Yi Luo, Ph.D. - Publications

Affiliations: 
Division of Theoretical Chemistry & Biology Royal Institute of Technology, Stockholm, Stockholms län, Sweden 
Website:
http://www.theochem.kth.se/people/luo/

422 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Ye K, Wang S, Huang Y, Hu M, Zhou D, Luo Y, Ye S, Zhang G, Jiang J. Machine Learning Prediction of Molecular Binding Profiles on Metal-Porphyrin via Spectroscopic Descriptors. The Journal of Physical Chemistry Letters. 1956-1961. PMID 38346267 DOI: 10.1021/acs.jpclett.3c03002  0.317
2024 Meng Q, Zhang J, Zhang Y, Chu W, Mao W, Zhang Y, Yang J, Luo Y, Dong Z, Hou JG. Local heating and Raman thermometry in a single molecule. Science Advances. 10: eadl1015. PMID 38232173 DOI: 10.1126/sciadv.adl1015  0.352
2023 Zou Z, Zhang Y, Liang L, Wei M, Leng J, Jiang J, Luo Y, Hu W. A deep learning model for predicting selected organic molecular spectra. Nature Computational Science. 3: 957-964. PMID 38177591 DOI: 10.1038/s43588-023-00550-y  0.331
2022 Zhong Y, Low J, Zhu Q, Jiang Y, Yu X, Wang X, Zhang F, Shang W, Long R, Yao Y, Yao W, Jiang J, Luo Y, Wang W, Yang J, et al. resource utilization of lunar soil for highly efficient extraterrestrial fuel and oxygen supply. National Science Review. 10: nwac200. PMID 36817839 DOI: 10.1093/nsr/nwac200  0.397
2022 Feng S, Luo Y, Jiang J, Wang S. Examining the Long-Range Effect in Very Long Graphene Nanoribbons: A First-Principles Study. The Journal of Physical Chemistry Letters. 11223-11229. PMID 36445836 DOI: 10.1021/acs.jpclett.2c03184  0.353
2022 Wang X, Jiang S, Hu W, Ye S, Wang T, Wu F, Yang L, Li X, Zhang G, Chen X, Jiang J, Luo Y. Quantitatively Determining Surface-Adsorbate Properties from Vibrational Spectroscopy with Interpretable Machine Learning. Journal of the American Chemical Society. PMID 36001497 DOI: 10.1021/jacs.2c06288  0.495
2022 Cheng A, Jiang Y, Su H, Zhang B, Jiang J, Wang T, Luo Y, Zhang G. Origin of Red-Shifted Phosphorescence from Triphenylamines: Triplet Excimer or Impurity? Angewandte Chemie (International Ed. in English). PMID 35670291 DOI: 10.1002/anie.202206366  0.301
2022 Kong FF, Tian XJ, Zhang Y, Zhang Y, Chen G, Yu YJ, Jing SH, Gao HY, Luo Y, Yang JL, Dong ZC, Hou JG. Wavelike electronic energy transfer in donor-acceptor molecular systems through quantum coherence. Nature Nanotechnology. PMID 35668169 DOI: 10.1038/s41565-022-01142-z  0.373
2021 Dang Q, Tang S, Liu T, Li X, Wang X, Zhong W, Luo Y, Jiang J. Regulating Electronic Spin Moments of Single-Atom Catalyst Sites via Single-Atom Promoter Tuning on S-Vacancy MoS for Efficient Nitrogen Fixation. The Journal of Physical Chemistry Letters. 8355-8362. PMID 34432475 DOI: 10.1021/acs.jpclett.1c02432  0.496
2021 Ye K, Hu M, Li QK, Luo Y, Jiang J, Zhang G. Cooperative Single-Atom Active Centers for Attenuating the Linear Scaling Effect in the Nitrogen Reduction Reaction. The Journal of Physical Chemistry Letters. 5233-5240. PMID 34047561 DOI: 10.1021/acs.jpclett.1c01307  0.326
2021 Zhou H, He F, Chong Y, He L, Jiang J, Luo Y, Zhang G. Bridged Azobenzene Enables Dynamic Control of Through-Space Charge Transfer for Photochemical Conversion. The Journal of Physical Chemistry Letters. 3868-3874. PMID 33856794 DOI: 10.1021/acs.jpclett.1c00772  0.301
2021 Wu F, Zhan S, Yang L, Zhuo Z, Wang X, Li X, Luo Y, Jiang J. Spatial Confinement of a Carbon Nanocone for an Efficient Oxygen Evolution Reaction. The Journal of Physical Chemistry Letters. 2252-2258. PMID 33635648 DOI: 10.1021/acs.jpclett.1c00267  0.519
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  0.403
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  0.388
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  0.393
2021 Tang S, Liu T, Dang Q, Zhou X, Li J, Ge Z, Che H, Luo Y, Jiang J. Synergistic Effect of Boron Nitride and Carbon Domains in Boron Carbide Nitride Nanotube Supported Single Atom Catalysts for Efficient Nitrogen Fixation. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 33565653 DOI: 10.1002/chem.202005182  0.361
2020 Zhu Q, Jiang S, Ye K, Hu W, Zhang J, Niu X, Lin Y, Chen S, Song L, Zhang Q, Jiang J, Luo Y. Hydrogen-Doping-Induced Metal-Like Ultrahigh Free-Carrier Concentration in Metal-Oxide Material for Giant and Tunable Plasmon Resonance. Advanced Materials (Deerfield Beach, Fla.). e2004059. PMID 33174328 DOI: 10.1002/adma.202004059  0.332
2020 Tang S, Dang Q, Liu T, Zhang S, Zhou Z, Li X, Wang X, Sharman E, Luo Y, Jiang J. Realizing a Not-Strong-Not-Weak Polarization Electric Field in Single-Atom Catalysts Sandwiched by Boron Nitride and Graphene Sheets for Efficient Nitrogen Fixation. Journal of the American Chemical Society. PMID 33108173 DOI: 10.1021/jacs.0c09527  0.537
2020 Gong ZY, Xie Z, Tian G, Duan S, Luo Y. Harvesting of surface plasmon polaritons: Role of the confinement factor. The Journal of Chemical Physics. 153: 094107. PMID 32891094 DOI: 10.1063/5.0019914  0.349
2020 Li J, Luo Y. The correct assignment of vibrationally-resolved absorption spectra of protonated anthracene isomers. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 244: 118832. PMID 32871391 DOI: 10.1016/J.Saa.2020.118832  0.305
2020 Hua W, Tian G, Luo Y. Theoretical assessment of vibrationally resolved C1s X-ray photoelectron spectra of simple cyclic molecules. Physical Chemistry Chemical Physics : Pccp. PMID 32869787 DOI: 10.1039/D0Cp02970J  0.355
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  0.454
2020 Sun J, Feng S, Wang X, Zhang G, Luo Y, Jiang J. Regulation of Electronic Structure of Graphene Nanoribbon by Tuning Long-Range Dopant-Dopant Coupling at Distance of Tens of Nanometers. The Journal of Physical Chemistry Letters. 6907-6913. PMID 32787204 DOI: 10.1021/Acs.Jpclett.0C01839  0.559
2020 Xie L, Jiang HJ, Li D, Liu M, Ding Y, Liu Y, Li X, Li X, Zhang H, Hou ZH, Luo Y, Chi L, Qiu X, Xu W. Selectively Scissoring Hydrogen-Bonded Cytosine Dimer Structures Catalyzed by Water Molecules. Acs Nano. PMID 32687310 DOI: 10.1021/Acsnano.0C05227  0.32
2020 Tang S, Liu T, Dang Q, Zhou X, Li XK, Yang T, Luo Y, Sharman E, Jiang J. Synergistic Effect of Surface Terminated Oxygen Vacancy and Single Atom Catalysts on Defective MXenes for Efficient Nitrogen Fixation. The Journal of Physical Chemistry Letters. PMID 32536165 DOI: 10.1021/Acs.Jpclett.0C01415  0.437
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  0.461
2020 Zhang Y, Su P, Mu Y, Zhang GP, Luo Y, Jiang J, Hu W. Mechanism Study of Molecular Deformation of 2,2',5',2"-tetramethylated p-terphenyl-4,4"-dithiol Trapped in Gold Junctions. The Journal of Physical Chemistry Letters. PMID 32419469 DOI: 10.1021/Acs.Jpclett.0C01102  0.4
2020 Xie Z, Duan S, Wang CK, Luo Y. Finding the true pathway for reversible isomerization of a single azobenzene molecule tumbling on Au(111) surface. Nanoscale. PMID 32373867 DOI: 10.1039/D0Nr01629B  0.311
2020 Ye K, Hu M, Li QK, Han Y, Luo Y, Jiang J, Zhang G. Cooperative Nitrogen Activation and Ammonia Synthesis on Densely Monodispersed Mo-N-C Sites. The Journal of Physical Chemistry Letters. PMID 32354216 DOI: 10.1021/Acs.Jpclett.0C00302  0.394
