Lei Fang - Related publications

Affiliations: 
2005 Yale University, New Haven, CT 
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50 most relevant papers in past 60 days:
Year Citation  Score
2019 Xue D, Myles CW. First-Principles Study of the Electronic, Vibrational Properties and Anharmonic Effects of Some Si-Based Type-II Binary Clathrates. Materials (Basel, Switzerland). 12. PMID 30754639 DOI: 10.3390/ma12030536   
2019 Yeu IW, Han G, Park J, Hwang CS, Choi JH. Equilibrium crystal shape of GaAs and InAs considering surface vibration and new (111)B reconstruction: ab-initio thermodynamics. Scientific Reports. 9: 1127. PMID 30718922 DOI: 10.1038/s41598-018-37910-y   
2019 Liu C, Hu T, Wu Y, Gao H, Yang Y, Ren W. Two-dimensional selenium allotropes from first principles and swarm intelligence. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 30736014 DOI: 10.1088/1361-648X/ab059d   
2019 Schwarz U, Kasinathan D, Bergner C, Hunger J, Meier-Kircher K, Akselrud L, Hanfland M, Mezouar M, Glazyrin K, Stinton GW, Husband R, Rosner H, McMahon MI. Distortions in the cubic primitive high-pressure phases of calcium. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 31: 065401. PMID 30523800 DOI: 10.1088/1361-648X/aaf49b   
2019 Mahmood Q, Rashid M, Qurat-Ul-Ain, Noor NA, Bahar Ashiq MG, Ramay SM, Mahmood A. Opto-electronic and thermoelectric properties of MgInX (X = S, Se) spinels via ab-initio calculations. Journal of Molecular Graphics & Modelling. 88: 168-173. PMID 30708283 DOI: 10.1016/j.jmgm.2019.01.010   
2019 Sylvinson M R D, Chen HF, Martin L, Saris PJG, Thompson ME. Rapid Multiscale Computational Screening for OLED Host Materials. Acs Applied Materials & Interfaces. PMID 30640428 DOI: 10.1021/acsami.8b16225   
2019 Dattelbaum DM, Lang JM, Goodwin PM, Gibson LL, Gammel WP, Coe JD, Ticknor C, Leiding JA. Shockwave compression and dissociation of ammonia gas. The Journal of Chemical Physics. 150: 024305. PMID 30646697 DOI: 10.1063/1.5063012   
2019 Vinagre A, Ramos JC, Rebelo C, Basto JF, Messias A, Alberto N, Nogueira R. Pulp Temperature Rise Induced by Light-Emitting Diode Light-Curing Units Using an Ex Vivo Model. Materials (Basel, Switzerland). 12. PMID 30699935 DOI: 10.3390/ma12030411   
2019 Naota T, Inoue R, Naito M, Ehara M. Heat-resistant Properties in the Phosphorescence of trans-Bis[β-(iminomethyl)aryloxy]platinum(II) Complexes: Effect of Aromaticity on d-π Conjugation Platforms. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30623493 DOI: 10.1002/chem.201805785   
2019 Xu H, Liu R, Zhang S, Deng M, Han K, Xu B, Ouyang C, Zhong S. Scandium Molybdate Microstructures with Tunable Phase and Morphology: Microwave Synthesis, Theoretical Calculations, and Photoluminescence Properties. Inorganic Chemistry. PMID 30629430 DOI: 10.1021/acs.inorgchem.8b03056   
2019 He D, Wu T, Wang B, Yang Y, Zhao S, Wang J, Yu H. Novel NaTiSiO anode material for lithium ion batteries. Chemical Communications (Cambridge, England). PMID 30714065 DOI: 10.1039/c9cc00043g   
2019 Ong KP, Wu S, Nguyen TH, Singh DJ, Fan Z, Sullivan MB, Dang C. Multi Band Gap Electronic Structure in CHNHPbI. Scientific Reports. 9: 2144. PMID 30765739 DOI: 10.1038/s41598-018-38023-2   
