906  0.508
2006 Liang W, Zhao Y, Sun J, Song J, Hu S, Yang J. Electronic excitation of polyfluorenes: a theoretical study. The Journal of Physical Chemistry. B. 110: 9908-15. PMID 16706446 DOI: 10.1021/Jp0572481  0.322
2006 Chen MD, Li XB, Yang J, Zhang QE, Au CT. A density functional study on beryllium-doped carbon dianion clusters CnBe2- (n = 4-14). The Journal of Physical Chemistry. A. 110: 4502-8. PMID 16571056 DOI: 10.1021/Jp054830G  0.312
2006 Li B, Zhao J, Onda K, Jordan KD, Yang J, Petek H. Ultrafast interfacial proton-coupled electron transfer. Science (New York, N.Y.). 311: 1436-40. PMID 16527974 DOI: 10.1126/Science.1122190  0.323
2006 Wu X, Yang J, Hou JG, Zhu Q. Defects-enhanced dissociation of H2 on boron nitride nanotubes. The Journal of Chemical Physics. 124: 054706. PMID 16468900 DOI: 10.1063/1.2162897  0.332
2006 Lu G, Deng K, Wu H, Yang J, Wang X. Geometric and electronic structures of metal-substitutional fullerene C59Sm and metal-exohedral fullerenes C60Sm. The Journal of Chemical Physics. 124: 054305. PMID 16468867 DOI: 10.1063/1.2162895  0.383
2006 Wu X, Yang J, Hou JG, Zhu Q. Hydrogen adsorption on zigzag (8,0) boron nitride nanotubes. The Journal of Chemical Physics. 121: 8481-5. PMID 15511171 DOI: 10.1063/1.1799958  0.317
2006 Chen Z, Yang J. Theoretical Study on Geometrical and Electronic Properties of Anionic and Neutral V2O6 Clusters Chinese Journal of Chemical Physics. 19: 391-394. DOI: 10.1360/Cjcp2006.19(5).391.4  0.331
2006 Liang W, Sun J, Yang J. Electronic Structures and Optical Properties of Fullerene and Organic Molecule Nanotube Peapods Journal of Computational and Theoretical Nanoscience. 3: 843-851. DOI: 10.1166/Jctn.2006.026  0.311
2006 Xiang HJ, Chen ZY, Yang J. Electronic and piezoelectric properties of BN nanotubes from hybrid density functional method Journal of Computational and Theoretical Nanoscience. 3: 838-842. DOI: 10.1166/Jctn.2006.025  0.313
2006 Chen Z, Xiang H, Li Z, Yang J. CHARGE AND SPIN ORDERING IN Na0.5CoO2 FROM THE HYBRID DENSITY FUNCTIONAL STUDY Journal of Theoretical and Computational Chemistry. 5: 515-522. DOI: 10.1142/S021963360600243X  0.332
2006 HUANG J, LI Q, WU X, MIAO Y, YANG J. TRANSPORT PROPERTY OF TWO ISOELECTRONIC MOLECULES International Journal of Nanoscience. 5: 841-846. DOI: 10.1142/S0219581X06005248  0.34
2006 Yuan Y, Deng K, Liu Y, Tang C, Lu G, Yang J, Wang X. A theoretical study on the excited states of MC3 (M = Sc, V, and Cr) The European Physical Journal D. 40: 243-246. DOI: 10.1140/Epjd/E2006-00163-6  0.338
2006 Du X, Li Q, Su H, Yang J. Electronic and magnetic properties of V-doped anataseTiO2from first principles Physical Review B. 74. DOI: 10.1103/Physrevb.74.233201  0.327
2006 Chen ZY, Xiang HJ, Yang J, Hou JG, Zhu Q. Structural and electronic properties ofOsB2: A hard metallic material Physical Review B. 74. DOI: 10.1103/Physrevb.74.012102  0.308
2006 Zhao J, Li B, Jordan KD, Yang J, Petek H. Interplay between hydrogen bonding and electron solvation on hydrated Ti O2 (110) Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/Physrevb.73.195309  0.374
2006 Wu H, Deng K, Lu G, Yuan Y, Yang J, Wang X. Geometric and electronic properties of Sc2C2@C84 Journal of Physics: Condensed Matter. 18: 7115-7122. DOI: 10.1088/0953-8984/18/31/006  0.311