2020 Yu H, Wang Y, Wang X, Zhang J, Ye S, Huang Y, Luo Y, Sharman E, Chen SL, Jiang J. Using Machine Learning to Predict the Dissociation Energy of Organic Carbonyls. The Journal of Physical Chemistry. A. PMID 32315178 DOI: 10.1021/Acs.Jpca.0C01280  0.546
2020 Wang X, Ye S, Hu W, Sharman E, Liu R, Liu Y, Luo Y, Jiang J. Electric Dipole Descriptor for Machine Learning Prediction of Catalyst Surface-Molecular Adsorbate Interactions. Journal of the American Chemical Society. PMID 32297511 DOI: 10.1021/Jacs.0C01825  0.567
2020 Wang H, Jiang S, Liu W, Zhang X, Zhang Q, Luo Y, Xie Y. Ketones as Molecular Co-catalysts for Boosting Exciton-Involved Photocatalytic Molecular Oxygen Activation. Angewandte Chemie (International Ed. in English). PMID 32219966 DOI: 10.1002/Anie.202003042  0.328
2020 Zhu Q, Ye K, Zhu W, Xu W, Zou C, Song L, Sharman E, Wang L, Jin S, Zhang G, Luo Y, Jiang J. A Hydrogenated Metal-Oxide with Full Solar Spectrum Absorption for Highly Efficient Photothermal Water Evaporation. The Journal of Physical Chemistry Letters. PMID 32160473 DOI: 10.1021/Acs.Jpclett.0C00592  0.406
2020 Han Y, Li QK, Ye K, Luo Y, Jiang J, Zhang G. The impact of active site density on oxygen reduction reactions using monodispersed Fe-N-C single-atom catalysts. Acs Applied Materials & Interfaces. PMID 32153177 DOI: 10.1021/Acsami.0C01206  0.418
2020 Li HB, Hua W, Wang Z, Liu A, Jiang J, Luo Y. Theoretical Spectroscopic Studies on Chemical and Electronic Structures of Selenocysteine and Pyrrolysine. The Journal of Physical Chemistry. A. PMID 32091898 DOI: 10.1021/Acs.Jpca.9B10756  0.434
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  0.426
2020 Xie L, Zhu Q, Zhang G, Ye K, Zou C, Prezhdo OV, Wang Z, Luo Y, Jiang J. Tunable Hydrogen Doping of Metal Oxide Semiconductors with Acid-Metal Treatment at Ambient Condition. Journal of the American Chemical Society. PMID 32081005 DOI: 10.1021/Jacs.0C00561  0.398
2020 Jia C, Zhang Y, Wang X, Zhong W, Prezhdo OV, Luo Y, Jiang J. Sharp-tip enhanced catalytic CO oxidation by atomically dispersed Pt1/Pt2 on a raised graphene oxide platform Journal of Materials Chemistry. 8: 12485-12494. DOI: 10.1039/D0Ta04156D  0.581
2020 Li X, Duan S, Sharman E, Zhao Y, Yang L, Zhuo Z, Cui P, Jiang J, Luo Y. Exceeding the volcano relationship in oxygen reduction/evolution reactions using single-atom-based catalysts with dual-active-sites Journal of Materials Chemistry. 8: 10193-10198. DOI: 10.1039/D0Ta01399D  0.422
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  0.444
2020 Sheng S, Ji Y, Yan X, Wei H, Luo Y, Xu H. Azo-Dimerization Mechanisms of p-Aminothiophenol and p-Nitrothiophenol Molecules on Plasmonic Metal Surfaces Revealed by Tip-/Surface-Enhanced Raman Spectroscopy The Journal of Physical Chemistry C. 124: 11586-11594. DOI: 10.1021/Acs.Jpcc.0C01367  0.313
2020 Liang L, Li X, Zhang J, Ling P, Sun Y, Wang C, Zhang Q, Pan Y, Xu Q, Zhu J, Luo Y, Xie Y. Efficient infrared light induced CO2 reduction with nearly 100% CO selectivity enabled by metallic CoN porous atomic layers Nano Energy. 69: 104421. DOI: 10.1016/J.Nanoen.2019.104421  0.318
2019 Zhang Y, Yang B, Ghafoor A, Zhang Y, Zhang YF, Wang RP, Yang JL, Luo Y, Dong ZC, Hou JG. Visually constructing the chemical structure of a single molecule by scanning Raman picoscopy. National Science Review. 6: 1169-1175. PMID 34691995 DOI: 10.1093/nsr/nwz180  0.367
2019 Duan S, Xie Z, Tian G, Luo Y. Effects of Plasmon Modes on Resonant Raman Images of a Single Molecule. The Journal of Physical Chemistry Letters. PMID 31878780 DOI: 10.1021/Acs.Jpclett.9B03491  0.308
2019 Ji Y, Fan T, Luo Y. First-principles study on the mechanism of photocatalytic reduction of nitrobenzene on the rutile TiO(110) surface. Physical Chemistry Chemical Physics : Pccp. PMID 31848529 DOI: 10.1039/C9Cp05010H  0.312
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  0.477
2019 Wang T, Su X, Zhang X, Nie X, Huang L, Zhang X, Sun X, Luo Y, Zhang G. Aggregation-Induced Dual-Phosphorescence from Organic Molecules for Nondoped Light-Emitting Diodes. Advanced Materials (Deerfield Beach, Fla.). e1904273. PMID 31693248 DOI: 10.1002/Adma.201904273  0.318
2019 Zhong W, Zhang G, Zhang Y, Jia C, Yang T, Ji S, Prezhdo OV, Yuan J, Luo Y, Jiang J. Enhanced Activity of CN-Supported Single Co Atom Catalyst by Single Atom Promoter. The Journal of Physical Chemistry Letters. PMID 31660736 DOI: 10.1021/Acs.Jpclett.9B02906  0.443
2019 Hua W, Mukamel S, Luo Y. Transient X-ray Absorption Spectral Fingerprints of the S Dark State in Uracil. The Journal of Physical Chemistry Letters. PMID 31625754 DOI: 10.1021/Acs.Jpclett.9B02692  0.483
2019 Yang T, Huang Y, Yang L, Li X, Wang X, Zhang G, Luo Y, Jiang J. Correction to "Protecting Single Atom Catalysts with Graphene/Carbon-Nitride "Chainmail". The Journal of Physical Chemistry Letters. 6088. PMID 31566970 DOI: 10.1021/Acs.Jpclett.9B02718  0.551
2019 Hu W, Ye S, Zhang Y, Li T, Zhang G, Luo Y, Mukamel S, Jiang J. Machine Learning Protocol for Surface Enhanced Raman Spectroscopy. The Journal of Physical Chemistry Letters. PMID 31538788 DOI: 10.1021/Acs.Jpclett.9B02517  0.526
2019 Duan S, Rinkevicius Z, Tian G, Luo Y. Optomagnetic Effect Induced by Magnetized Nanocavity Plasmon. Journal of the American Chemical Society. PMID 31429565 DOI: 10.1021/Jacs.9B07817  0.301
2019 Yang L, Nian S, Zhang G, Sharman E, Miao H, Zhang X, Chen X, Luo Y, Jiang J. Role of Hydrogen Bonding in Green Fluorescent Protein-like Chromophore Emission. Scientific Reports. 9: 11640. PMID 31406231 DOI: 10.1038/S41598-019-47660-0  0.381
2019 Li H, Wang Z, Jiang J, Luo Y. Competition between dispersion interactions and conventional hydrogen bonding: insights from a theoretical study on Z-Arg-OH. Physical Chemistry Chemical Physics : Pccp. PMID 31380529 DOI: 10.1039/C9Cp03130H  0.422
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  0.481
2019 Yang L, Li X, Huang Y, Feng S, Wang X, Jiang X, Li X, Zhao J, Luo Y, Zhang G, Jiang J. Physically Close yet Chemically Separate Reduction and Oxidation Sites in Double-Walled Nanotubes for Photocatalytic Hydrogen Generation. The Journal of Physical Chemistry Letters. 3739-3743. PMID 31244274 DOI: 10.1021/Acs.Jpclett.9B01722  0.559
2019 Ye S, Hu W, Li X, Zhang J, Zhong K, Zhang G, Luo Y, Mukamel S, Jiang J. A neural network protocol for electronic excitations of -methylacetamide. Proceedings of the National Academy of Sciences of the United States of America. PMID 31147467 DOI: 10.1073/Pnas.1821044116  0.52
2019 Yang T, Huang Y, Yang L, Li X, Wang X, Zhang G, Luo Y, Jiang J. Protecting Single Atom Catalysts with Graphene/Carbon-Nitride "Chainmail". The Journal of Physical Chemistry Letters. PMID 31117691 DOI: 10.1021/Acs.Jpclett.9B01336  0.582