2019 Faroque MU, Noureen S, Mirza SH, Tahir MN, Ahmed M. Structure and electrostatic properties of the pyrimethamine-3,5-dihydroxybenzoic acid cocrystal in water solvent studied using transferred electron-density parameters. Acta Crystallographica. Section C, Structural Chemistry. 75: 46-53. PMID 30601130 DOI: 10.1107/S2053229618017060   
2019 Perepelitsky E, Shastry BS. Band-Edge Quasiparticles from Electron-Phonon Coupling and Resistivity Saturation. Physical Review Letters. 122: 026602. PMID 30720310 DOI: 10.1103/PhysRevLett.122.026602   
2019 Hussain I, Ali A, Lamiel C, Mohamed SG, Sahoo S, Shim JJ. A 3D walking palm-like core-shell CoMoO@NiCoS@nickel foam composite for high-performance supercapacitors. Dalton Transactions (Cambridge, England : 2003). PMID 30706928 DOI: 10.1039/c8dt04045a   
2019 Troian-Gautier L, Sampaio RN, Piechota EJ, Brady MD, Meyer GJ. Barriers for interfacial back-electron transfer: A comparison between TiO and SnO/TiO core/shell structures. The Journal of Chemical Physics. 150: 041719. PMID 30709314 DOI: 10.1063/1.5054604   
2019 Dubnikova F, Tamburu C, Lifshitz A. The Production of Aliphatic and Aromatic Compounds, in the High Temperature Decomposition of Propargyl Chloride. Single Pulse Shock Tube Experiments, Quantum Chemical Calculations and Computer Modeling. The Journal of Physical Chemistry. A. PMID 30604608 DOI: 10.1021/acs.jpca.8b10515   
2019 Litvinchuk AP, Gavrilenko VI, Tang Z, Guloy A. Optical properties and lattice dynamics of a novel allotrope of orthorhombic elemental germanium. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 30658348 DOI: 10.1088/1361-648X/aaffe9   
2019 Jadczak J, Kutrowska-Girzycka J, Smoleński T, Kossacki P, Huang YS, Bryja L. Exciton binding energy and hydrogenic Rydberg series in layered ReS. Scientific Reports. 9: 1578. PMID 30733485 DOI: 10.1038/s41598-018-37655-8   
2019 Zhang Y, Xia W, Wu Y, Zhang P. Prediction of MXene based 2D tunable band gap semiconductors: GW quasiparticle calculations. Nanoscale. PMID 30768118 DOI: 10.1039/c9nr01160a   
2019 Bo T, Liu PF, Zhang J, Wang F, Wang BT. Tetragonal and trigonal MoB monolayers: two new low-dimensional materials for Li-ion and Na-ion batteries. Physical Chemistry Chemical Physics : Pccp. PMID 30775754 DOI: 10.1039/c9cp00012g   
2019 Jia JH, Chen XL, Liao JZ, Liang D, Yang MX, Yu R, Lu CZ. Highly luminescent copper(i) halide complexes chelated with a tetradentate ligand (PNNP): synthesis, structure, photophysical properties and theoretical studies. Dalton Transactions (Cambridge, England : 2003). PMID 30628618 DOI: 10.1039/c8dt03452d   
2019 Li H, Robertson J. Materials Selection and Mechanism of Non-linear Conduction in Chalcogenide Selector Devices. Scientific Reports. 9: 1867. PMID 30755641 DOI: 10.1038/s41598-018-37717-x   
2019 Ma Z, Ren F, Ming X, Long Y, Volinsky AA. Cu-Doped ZnO Electronic Structure and Optical Properties Studied by First-Principles Calculations and Experiments. Materials (Basel, Switzerland). 12. PMID 30626170 DOI: 10.3390/ma12010196   