2006 Song J, Liang WZ, Zhao Y, Yang J. Conformational flexibility and its effect on the vibrationally resolved absorption and fluorescence spectra of oligofluorenes Applied Physics Letters. 89: 071917. DOI: 10.1063/1.2337530  0.33
2006 Lu G, Yuan Y, Deng K, Wu H, Yang J, Wang X. Density-functional energetics and frontier orbitals analysis for the derivatives of the nonclassical four-membered ring fullerene C62 Chemical Physics Letters. 424: 142-145. DOI: 10.1016/J.Cplett.2006.04.063  0.326
2005 Zhao A, Li Q, Chen L, Xiang H, Wang W, Pan S, Wang B, Xiao X, Yang J, Hou JG, Zhu Q. Controlling the Kondo effect of an adsorbed magnetic ion through its chemical bonding. Science (New York, N.Y.). 309: 1542-4. PMID 16141069 DOI: 10.1126/Science.1113449  0.354
2005 Zhao J, Zeng C, Cheng X, Wang K, Wang G, Yang J, Hou JG, Zhu Q. Single C59N molecule as a molecular rectifier. Physical Review Letters. 95: 045502. PMID 16090819 DOI: 10.1103/Physrevlett.95.045502  0.312
2005 Onda K, Li B, Zhao J, Jordan KD, Yang J, Petek H. Wet electrons at the H2O/TiO2(110) surface. Science (New York, N.Y.). 308: 1154-8. PMID 15905397 DOI: 10.1126/Science.1109366  0.351
2005 ZHANG X, DING X, YANG J. DENSITY FUNCTIONAL THEORY STUDY OF W5 CLUSTERS International Journal of Modern Physics B. 19: 2427-2432. DOI: 10.1142/S0217979205031092  0.341
2005 Li Z, Yang J, Hou JG, Zhu Q. Geometrical, electronic, and magnetic properties ofNa0.5CoO2from first principles Physical Review B. 71. DOI: 10.1103/Physrevb.71.024502  0.338
2005 Yang Y, Wang FH, Zhou YS, Yuan L, Yang J. Density functional calculations of the polarizability and second-order hyperpolarizability of C 50Cl 10 Physical Review a - Atomic, Molecular, and Optical Physics. 71. DOI: 10.1103/Physreva.71.013202  0.326
2005 Xiang HJ, Yang J, Hou JG, Zhu Q. Half-metallic ferromagnetism in transition-metal encapsulated boron nitride nanotubes New Journal of Physics. 7: 39-39. DOI: 10.1088/1367-2630/7/1/039  0.301
2005 Xiang HJ, Yang J, Hou JG, Zhu Q. Are fluorinated boron nitride nanotubes n-type semiconductors? Applied Physics Letters. 87: 243113. DOI: 10.1063/1.2142290  0.303
2005 Liang W, Yang J, Sun J. Controllable p and n doping of single-walled carbon nanotubes by encapsulation of organic molecules and fullerene: A theoretical investigation Applied Physics Letters. 86: 223113. DOI: 10.1063/1.1941476  0.35
2005 Li Q, Wu X, Huang J, Yang J. Electronic transport property of 4,4′-bipyridine molecular junction Ultramicroscopy. 105: 293-298. DOI: 10.1016/J.Ultramic.2005.06.052  0.346
2005 Zhang X, Ding X, Dai B, Yang J. Density functional theory study of Wn (n=2–4) clusters Journal of Molecular Structure: Theochem. 757: 113-118. DOI: 10.1016/J.Theochem.2005.09.021  0.336
2005 Sun J, Liang W, Yang J, Gao J. A comparative investigation on electronic structures and optical properties of C60 polymers, periodic fulleriods and carbon nanotubes Journal of Molecular Structure-Theochem. 755: 105-111. DOI: 10.1016/J.Theochem.2005.07.030  0.318
2004 Lai W, Xie D, Yang J, Zhang DH. A first-principles potential energy surface and vibrational states for hydrogen on Cu(100). The Journal of Chemical Physics. 121: 7434-9. PMID 15473816 DOI: 10.1063/1.1796236  0.325