2019 Hu W, Sun L, Hua W, Liu Y, Tian G, Chen M, Chen M, Yang F, Wang S, Zhang X, Luo Y, Dong H. Thermally Activated Delayed Fluorescence in an Organic Cocrystal: Narrowing the Singlet-Triplet Energy Gap via Charge Transfer. Angewandte Chemie (International Ed. in English). PMID 31095839 DOI: 10.1002/Anie.201904427  0.324
2019 Ding H, Liu M, Pan N, Dong Y, Lin Y, Li T, Zhao J, Luo Z, Luo Y, Wang X. Lattice Disorder-Engineered Energy Splitting between Bright and Dark Excitons in CsPbBr Quantum Wires. The Journal of Physical Chemistry Letters. PMID 30841698 DOI: 10.1021/Acs.Jpclett.9B00551  0.3
2019 Jia C, Wang X, Zhong W, Wang Z, Prezhdo OV, Luo Y, Jiang J. Catalytic Chemistry Predicted by a Charge Polarization Descriptor: Synergistic O2 Activation and CO Oxidation by Au-Cu Bimetallic Clusters on TiO2(101). Acs Applied Materials & Interfaces. PMID 30741519 DOI: 10.1021/Acsami.9B00925  0.554
2019 Li H, Han J, Zhao H, Liu X, Luo Y, Shi Y, Liu C, Jin M, Ding D. Lighting Up Invisible Twisted Intramolecular Charge Transfer State by High Pressure. The Journal of Physical Chemistry Letters. PMID 30704239 DOI: 10.1021/Acs.Jpclett.9B00026  0.317
2019 Zhang N, Lin J, Hu W, Zhang S, Liang L, Wang R, Luo X, Luo Y, Qiu X, Zhang J, Tong L. Bifacial Raman Enhancement on Monolayer Two-dimensional Materials. Nano Letters. PMID 30676030 DOI: 10.1021/Acs.Nanolett.8B04433  0.32
2019 Li X, Duan S, Liu H, Chen G, Luo Y, Ågren H. On the Mechanism for the Extremely Efficient Sensitization of Yb3+ Luminescence in CsPbCl3 Nanocrystals. The Journal of Physical Chemistry Letters. PMID 30642182 DOI: 10.1021/Acs.Jpclett.8B03406  0.455
2019 Jiang H, He Q, Li X, Su X, Zhang Y, Chen S, Zhang S, Zhang G, Jiang J, Luo Y, Ajayan PM, Song L. Tracking Structural Self-Reconstruction and Identifying True Active Sites toward Cobalt Oxychloride Precatalyst of Oxygen Evolution Reaction. Advanced Materials (Deerfield Beach, Fla.). e1805127. PMID 30633404 DOI: 10.1002/Adma.201805127  0.407
2019 Luo Y, gren H, Gel'mukhanov F, Guo J, Skytt P, Wassdahl N, Nordgren J. Symmetry-selective resonant inelastic x-ray scattering of C60. Physical Review. B, Condensed Matter. 52: 14479-14496. PMID 9980778 DOI: 10.1103/Physrevb.52.14479  0.341
2019 Luo Y, gren H, Guo J, Skytt P, Wassdahl N, Nordgren J. Sub-electron-volt chemical shifts and strong interference effects measured in the resonance x-ray scattering spectra of aniline. Physical Review. a, Atomic, Molecular, and Optical Physics. 52: 3730-3736. PMID 9912678 DOI: 10.1103/Physreva.52.3730  0.306
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  0.449
2019 Tang S, Zhou X, Liu T, Zhang S, Yang T, Luo Y, Sharman E, Jiang J. Single nickel atom supported on hybridized graphene–boron nitride nanosheet as a highly active bi-functional electrocatalyst for hydrogen and oxygen evolution reactions Journal of Materials Chemistry. 7: 26261-26265. DOI: 10.1039/C9Ta10500J  0.449
2019 Li X, Eshete M, Li X, Xie T, Zhang G, Xie L, Jia C, Luo Y, Jiang J. A novel energy-dependent p-semiconductor–metal–n-semiconductor heterojunction for selectively steering charge flow in a Z-scheme photocatalyst Journal of Materials Chemistry. 7: 15036-15041. DOI: 10.1039/C9Ta03482J  0.398
2019 Huang Y, Yang T, Yang L, Liu R, Zhang G, Jiang J, Luo Y, Lian P, Tang S. Graphene–boron nitride hybrid-supported single Mo atom electrocatalysts for efficient nitrogen reduction reaction Journal of Materials Chemistry. 7: 15173-15180. DOI: 10.1039/C9Ta02947H  0.463
2019 Wang X, Jiang X, Sharman E, Yang L, Li X, Zhang G, Zhao J, Luo Y, Jiang J. Isolating hydrogen from oxygen in photocatalytic water splitting with a carbon-quantum-dot/carbon-nitride hybrid Journal of Materials Chemistry A. 7: 6143-6148. DOI: 10.1039/C9Ta00673G  0.536
2019 Liu D, Li X, Chen S, Yan H, Wang C, Wu C, Haleem YA, Duan S, Lu J, Ge B, Ajayan PM, Luo Y, Jiang J, Song L. Atomically dispersed platinum supported on curved carbon supports for efficient electrocatalytic hydrogen evolution Nature Energy. 4: 512-518. DOI: 10.1038/S41560-019-0402-6  0.418
2019 Hu W, Cao X, Zhang Y, Li T, Jiang J, Luo Y. Tunable Single-Photon Emission by Defective Boron-Nitride Nanotubes for High-Precision Force Detection The Journal of Physical Chemistry C. 123: 9624-9628. DOI: 10.1021/Acs.Jpcc.9B01651  0.399
2019 Xie Z, Duan S, Wang C, Luo Y. Monitoring Hydrogen/Deuterium Tautomerization in Transient Isomers of Single Porphine by Highly Localized Plasmonic Field The Journal of Physical Chemistry C. 123: 11081-11093. DOI: 10.1021/Acs.Jpcc.9B00398  0.334
2019 Ma Y, Lin J, Song X, Wang C, Hua W, Luo Y. Local structures of nitrogen-doped graphdiynes determined by computational X-ray spectroscopy Carbon. 149: 672-678. DOI: 10.1016/J.Carbon.2019.04.045  0.334
2019 Wang X, Zhang G, Wang Z, Yang L, Li X, Jiang J, Luo Y. Metal-enhanced hydrogenation of graphene with atomic pattern Carbon. 143: 700-705. DOI: 10.1016/J.Carbon.2018.11.080  0.564
2019 Feng C, Sharman E, Ye S, Luo Y, Jiang J. A neural network protocol for predicting molecular bond energy Science China-Chemistry. 62: 1698-1703. DOI: 10.1007/S11426-019-9619-8  0.411
2018 Zhao G, Dong H, Liao Q, Jiang J, Luo Y, Fu H, Hu W. Author Correction: Organic field-effect optical waveguides. Nature Communications. 9: 5418. PMID 30560941 DOI: 10.1038/S41467-018-07909-0  0.325
2018 Tang S, Zhou XH, Zhang SY, Li XK, Yang T, Hu W, Jiang J, Luo Y. Metal-Free Boron-Nitride Nanoribbon Catalysts for Electrochemical CO2 Reduction: Combining High Activity and Selectivity. Acs Applied Materials & Interfaces. PMID 30525373 DOI: 10.1021/Acsami.8B18505  0.41
2018 Zhao G, Dong H, Liao Q, Jiang J, Luo Y, Fu H, Hu W. Organic field-effect optical waveguides. Nature Communications. 9: 4790. PMID 30442889 DOI: 10.1038/S41467-018-07269-9  0.351
2018 Huang L, Chen B, Zhang X, Trindle CO, Liao F, Wang Y, Miao H, Luo Y, Zhang G. Proton-Activated "Off-On" Room-Temperature Phosphorescence from Purely Organic Thioethers. Angewandte Chemie (International Ed. in English). PMID 30334606 DOI: 10.1002/Anie.201808861  0.331
2018 Zhang G, Yang L, Wang X, Wu Z, Jiang J, Luo Y. Energy Materials Design for Steering Charge Kinetics. Advanced Materials (Deerfield Beach, Fla.). e1801988. PMID 30206996 DOI: 10.1002/Adma.201801988  0.545
2018 Li J, Luo Y, Zhang J. A theoretical study on vibronic spectra and photo conversation process of protonated naphthalenes. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 205: 520-527. PMID 30071500 DOI: 10.1016/J.Saa.2018.07.074  0.318
2018 Xie Z, Duan S, Tian G, Wang CK, Luo Y. Theoretical modeling of tip-enhanced resonance Raman images of switchable azobenzene molecules on Au(111). Nanoscale. PMID 29897090 DOI: 10.1039/C8Nr01988F  0.34
2018 Chen Y, Wang Z, Chen S, Ren H, Wang L, Zhang G, Lu Y, Jiang J, Zou C, Luo Y. Non-catalytic hydrogenation of VOin acid solution. Nature Communications. 9: 818. PMID 29483502 DOI: 10.1038/S41467-018-03292-Y  0.417
2018 Wang H, Jiang S, Shao W, Zhang X, Chen S, Sun X, Zhang Q, Luo Y, Xie Y. Optically Switchable Photocatalysis in Ultrathin Black Phosphorus Nanosheets. Journal of the American Chemical Society. PMID 29451386 DOI: 10.1021/Jacs.8B00719  0.322