2019 Pogna EAA, Chumakov AI, Ferrante C, Ramos MA, Scopigno T. Tracking the Connection between Disorder and Energy Landscape in Glasses Using Geologically Hyperaged Amber. The Journal of Physical Chemistry Letters. PMID 30615469 DOI: 10.1021/acs.jpclett.9b00003   
2019 Wu W, Morales-Acosta MD, Wang Y, Pettes MT. Isotope Effect in Bilayer WSe. Nano Letters. PMID 30753084 DOI: 10.1021/acs.nanolett.8b04269   
2019 Strand J, Chulkov SK, Watkins MB, Shluger AL. First principles calculations of optical properties for oxygen vacancies in binary metal oxides. The Journal of Chemical Physics. 150: 044702. PMID 30709253 DOI: 10.1063/1.5078682   
2019 Khan NA, Viana Parente Lopes JM, Pires JPDS, Lopes Dos Santos JMB. Spectral functions of one-dimensional systems with correlated disorder. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 30703754 DOI: 10.1088/1361-648X/ab03ad   
2019 Lee S, Yamashita KI, Sakata N, Hirao Y, Ogawa K, Ogawa T. Stable Singlet Biradicals of Rare-Earth-Fused Diporphyrin-Triple-Decker Complexes Having Low Energy Gaps and Multi-Redox States. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30609157 DOI: 10.1002/chem.201805927   
2019 Li Y, Zheng YS, Zhu YA, Sui ZJ, Zhou X, Chen, Yuan WK. BEEF-vdW+U method applied to perovskites: Thermodynamic, structural, electronic, and magnetic properties. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 30641492 DOI: 10.1088/1361-648X/aafe3e   
2019 Li Z, Han S, Pan Y, Miao N, Zhou J, Xu H, Sun Z. Origin of high thermoelectric performance with a wide range of compositions for BiSbTe single quintuple layers. Physical Chemistry Chemical Physics : Pccp. 21: 1315-1323. PMID 30574640 DOI: 10.1039/c8cp06534a   
2019 Feldt M, Phung QM, Pierloot K, Mata RA, Harvey JN. On the Limits of Coupled Cluster Calculations for Non-Heme Iron Complexes. Journal of Chemical Theory and Computation. PMID 30605326 DOI: 10.1021/acs.jctc.8b00963   
2019 Wu Z, Liu X, Ji C, Li L, Wang S, Peng Y, Tao K, Sun Z, Hong M, Luo J. Discovery of an Unprecedented Above-Room-Temperature Antiferroelectric in Two-dimensional Hybrid Perovskite. Journal of the American Chemical Society. PMID 30775915 DOI: 10.1021/jacs.8b13827   
2019 Zhang H, Yavorsky BY, Cohen RE. Polar Metallocenes. Molecules (Basel, Switzerland). 24. PMID 30700050 DOI: 10.3390/molecules24030486   
2019 Lichtenstein T, Mamiyev Z, Jeckelmann E, Tegenkamp C, Pfnür H. Anisotropic 2D metallicity: Plasmons in Ge(100)-Au. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 30695765 DOI: 10.1088/1361-648X/ab02c5   
2019 Marsili E, Farag MH, Yang X, De Vico L, Olivucci M. Two-State Three-Mode Parametrization of the Force Field of a Retinal Chromophore Model. The Journal of Physical Chemistry. A. PMID 30753077 DOI: 10.1021/acs.jpca.8b10010   
2019 Thang HV, Albanese E, Pacchioni G. Electronic structure of CuWO4: dielectric-dependent, self-consistent hybrid functional study of a Mott-Hubbard type insulator. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 30650395 DOI: 10.1088/1361-648X/aaff3e   
2019 Xie C, Malbon CL, Guo H, Yarkony DR. Up to a Sign. The Insidious Effects of Energetically Inaccessible Conical Intersections on Unimolecular Reactions. Accounts of Chemical Research. PMID 30707546 DOI: 10.1021/acs.accounts.8b00571   