2004 Dai B, Tian L, Yang J. A theoretical study of small copper oxide clusters: Cu2Ox (x = 1 - 4). The Journal of Chemical Physics. 120: 2746-51. PMID 15268419 DOI: 10.1063/1.1638733  0.321
2004 Zhang J, Shi QW, Yang J. Electronic transport in Z-junction carbon nanotubes. The Journal of Chemical Physics. 120: 7733-7. PMID 15267685 DOI: 10.1063/1.1689638  0.324
2004 Li B, Wang H, Yang J, Hou JG. High-resolution scanning tunneling microscopy for molecules. Ultramicroscopy. 98: 317-334. PMID 15046812 DOI: 10.1016/J.Ultramic.2003.08.024  0.326
2004 Gu G, Dai B, Ding X, Yang J. A theoretical study of the Y $\mathsf{_{3}}$ O clusters The European Physical Journal D - Atomic, Molecular and Optical Physics. 29: 27-31. DOI: 10.1140/Epjd/E2004-00003-9  0.361
2004 Chen L, Xiang HJ, Li B, Zhao A, Xiao X, Yang J, Hou JG, Zhu Q. Detecting surface resonance states ofSi(111)−3×3−Agwith a scanning tunneling microscope Physical Review B. 70. DOI: 10.1103/Physrevb.70.245431  0.305
2004 Xiang HJ, Li Z, Yang J, Hou JG, Zhu Q. Electron-phonon coupling in a boron-doped diamond superconductor Physical Review B. 70. DOI: 10.1103/Physrevb.70.212504  0.349
2004 Wu X, Yang J, Hou JG, Zhu Q. Deformation-induced site selectivity for hydrogen adsorption on boron nitride nanotubes Physical Review B. 69. DOI: 10.1103/Physrevb.69.153411  0.315
2003 Wang K, Zhao J, Yang S, Chen L, Li Q, Wang B, Yang S, Yang J, Hou JG, Zhu Q. Unveiling metal-cage hybrid states in a single endohedral metallofullerene. Physical Review Letters. 91: 185504. PMID 14611291 DOI: 10.1103/Physrevlett.91.185504  0.374
2003 Li Z, Yang J, Hou JG, Zhu Q. Inorganic electride: theoretical study on structural and electronic properties. Journal of the American Chemical Society. 125: 6050-1. PMID 12785823 DOI: 10.1021/Ja034020N  0.366
2003 Yuan LF, Yang J, Wang H, Zeng C, Li Q, Wang B, Hou JG, Zhu Q, Chen DM. Low-temperature orientationally ordered structures of two-dimensional C60. Journal of the American Chemical Society. 125: 169-72. PMID 12515519 DOI: 10.1021/Ja025775H  0.316
2003 Li B, Zeng C, Li Q, Yang J, Hou J, Zhu Q. First-Principles Simulation of Scanning Tunneling Microscopy Images of Individual Molecules in Alkanethiol Self-Assembled Monolayers on Au(111) Proceedings of Spie. 5118: 346-353. DOI: 10.1117/12.498630  0.331
2003 Xiang H, Yang J, Hou J, Zhu Q. First-principles study of small-radius single-walled BN nanotubes Physical Review B. 68. DOI: 10.1103/Physrevb.68.035427  0.317
2003 Dai B, Deng K, Yang J, Zhu Q. Excited states of the 3d transition metal monoxides The Journal of Chemical Physics. 118: 9608-9613. DOI: 10.1063/1.1570811  0.332
2003 Deng K, Yang J, Zhu Q. A theoretical study of the NiO2 species The Journal of Chemical Physics. 118: 6868-6873. DOI: 10.1063/1.1559917  0.313
2003 Li B, Zeng C, Li Q, Wang B, Yuan L, Wang H, Yang J, Hou JG, Zhu Q. First-principles simulation of scanning tunneling microscopy images of individual molecules in alkanethiol self-assembled monolayers on Au(111) Journal of Physical Chemistry B. 107: 972-984. DOI: 10.1021/Jp0261861  0.331