2018 Wu Z, Cui P, Zhang G, Luo Y, Jiang J. Self-Adaptive Switch Enabling Complete Charge Separation in Molecular-Based Opto-Electronic Conversion. The Journal of Physical Chemistry Letters. PMID 29397736 DOI: 10.1021/Acs.Jpclett.8B00119  0.405
2018 Fang X, Shang Q, Wang Y, Jiao L, Yao T, Li Y, Zhang Q, Luo Y, Jiang HL. Single Pt Atoms Confined into a Metal-Organic Framework for Efficient Photocatalysis. Advanced Materials (Deerfield Beach, Fla.). PMID 29315871 DOI: 10.1002/Adma.201705112  0.325
2018 Li R, Li B, Zhang G, Jiang J, Luo Y. A High-Performance and Flexible Chemical Structure & Data Search Engine Built on CouchDB & ElasticSearch Chinese Journal of Chemical Physics. 31: 341-349. DOI: 10.1063/1674-0068/31/Cjcp1711202  0.356
2018 Liu J, Ji Y, Nai J, Niu X, Luo Y, Guo L, Yang S. Ultrathin amorphous cobalt–vanadium hydr(oxy)oxide catalysts for the oxygen evolution reaction Energy and Environmental Science. 11: 1736-1741. DOI: 10.1039/C8Ee00611C  0.305
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  0.451
2018 Yang T, Tang S, Li X, Sharman E, Jiang J, Luo Y. Graphene Oxide-Supported Transition Metal Catalysts for Di-Nitrogen Reduction Journal of Physical Chemistry C. 122: 25441-25446. DOI: 10.1021/Acs.Jpcc.8B08149  0.447
2018 Liu Y, Zhu Q, Li X, Zhang G, Liu Y, Tang S, Sharman E, Jiang J, Luo Y. Combining High Photocatalytic Activity and Stability via Subsurface Defects in TiO2 Journal of Physical Chemistry C. 122: 17221-17227. DOI: 10.1021/Acs.Jpcc.8B04037  0.395
2017 Hu W, Duan S, Zhang Y, Ren H, Jiang J, Luo Y. Identifying the structure of 4-chlorophenyl isocyanide adsorbed on Au(111) and Pt(111) surfaces by first-principles simulations of Raman spectra. Physical Chemistry Chemical Physics : Pccp. 19: 32389-32397. PMID 29185564 DOI: 10.1039/C7Cp06329F  0.56
2017 Xie Z, Duan S, Wang CK, Luo Y. Lighting up long-range charge-transfer states by a localized plasmonic field. Nanoscale. PMID 29149233 DOI: 10.1039/C7Nr06322A  0.327
2017 Zhang L, Zhang Q, Luo Y. Impact of Element Doping on Photoexcited Electron Dynamics in CdS Nanocrystals. The Journal of Physical Chemistry Letters. PMID 29111740 DOI: 10.1021/Acs.Jpclett.7B02449  0.306
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  0.454
2017 Wang T, Wu Z, Sun W, Jin S, Zhang XY, Zhou C, Jiang J, Luo Y, Zhang G. Macroscopic Wires from Fluorophore-Quencher Dyads with Long-Lived Blue Emission. The Journal of Physical Chemistry. A. PMID 28853573 DOI: 10.1021/Acs.Jpca.7B08268  0.37
2017 Yang L, Li X, Zhang G, Cui P, Wang X, Jiang X, Zhao J, Luo Y, Jiang J. Combining photocatalytic hydrogen generation and capsule storage in graphene based sandwich structures. Nature Communications. 8: 16049. PMID 28681839 DOI: 10.1038/Ncomms16049  0.581
2017 Wang Z, Li X, Zhang G, Luo Y, Jiang J. Suppressing Electron-Phonon Coupling through Laser-Induced Phase Transition. Acs Applied Materials & Interfaces. PMID 28677384 DOI: 10.1021/Acsami.7B05480  0.374
2017 Li H, Jiang J, Luo Y. Identification of the protonation site of gaseous triglycine: the cis-peptide bond conformation as the global minimum. Physical Chemistry Chemical Physics : Pccp. PMID 28555233 DOI: 10.1039/C7Cp01997A  0.41
2017 Sun W, Wang Z, Wang T, Yang L, Jiang J, Zhang XY, Luo Y, Zhang G. Protonation-Induced Room-Temperature Phosphorescence in Fluorescent Polyurethane. The Journal of Physical Chemistry. A. PMID 28528553 DOI: 10.1021/Acs.Jpca.7B01711  0.414
2017 Duan S, Tian G, Xie Z, Luo Y. Gauge invariant theory for super high resolution Raman images. The Journal of Chemical Physics. 146: 194106. PMID 28527435 DOI: 10.1063/1.4983391  0.335
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  0.459
2017 Jiao X, Chen Z, Li X, Sun Y, Gao S, Yan W, Wang C, Zhang Q, Lin Y, Luo Y, Xie Y. Defect-Mediated Electron-Hole Separation in One-unit-cell ZnIn2S4 Layers for Boosted Solar-Driven CO2 Reduction. Journal of the American Chemical Society. PMID 28514178 DOI: 10.1021/Jacs.7B02290  0.333
2017 Song C, Li L, Duan S, Luo Y, Tian G. Theoretical simulations for vibrationally-resolved absorption spectra of naphthalenediimide cyclophane derivatives. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 183: 339-347. PMID 28458239 DOI: 10.1016/J.Saa.2017.04.024  0.361
2017 Li H, Jiang J, Luo Y. Identification of the smallest peptide with a zwitterion as the global minimum: a first-principles study on arginine-containing peptides. Physical Chemistry Chemical Physics : Pccp. PMID 28443881 DOI: 10.1039/C7Cp01380A  0.377
2017 Li H, Hu A, Jiang J, Luo Y. Systematic Study on Hydrated Arginine: Clear Theoretical Evidence for the Canonical-to-Zwitterionic Structure Transition. The Journal of Physical Chemistry. A. PMID 28441493 DOI: 10.1021/Acs.Jpca.7B02008  0.428
2017 Tan J, Luo Y, Ye S. A Highly Sensitive Femtosecond Time-Resolved Sum Frequency Generation Vibrational Spectroscopy System with Simultaneous Measurement of Multiple Polarization Combinations† Chinese Journal of Chemical Physics. 30: 671-677. DOI: 10.1063/1674-0068/30/Cjcp1706114  0.302
2017 Jiang S, Chen L, Yu X, Zheng H, Lin K, Zhang Q, Wang X, Luo Y. Surface Plasmon Assisted Directional Rayleigh Scattering Chinese Journal of Chemical Physics. 30: 135-138. DOI: 10.1063/1674-0068/30/Cjcp1611204  0.431
2017 Hu W, Duan S, Luo Y. Theoretical modeling of surface and tip-enhanced Raman spectroscopies Wiley Interdisciplinary Reviews: Computational Molecular Science. 7. DOI: 10.1002/Wcms.1293  0.337
2016 Hua W, Bennett K, Zhang Y, Luo Y, Mukamel S. Study of double core hole excitations in molecules by X-ray double-quantum-coherence signals: a multi-configuration simulation. Chemical Science. 7: 5922-5933. PMID 30034734 DOI: 10.1039/C6Sc01571A  0.481
2016 Song XN, Wang GW, Ma Y, Jiang SZ, Yue WW, Wang CK, Luo Y. Theoretical Identification of Three C66 Fullerene Isomers and Related Chlorinated Derivatives by X-ray Photoelectron Spectroscopy and Near-edge X-ray Absorption Fine Structure Spectroscopy. The Journal of Physical Chemistry. A. PMID 27936705 DOI: 10.1021/Acs.Jpca.6B09805  0.35
2016 Liu L, Li XF, Yan Q, Li QK, Zhang XH, Deng M, Qiu Q, Luo Y. Uniform and perfectly linear current-voltage characteristics of nitrogen-doped armchair graphene nanoribbons for nanowires. Physical Chemistry Chemical Physics : Pccp. PMID 27918024 DOI: 10.1039/C6Cp06640B  0.302
2016 Ren H, Zhang G, Lin N, Deng L, Luo Y, Huang F. Strong Fermi level pinning induces a high rectification ratio and negative differential resistance in hydrogen bonding bridged single cytidine pair junctions. Physical Chemistry Chemical Physics : Pccp. 18: 26586-26594. PMID 27711392 DOI: 10.1039/C6Cp03141B  0.484
2016 Xing L, Lin K, Zhou X, Liu S, Luo Y. Multi-State Mechanism of Lysozyme Denaturation Through the Synchronous Analysis of Raman Spectra. The Journal of Physical Chemistry. B. PMID 27653791 DOI: 10.1021/Acs.Jpcb.6B07900  0.649