2019 Qin H, Shi MF, Feng ZJ, Zhang PF, Guo X, Chen XY, Liu FS, Tang B, Liu QJ. Influences of pressure on structural and electronic properties of four types of HMX. Journal of Molecular Modeling. 25: 63. PMID 30756186 DOI: 10.1007/s00894-019-3947-1   
2019 Zhang K, Chen XJ. Temperature effect on vibrational properties of crystalline p-quaterphenyl. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 213: 199-203. PMID 30690302 DOI: 10.1016/j.saa.2019.01.019   
2019 Khan I, Rooh G, Rajaramakrishna R, Srisittipokakun N, Kim HJ, Kirdsiri K, Kaewkhao J. Luminescence characteristics of Sm-doped lithium barium gadolinium silicate glasses for Orange LED's. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 214: 14-20. PMID 30743072 DOI: 10.1016/j.saa.2019.01.086   
2019 Brotton SJ, Kaiser RI. Spectroscopic Study on the Polymer Condensates Formed via Pyrolysis of Levitated Droplets of Dicyanamide-Containing Ionic Liquids. The Journal of Physical Chemistry. A. PMID 30715881 DOI: 10.1021/acs.jpca.8b08993   
2019 Ziolkowska DA, Arnold W, Druffel T, Sunkara MK, Wang H. Rapid and Economic Synthesis of Li7PS6 Solid Electrolyte from Liquid Approach. Acs Applied Materials & Interfaces. PMID 30652844 DOI: 10.1021/acsami.8b19181   
2019 Chen S, Liu H, Liu Q, Zheng Y, Wang B, Huang W, Dong Y, Rong Y, Jiao X, Guan Y, Wang J, Li M, Liu J, Zhang M. One-dimensional parallax-free position-sensitive detector for diffraction measurements based on a home-made thin THGEM. Journal of Synchrotron Radiation. 26: 83-88. PMID 30655471 DOI: 10.1107/S160057751801086X   
2019 Harkins RP, Cramer CJ, Gladfelter WL. Computational Thermochemistry of Mono- and Dinuclear Tin Alkyls Used in Vapor Deposition Processes. The Journal of Physical Chemistry. A. PMID 30746944 DOI: 10.1021/acs.jpca.8b12072   
2019 Wang S, Xu HD, Cai J, Wang YP, Tao HL, Cui Y, He M, Song B, Zhang ZH. Electronic structure of multiferroic BiFeO: Electron energy-loss spectroscopy and first-principles study. Micron (Oxford, England : 1993). 120: 43-47. PMID 30763879 DOI: 10.1016/j.micron.2019.01.012   
2019 Wang Y, Qiu S, Xie S, Zhou L, Hong Y, Chang J, Wu J, Zeng Z. Synthesis and Characterization of Oxygen-embedded Quinoidal Pentacene and Nonacene. Journal of the American Chemical Society. PMID 30632366 DOI: 10.1021/jacs.8b13884   
2019 Du Z, Chen X, Hu W, Chuang C, Xie S, Hu A, Yan W, Kong X, Wu X, Ji H, Wan LJ. Cobalt in Nitrogen-Doped Graphene as Single-Atom Catalyst for High-Sulphur Content Lithium-Sulphur Batteries. Journal of the American Chemical Society. PMID 30764605 DOI: 10.1021/jacs.8b12973   
2019 Pagola GI, Ferraro MB, Provasi PF, Pelloni S, Lazzeretti P. Could electronic anapolar interactions drive enantioselective syntheses in strongly nonuniform magnetic fields? A computational study. Journal of Chemical Theory and Computation. PMID 30640453 DOI: 10.1021/acs.jctc.8b01002   
2019 Xue Y, Wu Z, He X, Yang X, Chen X, Gao Z. Constructing a Z-scheme Heterojunction of Egg-Like Core@shell CdS@TiO₂ Photocatalyst via a Facile Reflux Method for Enhanced Photocatalytic Performance. Nanomaterials (Basel, Switzerland). 9. PMID 30736466 DOI: 10.3390/nano9020222