2003 Dai B, Yang J. Assignment of photoelectron spectra of AuX2 (X=Cl, Br, and I) clusters Chemical Physics Letters. 379: 512-516. DOI: 10.1016/J.Cplett.2003.08.094  0.308
2002 Zeng C, Li B, Wang B, Wang H, Wang K, Yang J, Hou JG, Zhu Q. What can a scanning tunneling microscope image do for the insulating alkanethiol molecules on Au(111) substrates Journal of Chemical Physics. 117: 851-856. DOI: 10.1063/1.1483846  0.333
2002 Dai B, Deng K, Yang J. A theoretical study of the Y4O cluster Chemical Physics Letters. 364: 188-195. DOI: 10.1016/S0009-2614(02)01330-1  0.316
2002 Li Z, Yang J, Hou JG, Zhu Q. Hybrid density-functional study of SF5CF3 Chemical Physics Letters. 359: 321-325. DOI: 10.1016/S0009-2614(02)00715-7  0.312
2001 Yuan L, Yang J, Li Q, Zhu Q. First-principles investigation forM(CO)n/Ag(110)(M=Fe,Co, Ni, Cu, Zn, and Ag;n=1,2) systems: Geometries, STM images, and vibrational frequencies Physical Review B. 65. DOI: 10.1103/Physrevb.65.035415  0.321
2000 Zeng C, Wang H, Wang B, Yang J, Hou JG. Negative differential-resistance device involving two C60 molecules Applied Physics Letters. 77: 3595-3597. DOI: 10.1063/1.1328773  0.318
2000 Deng K, Yang J, Zhu Q. A theoretical study of the CuO3 species The Journal of Chemical Physics. 113: 7867-7873. DOI: 10.1063/1.1316043  0.307
2000 Yuan L, Yang J, Deng K, Zhu Q. A First-Principles Study on the Structural and Electronic Properties of C36Molecules The Journal of Physical Chemistry A. 104: 6666-6671. DOI: 10.1021/Jp0009913  0.355
1999 Deng K, Yang J, Yuan L, Zhu Q. A theoretical study of the linear OCuO species The Journal of Chemical Physics. 111: 1477-1482. DOI: 10.1063/1.479406  0.345
1999 Wang H, Zeng C, Li Q, Wang B, Yang J, Hou JG, Zhu Q. Scanning tunneling spectroscopy of individual C60 molecules adsorbed on Si(111)-7×7 surface Surface Science. 442. DOI: 10.1016/S0039-6028(99)00977-2  0.315
1999 Li T, Wang K, Yang J, Chen Q. A New Variational Method for the Coupling System of Polaron in a Quantum Well Physica Status Solidi (B). 212: 271-279. DOI: 10.1002/(Sici)1521-3951(199904)212:2<271::Aid-Pssb271>3.0.Co;2-Z  0.301
1996 Wang Y, Wang K, Wan S, Yang J. General properties for two-dimensional polarons with non-zero momentum Physics Letters A. 220: 131-136. DOI: 10.1016/0375-9601(96)00480-X  0.31
1996 Yang J, Deng K, Xiao C, Wang K. Low-spin and high-spin states of Ru13 clusters Physics Letters A. 212: 253-257. DOI: 10.1016/0375-9601(96)00043-6  0.305
1996 Yang J, Deng K, Xiao C, Wang K. Magnetism of the Rh13 cluster Physica Status Solidi (B). 195: 549-552. DOI: 10.1002/Pssb.2221950223  0.319
1994 Xiao C, Yang J, Deng K, Bian Z, Wang K. Electronic structure and Compton profile of CaH2 Journal of Physics: Condensed Matter. 6: 8539-8547. DOI: 10.1088/0953-8984/6/41/016  0.335
1993 Xiao C, Chen W, Yang J, Wang K, Xia S. Crystal-Field Levels, Local Lattice Geometry and Electronic Properties of Titanium-Doped Chrysoberyl Communications in Theoretical Physics. 19: 257-264. DOI: 10.1088/0253-6102/19/3/257  0.305
1992 Xiao C, Yang J, Xia S, Wang K. Electronic structure of Ti3+in BeAl2O4 Journal of Physics: Condensed Matter. 4: 5181-5188. DOI: 10.1088/0953-8984/4/22/016  0.347
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