2016 Hu J, Zhang Q, Luo Y. Retrieving the Rate of Reverse Intersystem Crossing from Ultrafast Spectroscopy. The Journal of Physical Chemistry Letters. PMID 27649268 DOI: 10.1021/Acs.Jpclett.6B01903  0.327
2016 Duan S, Tian G, Luo Y. Theory for Modeling of High Resolution Resonant and Nonresonant Raman Images. Journal of Chemical Theory and Computation. PMID 27648742 DOI: 10.1021/Acs.Jctc.6B00592  0.318
2016 Chen X, Xu C, Wang T, Zhou C, Du J, Wang Z, Xu H, Xie T, Bi G, Jiang J, Zhang X, Demas JN, Trindle CO, Luo Y, Zhang G. Versatile Room-Temperature-Phosphorescent Materials Prepared from N-Substituted Naphthalimides: Emission Enhancement and Chemical Conjugation. Angewandte Chemie (International Ed. in English). PMID 27385550 DOI: 10.1002/Anie.201601252  0.408
2016 Xie T, Yang L, Sun X, Jiang J, Zhang X, Luo Y, Zhang G. UV gelation of single-component polyacrylates bearing dinitrobenzoate side groups. Chemical Communications (Cambridge, England). PMID 27373563 DOI: 10.1039/C6Cc04070E  0.36
2016 Huang H, Zhang L, Lv Z, Long R, Zhang C, Lin Y, Wei K, Wang C, Chen L, Li ZY, Zhang Q, Luo Y, Xiong Y. Unraveling Surface Plasmon Decay in Core-Shell Nanostructures towards Broadband Light-Driven Catalytic Organic Synthesis. Journal of the American Chemical Society. PMID 27175744 DOI: 10.1021/Jacs.6B02532  0.322
2016 Gong ZY, Duan S, Tian G, Zhang G, Jiang J, Luo Y. Optical Excitation in Donor-Pt-Acceptor Complexes: Role of the Structure. The Journal of Physical Chemistry. A. PMID 27135840 DOI: 10.1021/Acs.Jpca.6B03072  0.404
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  0.487
2016 Li XF, Lian KY, Liu L, Wu Y, Qiu Q, Jiang J, Deng M, Luo Y. Unraveling the formation mechanism of graphitic nitrogen-doping in thermally treated graphene with ammonia. Scientific Reports. 6: 23495. PMID 27002190 DOI: 10.1038/Srep23495  0.419
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  0.442
2016 Huang J, Shang Q, Huang Y, Tang F, Zhang Q, Liu Q, Jiang S, Hu F, Liu W, Luo Y, Yao T, Jiang Y, Pan Z, Sun Z, Wei S. Oxyhydroxide Nanosheets with Highly Efficient Electron-Hole Pair Separation for Hydrogen Evolution. Angewandte Chemie (International Ed. in English). PMID 26732536 DOI: 10.1002/Anie.201510642  0.349
2016 Bi W, Zhang L, Sun Z, Li X, Jin T, Wu X, Zhang Q, Luo Y, Wu C, Xie Y. Insight into Electrocatalysts as Co-catalysts in Efficient Photocatalytic Hydrogen Evolution Acs Catalysis. 6: 4253-4257. DOI: 10.1021/Acscatal.6B00913  0.333
2016 Wang G, Ma Y, Song X, Jiang S, Yue W, Wang C, Luo Y. Theoretical Isomer Identification of Three C56 Fullerenes and Their Chlorinated Derivatives by XPS and NEXAFS Spectra Journal of Physical Chemistry C. 120: 13779-13786. DOI: 10.1021/Acs.Jpcc.6B01776  0.342
2016 Ji Y, Luo Y. Structure-dependent photocatalytic decomposition of formic acid on the anatase TiO2(101) surface and strategies to increase its reaction rate Journal of Power Sources. 306: 208-212. DOI: 10.1016/J.Jpowsour.2015.12.002  0.324
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2015 Gong ZY, Tian G, Duan S, Luo Y. Significant Contributions of the Albrecht's A Term to Nonresonant Raman Scattering Processes. Journal of Chemical Theory and Computation. 11: 5385-90. PMID 26574328 DOI: 10.1021/Acs.Jctc.5B00761  0.323
2015 Diller K, Ma Y, Luo Y, Allegretti F, Liu J, Tang BZ, Lin N, Barth JV, Klappenberger F. Polyphenylsilole multilayers - an insight from X-ray electron spectroscopy and density functional theory. Physical Chemistry Chemical Physics : Pccp. PMID 26536125 DOI: 10.1039/C5Cp02935J  0.361
2015 Bora DK, Cheng X, Kapilashrami M, Glans PA, Luo Y, Guo JH. Influence of crystal structure, ligand environment and morphology on Co L-edge XAS spectral characteristics in cobalt compounds. Journal of Synchrotron Radiation. 22: 1450-8. PMID 26524310 DOI: 10.1107/S1600577515017178  0.313
2015 Xu HQ, Hu J, Wang D, Li Z, Zhang Q, Luo Y, Yu SH, Jiang HL. Visible-Light Photoreduction of CO2 in A Metal-Organic Framework: Boosting Electron-Hole Separation via Electron Trap States. Journal of the American Chemical Society. PMID 26434687 DOI: 10.1021/Jacs.5B08773  0.301
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2015 Wang XD, Xuan CJ, Luo Y, Tian SX. Note: Coherent resonances observed in the dissociative electron attachment to carbon monoxide. The Journal of Chemical Physics. 143: 066101. PMID 26277168 DOI: 10.1063/1.4928639  0.305
2015 Tian G, Duan S, Zhang GP, Hu W, Luo Y. The effect of Duschinsky rotation on charge transport properties of molecular junctions in the sequential tunneling regime. Physical Chemistry Chemical Physics : Pccp. 17: 23007-16. PMID 26272223 DOI: 10.1039/C5Cp02736E  0.33
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2015 Duan S, Tian G, Ji Y, Shao J, Dong Z, Luo Y. Theoretical Modeling of Plasmon-Enhanced Raman Images of a Single Molecule with Subnanometer Resolution. Journal of the American Chemical Society. 137: 9515-8. PMID 26186284 DOI: 10.1021/Jacs.5B03741  0.326
2015 Lei F, Zhang L, Sun Y, Liang L, Liu K, Xu J, Zhang Q, Pan B, Luo Y, Xie Y. Atomic-Layer-Confined Doping for Atomic-Level Insights into Visible-Light Water Splitting. Angewandte Chemie (International Ed. in English). PMID 26111265 DOI: 10.1002/Anie.201503410  0.321
2015 Wu B, Hu J, Cui P, Jiang L, Chen Z, Zhang Q, Wang C, Luo Y. Visible-Light Photoexcited Electron Dynamics of Scandium Endohedral Metallofullerenes: The Cage Symmetry and Substituent Effects. Journal of the American Chemical Society. 137: 8769-74. PMID 26097975 DOI: 10.1021/Jacs.5B03612  0.322
2015 Ge J, Zhang Q, Jiang J, Geng Z, Jiang S, Fan K, Guo Z, Hu J, Chen Z, Chen Y, Wang X, Luo Y. Bringing light into the dark triplet space of molecular systems. Physical Chemistry Chemical Physics : Pccp. 17: 13129-36. PMID 25916946 DOI: 10.1039/C5Cp00323G  0.381
2015 Gong ZY, Duan S, Tian G, Jiang J, Xu X, Luo Y. Infrared spectra of small anionic water clusters from density functional theory and wavefunction theory calculations. Physical Chemistry Chemical Physics : Pccp. 17: 12698-707. PMID 25903989 DOI: 10.1039/C5Cp01378J  0.387
2015 Chen L, Zhu W, Lin K, Hu N, Yu Y, Zhou X, Yuan LF, Hu SM, Luo Y. Identification of alcohol conformers by Raman spectra in the C-H stretching region. The Journal of Physical Chemistry. A. 119: 3209-17. PMID 25774682 DOI: 10.1021/Jp513027R  0.439
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2015 Quan L, Song Y, Lin Y, Zhang G, Dai Y, Wu Y, Jin K, Ding H, Pan N, Luo Y, Wang X. The Raman enhancement effect on a thin GaSe flake and its thickness dependence Journal of Materials Chemistry C. 3: 11129-11134. DOI: 10.1039/C5Tc02209F  0.332
2015 Li X, Hua W, Guo J, Luo Y. Electronic Structure of Nitrogen-Doped Graphene in the Ground and Core-Excited States from First-Principles Simulations Journal of Physical Chemistry C. 119: 16660-16666. DOI: 10.1021/Acs.Jpcc.5B03981  0.346
2015 Hu W, Zhang GP, Duan S, Fu Q, Luo Y. Molecular design to enhance the thermal stability of a photo switchable molecular junction based on dimethyldihydropyrene and cyclophanediene isomerization Journal of Physical Chemistry C. 119: 11468-11474. DOI: 10.1021/Acs.Jpcc.5B02201  0.305
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2014 Fronzoni G, Baseggio O, Stener M, Hua W, Tian G, Luo Y, Apicella B, Alfé M, de Simone M, Kivimäki A, Coreno M. Vibrationally resolved high-resolution NEXAFS and XPS spectra of phenanthrene and coronene. The Journal of Chemical Physics. 141: 044313. PMID 25084916 DOI: 10.1063/1.4891221  0.352
2014 Chen PA, Xu ZH, Huang YL, Luo Y, Zhu DJ, Wang P, Du ZY, Yang Y, Wu DH, Lai WY, Ren H, Xu DL. Increased serum 2-oxoglutarate associated with high myocardial energy expenditure and poor prognosis in chronic heart failure patients. Biochimica Et Biophysica Acta. 1842: 2120-5. PMID 25078469 DOI: 10.1016/j.bbadis.2014.07.018  0.318
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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  0.416
2014 Duan S, Xu X, Luo Y, Hermansson K, Tian ZQ. Thermal effects on electronic properties of CO/Pt(111) in water. Physical Chemistry Chemical Physics : Pccp. 15: 13619-27. PMID 23835901 DOI: 10.1039/C3Cp51545A  0.331
2014 Ségerie A, Lin LL, Liégeois V, Luo Y, Champagne B. Effects of the basis set and of the exchange-correlation functional on the Inelastic Electron Tunneling signatures of 1,4-benzenedithiol. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 119: 34-41. PMID 23831045 DOI: 10.1016/J.Saa.2013.05.025  0.313
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2014 Lian K, Li X, Duan S, Jin M, Ding D, Luo Y. Tuning electronic and magnetic properties of armchair|zigzag hybrid graphene nanoribbons by the choice of supercell model of grain boundaries Journal of Applied Physics. 115: 104303. DOI: 10.1063/1.4868082  0.321
2014 Cao X, Ji Y, Hu W, Duan S, Luo Y. Feasible Catalytic Strategy for Writing Conductive Nanoribbons on a Single-Layer Graphene Fluoride Journal of Physical Chemistry C. 118: 22643-22648. DOI: 10.1021/Jp507469R  0.328
2014 Cao X, Luo Y. Study of the Electronic and Optical Properties of Hybrid Triangular (BN)xCy Foams Journal of Physical Chemistry C. 118: 22181-22187. DOI: 10.1021/Jp507330J  0.303
2014 Ji Y, Wang B, Luo Y. A Comparative Theoretical Study of Proton-Coupled Hole Transfer for H2O and Small Organic Molecules (CH3OH, HCOOH, H2CO) on the Anatase TiO2(101) Surface Journal of Physical Chemistry C. 118: 21457-21462. DOI: 10.1021/Jp505854T  0.314
2014 Ji Y, Luo Y. First-Principles Study on the Mechanism of Photoselective Catalytic Reduction of NO by NH3 on Anatase TiO2(101) Surface Journal of Physical Chemistry C. 118: 6359-6364. DOI: 10.1021/Jp501427K  0.318
2014 Duan S, Ai Y, Hu W, Luo Y. Roles of Plasmonic Excitation and Protonation on Photoreactions of p-Aminobenzenethiol on Ag Nanoparticles Journal of Physical Chemistry C. 118: 6893-6902. DOI: 10.1021/Jp500728S  0.308
2014 Gao B, Ruud K, Luo Y. Shape-Dependent Electronic Excitations in Metallic Chains The Journal of Physical Chemistry C. 118: 13059-13069. DOI: 10.1021/Jp5000107  0.317
2014 Ji Y, Wang B, Luo Y. GGA+U Study on the Mechanism of Photodecomposition of Water Adsorbed on Rutile TiO2(110) Surface: Free vs Trapped Hole Journal of Physical Chemistry C. 118: 1027-1034. DOI: 10.1021/Jp409605Y  0.326
2014 Li H, Lin Z, Luo Y. The role of dimerization on the structure transformation of arginine in gas phase Chemical Physics Letters. 608: 398-403. DOI: 10.1016/J.Cplett.2014.06.019  0.313
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2013 Tian G, Luo Y. Fluorescence and phosphorescence of single C60 molecules as stimulated by a scanning tunneling microscope. Angewandte Chemie. 52: 4814-4817. PMID 23554015 DOI: 10.1002/Anie.201301209  0.381
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2013 Fu Q, Luo Y. Catalytic Activity of Single Transition-Metal Atom Doped in Cu(111) Surface for Heterogeneous Hydrogenation Journal of Physical Chemistry C. 117: 14618-14624. DOI: 10.1021/Jp403902G  0.307
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2012 Gao B, Ruud K, Luo Y. Plasmon resonances in linear noble-metal chains. The Journal of Chemical Physics. 137: 194307. PMID 23181306 DOI: 10.1063/1.4766360  0.321
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2012 Li H, Hua W, Lin Z, Luo Y. First-principles study on core-level spectroscopy of arginine in gas and solid phases. Journal of Physical Chemistry B. 116: 12641-12650. PMID 23016930 DOI: 10.1021/Jp302309U  0.337
2012 Ye Q, Zhou J, Zhao T, Zhao H, Chu W, Sheng Z, Chen X, Marcelli A, Luo Y, Wu Z. Identification of 13- and 14-coordinated structures of first hydrated shell of [AuCl4](-) acid aqueous solution by combination of MD and XANES. The Journal of Physical Chemistry. B. 116: 7866-73. PMID 22686423 DOI: 10.1021/Jp3026623  0.358
2012 Hua W, Ai YJ, Gao B, Li H, Ågren H, Luo Y. X-ray spectroscopy of blocked alanine in water solution from supermolecular and supermolecular-continuum solvation models: a first-principles study. Physical Chemistry Chemical Physics : Pccp. 14: 9666-75. PMID 22684434 DOI: 10.1039/C2Cp40732A  0.46
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  0.454
2012 Chen X, Rinkevicius Z, Luo Y, Ågren H, Cao Z. Theoretical Studies on the Photoinduced Rearrangement Mechanism of α-Santonin Chemphyschem. 13: 353-362. PMID 22120926 DOI: 10.1002/Cphc.201100451  0.35
2012 Zhang L, Schwertfager N, Cheiwchanchamnangij T, Lin X, Glans-Suzuki PA, Piper LFJ, Limpijumnong S, Luo Y, Zhu JF, Lambrecht WRL, Guo JH. Electronic band structure of graphene from resonant soft x-ray spectroscopy: The role of core-hole effects Physical Review B. 86: 245430. DOI: 10.1103/Physrevb.86.245430  0.331
2012 Li H, Lin Z, Luo Y. Local Structures and Chemical Properties of Deprotonated Arginine Chinese Journal of Chemical Physics. 25: 681-686. DOI: 10.1088/1674-0068/25/06/681-686  0.329
2012 Song X, Hua W, Ma Y, Wang C, Luo Y. Theoretical Study of Core Excitations of Fullerene-Based Polymer Solar Cell Acceptors Journal of Physical Chemistry C. 116: 23938-23944. DOI: 10.1021/Jp307834X  0.35
2012 Liu J, Cai H, Yu X, Zhang K, Li X, Li J, Pan N, Shi Q, Luo Y, Wang X. Fabrication of Graphene Nanomesh and Improved Chemical Enhancement for Raman Spectroscopy Journal of Physical Chemistry C. 116: 15741-15746. DOI: 10.1021/Jp303265D  0.326
2012 Song X, Ma Y, Wang C, Dietrich PM, Unger WES, Luo Y. Effects of Protonation, Hydrogen Bonding, and Photodamaging on X-ray Spectroscopy of the Amine Terminal Group in Aminothiolate Monolayers Journal of Physical Chemistry C. 116: 12649-12654. DOI: 10.1021/Jp302716W  0.315
2012 Ji Y, Wang B, Luo Y. Location of Trapped Hole on Rutile-TiO2(110) Surface and Its Role in Water Oxidation Journal of Physical Chemistry C. 116: 7863-7866. DOI: 10.1021/Jp300753F  0.324
2012 Lin L, Geng H, Shuai Z, Luo Y. Theoretical insights into the charge transport in perylene diimides based n-type organic semiconductors Organic Electronics. 13: 2763-2772. DOI: 10.1016/J.Orgel.2012.08.001  0.307
2012 Chen X, Tian G, Rinkevicius Z, Vahtras O, Cao Z, Ågren H, Luo Y. Spectral character of intermediate state in solid-state photoarrangement of alpha-santonin Chemical Physics. 405: 40-45. DOI: 10.1016/J.Chemphys.2012.06.004  0.402
2012 Yu X, Lin K, Qiu K, Cai H, Li X, Liu J, Pan N, Fu S, Luo Y, Wang X. Increased chemical enhancement of Raman spectra for molecules adsorbed on fluorinated reduced graphene oxide Carbon. 50: 4512-4517. DOI: 10.1016/J.Carbon.2012.05.033  0.461
2012 Gao B, Lin Y, Wei S, Zeng J, Liao Y, Chen L, Goldfeld D, Wang X, Luo Y, Dong Z, Hou J. Charge transfer and retention in directly coupled Au-CdSe nanohybrids Nano Research. 5: 88-98. DOI: 10.1007/S12274-011-0188-8  0.313
2011 Duan S, Xu X, Luo Y, Tian ZQ. Molecular polarization bridging physical and chemical enhancements in surface enhanced Raman scattering. Chemical Communications (Cambridge, England). 47: 11438-40. PMID 21935542 DOI: 10.1039/C1Cc14962H  0.34
2011 Chen X, Rinkevicius Z, Luo Y, Ågren H, Cao Z. Role of the 3(ππ*) state in photolysis of lumisantonin: insight from ab initio studies. The Journal of Physical Chemistry. A. 115: 7815-22. PMID 21627307 DOI: 10.1021/Jp203369B  0.44
2011 Zhang IY, Wu J, Luo Y, Xu X. Accurate bond dissociation enthalpies by using doubly hybrid XYG3 functional. Journal of Computational Chemistry. 32: 1824-38. PMID 21455960 DOI: 10.1002/Jcc.21764  0.301
2011 Zhang Q, Lin K, Luo Y. Laser-launched evanescent surface plasmon polariton field utilized as a direct coherent pumping source to generate emitted nonlinear four-wave mixing radiation. Optics Express. 19: 4991-5001. PMID 21445135 DOI: 10.1364/Oe.19.004991  0.434
2011 Lin L, Wang C, Luo Y. Inelastic electron tunneling spectroscopy of gold-benzenedithiol-gold junctions: accurate determination of molecular conformation. Acs Nano. 5: 2257-2263. PMID 21309567 DOI: 10.1021/Nn103522K  0.36
2011 Yu X, Cai H, Zhang W, Li X, Pan N, Luo Y, Wang X, Hou JG. Tuning chemical enhancement of SERS by controlling the chemical reduction of graphene oxide nanosheets. Acs Nano. 5: 952-8. PMID 21210657 DOI: 10.1021/Nn102291J  0.335
2011 Zhao K, Luo Y. Effects of coexisting isomers on two-photon absorption of organic molecules in solutions. The Journal of Physical Chemistry. B. 114: 13167-72. PMID 20873861 DOI: 10.1021/Jp103527Q  0.388
2011 Hua W, Gao B, Li S, Agren H, Luo Y. Refinement of DNA structures through near-edge X-ray absorption fine structure analysis: applications on guanine and cytosine nucleobases, nucleosides, and nucleotides. The Journal of Physical Chemistry. B. 114: 13214-22. PMID 20873844 DOI: 10.1021/Jp1034745  0.466
2011 Tian G, Luo Y. Electroluminescence of molecules in a scanning tunneling microscope: Role of tunneling electrons and surface plasmons Physical Review B. 84: 205419. DOI: 10.1103/Physrevb.84.205419  0.384
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  0.457
2011 Li X, Ren H, Luo Y. Electronic structure of bismuth telluride quasi-two-dimensional crystal: A first principles study Applied Physics Letters. 98: 83113. DOI: 10.1063/1.3556654  0.478
2011 Li XF, Wang LL, Chen KQ, Luo Y. Tuning the electronic transport properties of zigzag graphene nanoribbons via hydrogenation separators Journal of Physical Chemistry C. 115: 24366-24372. DOI: 10.1021/Jp208892H  0.339
2011 Lin L, Zou B, Wang C, Luo Y. Assignments of Inelastic Electron Tunneling Spectra of Semifluorinated Alkanethiol Molecular Junctions Journal of Physical Chemistry C. 115: 20301-20306. DOI: 10.1021/Jp206085U  0.366
2011 Li XF, Wang LL, Chen KQ, Luo Y. Design of graphene-nanoribbon heterojunctions from first principles Journal of Physical Chemistry C. 115: 12616-12624. DOI: 10.1021/Jp202188T  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  0.468
2011 Ai Y, Cui G, Fang Q, Fang W, Luo Y. Exploring concerted effects of base pairing and stacking on the excited-state nature of DNA oligonucleotides by DFT and TD-DFT studies International Journal of Quantum Chemistry. 111: 2366-2377. DOI: 10.1002/Qua.22524  0.301
2011 Lin K, Hu N, Zhou X, Liu S, Luo Y. Reorientation dynamics in liquid alcohols from Raman spectroscopy Journal of Raman Spectroscopy. 43: 82-88. DOI: 10.1002/Jrs.2997  0.649
2010 Lin LL, Song XN, Luo Y, Wang CK. Formation and electronic transport properties of bimolecular junctions based on aromatic coupling. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 22: 325102. PMID 21386484 DOI: 10.1088/0953-8984/22/32/325102  0.32
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  0.492
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  0.559
2010 Ai YJ, Zhang F, Cui GL, Luo Y, Fang WH. Ultrafast deactivation processes in the 2-aminopyridine dimer and the adenine-thymine base pair: similarities and differences. The Journal of Chemical Physics. 133: 064302. PMID 20707565 DOI: 10.1063/1.3464485  0.328
2010 Zhao K, Liu PW, Wang CK, Luo Y. Effects of structural fluctuations on two-photon absorption activity of interacting dipolar chromophores. The Journal of Physical Chemistry. B. 114: 10814-20. PMID 20681556 DOI: 10.1021/Jp103791S  0.358
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  0.444
2010 Hua W, Yamane H, Gao B, Jiang J, Li S, Kato HS, Kawai M, Hatsui T, Luo Y, Kosugi N, Agren H. Systematic study of soft X-ray spectra of poly(Dg).poly(Dc) and poly(Da).poly(Dt) DNA duplexes. The Journal of Physical Chemistry. B. 114: 7016-21. PMID 20438067 DOI: 10.1021/Jp911199E  0.462
2010 Lin K, Zhou X, Luo Y, Liu S. The microscopic structure of liquid methanol from Raman spectroscopy. The Journal of Physical Chemistry. B. 114: 3567-73. PMID 20178325 DOI: 10.1021/Jp9121968  0.65
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  0.457
2010 Hua W, Gao B, Li S, Ågren H, Luo Y. X-ray absorption spectra of graphene from first-principles simulations Physical Review B. 82. DOI: 10.1103/Physrevb.82.155433  0.463
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  0.439
2010 Jiang J, Gao B, Hu ZP, Lu W, Wu ZY, Yang JL, Luo Y. Identification of metal-cage coupling in a single metallofullerene by inelastic electron tunneling spectroscopy Applied Physics Letters. 96: 253110. DOI: 10.1063/1.3455905  0.345
2010 Duan S, Wu D, Xu X, Luo Y, Tian Z. Structures of Water Molecules Adsorbed on a Gold Electrode under Negative Potentials Journal of Physical Chemistry C. 114: 4051-4056. DOI: 10.1021/Jp911072G  0.323
2010 Jiang J, Smith JR, Luo Y, Grennberg H, Ottosson H. Multidecker Bis(benzene)chromium: Opportunities for Design of Rigid and Highly Flexible Molecular Wires The Journal of Physical Chemistry C. 115: 785-790. DOI: 10.1021/Jp109782Q  0.328
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  0.424
2010 Li XF, Chen KQ, Wang L, Luo Y. Effects of interface roughness on electronic transport properties of nanotube-molecule-nanotube junctions Journal of Physical Chemistry C. 114: 12335-12340. DOI: 10.1021/Jp102945V  0.344
2010 Lin L, Song X, Leng J, Li Z, Luo Y, Wang C. Determination of the Configuration of a Single Molecule Junction by Inelastic Electron Tunneling Spectroscopy Journal of Physical Chemistry C. 114: 5199-5202. DOI: 10.1021/Jp101428D  0.364
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  0.558
2010 Guo JH, Kastanov S, Söderström J, Glans PA, West M, Learmonth T, Chiou JW, Luo Y, Nordgren J, Smith K, Pong WF, Cheng H, Griffiss JM. Electronic structure study of the bases in DNA duplexes by in situ photon-in/photon-out soft X-ray spectroscopy Journal of Electron Spectroscopy and Related Phenomena. 181: 197-201. DOI: 10.1016/J.Elspec.2010.05.014  0.34
2010 Cao H, Ma J, Luo Y. Field effects on the statistical behavior of the molecular conductance in a single molecular junction in aqueous solution Nano Research. 3: 350-355. DOI: 10.1007/S12274-010-1038-9  0.313
2009 Fang Q, Zhang F, Shen L, Fang WH, Luo Y. Photodissociation of phosgene: Theoretical evidence for the ultrafast and synchronous concerted three-body process. The Journal of Chemical Physics. 131: 164306. PMID 19894946 DOI: 10.1063/1.3253048  0.325
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  0.475
2009 Gao B, Wu Z, Agren H, Luo Y. Chirality and diameter dependent x-ray absorption of single walled carbon nanotubes. The Journal of Chemical Physics. 131: 034704. PMID 19624218 DOI: 10.1063/1.3181809  0.452
2009 Zhao K, Tu Y, Luo Y. Molecular dynamics and quantum chemistry study on conformations and optical properties of hydrogen bonded dipolar merocyanine dyes. The Journal of Physical Chemistry. B. 113: 10271-6. PMID 19572672 DOI: 10.1021/Jp900864B  0.348
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  0.443
2009 Jha PC, Luo Y, Polyzos I, Persephonis P, Agren H. Two- and three-photon absorption of organic ionic pyrylium based materials. The Journal of Chemical Physics. 130: 174312. PMID 19425781 DOI: 10.1063/1.3123742  0.469
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  0.409
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  0.576
2009 Lin N, Santoro F, Rizzo A, Luo Y, Zhao X, Barone V. Theory for vibrationally resolved two-photon circular dichroism spectra. Application to (R)-(+)-3-methylcyclopentanone. The Journal of Physical Chemistry. A. 113: 4198-207. PMID 19253990 DOI: 10.1021/Jp8105925  0.358
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  0.492
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  0.431
2009 Holtmann J, Walczuk E, Dede M, Wittenburg C, Heck J, Archetti G, Wortmann R, Kuball HG, Wang YH, Liu K, Luo Y. Three-branched dendritic dipolar nonlinear optical chromophores, more than three times a single-strand chromophore? The Journal of Physical Chemistry. B. 112: 14751-61. PMID 18973370 DOI: 10.1021/Jp802369C  0.313
2009 Li XF, Wang L, Chen KQ, Luo Y. Nanomechanically induced molecular conductance switch Applied Physics Letters. 95. DOI: 10.1063/1.3273867  0.304
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  0.453
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  0.553
2009 Lin L, Leng J, Song X, Li Z, Luo Y, Wang C. Effect of Aromatic Coupling on Electronic Transport in Bimolecular Junctions Journal of Physical Chemistry C. 113: 14474-14477. DOI: 10.1021/Jp900908W  0.334
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  0.441
2009 Zhong J, Song L, Meng J, Gao B, Chu W, Xu H, Luo Y, Guo J, Marcelli A, Xie S, Wu Z. Bio–nano interaction of proteins adsorbed on single-walled carbon nanotubes Carbon. 47: 967-973. DOI: 10.1016/J.Carbon.2008.11.051  0.307
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  0.452
2009 Gao B, Jiang J, Luo Y. Simulation of electronic structure of nanomaterials by central insertion scheme Frontiers of Physics in China. 4: 307-314. DOI: 10.1007/S11467-009-0025-7  0.331
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  0.43
2008 Jiang J, Kula M, Luo Y. Molecular modeling of inelastic electron transport in molecular junctions. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 20: 374110. PMID 21694417 DOI: 10.1088/0953-8984/20/37/374110  0.444
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  0.464
2008 Gao B, Wu Z, Luo Y. A density functional theory study of shake-up satellites in photoemission of carbon fullerenes and nanotubes. The Journal of Chemical Physics. 128: 234704. PMID 18570516 DOI: 10.1063/1.2943676  0.334
2008 Cao H, Jiang J, Ma J, Luo Y. Temperature-Dependent Statistical Behavior of Single Molecular Conductance in Aqueous Solution Journal of the American Chemical Society. 130: 6674-6675. PMID 18454531 DOI: 10.1021/Ja8007648  0.433
2008 Lin N, Ferrighi L, Zhao X, Ruud K, Rizzo A, Luo Y. Solvent effects on the three-photon absorption of a symmetric charge-transfer molecule. The Journal of Physical Chemistry. B. 112: 4703-10. PMID 18355067 DOI: 10.1021/Jp7107522  0.349
2008 Liu K, Wang Y, Tu Y, Ågren H, Luo Y. Two-Photon Absorption of Hydrogen-Bonded Octupolar Molecule Clusters Journal of Physical Chemistry B. 112: 4387-4392. PMID 18345663 DOI: 10.1021/Jp712118W  0.433
2008 Gao B, Jiang J, Wu Z, Luo Y. Energy gaps, electronic structures, and x-ray spectroscopies of finite semiconductor single-walled carbon nanotubes. The Journal of Chemical Physics. 128: 084707. PMID 18315072 DOI: 10.1063/1.2839294  0.429
2008 Kula M, Luo Y. Effects of intermolecular interaction on inelastic electron tunneling spectra. The Journal of Chemical Physics. 128: 064705. PMID 18282065 DOI: 10.1063/1.2832304  0.344
2008 Gao B, Liu L, Wang C, Wu Z, Luo Y. Spectral identification of fullerene C82 isomers. The Journal of Chemical Physics. 127: 164314. PMID 17979345 DOI: 10.1063/1.2800028  0.342
2008 Gao B, Jiang J, Liu K, Wu Z, Lu W, Luo Y. An efficient first-principle approach for electronic structures calculations of nanomaterials. Journal of Computational Chemistry. 29: 434-44. PMID 17631651 DOI: 10.1002/Jcc.20799  0.417
2008 Kula M, Jiang J, Luo Y. A Molecular View on Electron Transport in Molecular Electronic Devices Journal of Computational and Theoretical Nanoscience. 5: 401-421. DOI: 10.1166/Jctn.2008.2484  0.303
2008 Carlegrim E, Gao B, Kanciurzewska A, de Jong MP, Wu Z, Luo Y, Fahlman M. Near-edge x-ray absorption studies of Na-doped tetracyanoethylene films: A model system for theV(TCNE)xroom-temperature molecular magnet Physical Review B. 77. DOI: 10.1103/Physrevb.77.054420  0.33
2008 Ning Y, Jiang J, Shi Z, Fu Q, Liu J, Luo Y, Tang BZ, Lin N. Single Molecule’s Conductance Depending On Its Orientation The Journal of Physical Chemistry C. 113: 26-30. DOI: 10.1021/Jp8089215  0.327
2008 Lin N, Luo Y, Santoro F, Zhao X, Rizzo A. Vibronically-induced change in the chiral response of molecules revealed by electronic circular dichroism spectroscopy Chemical Physics Letters. 464: 144-149. DOI: 10.1016/J.Cplett.2008.09.013  0.309
2007 Nifosì R, Luo Y. Predictions of novel two-photon absorption bands in fluorescent proteins. The Journal of Physical Chemistry. B. 111: 14043-50. PMID 18027922 DOI: 10.1021/Jp075545V  0.311
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  0.463
2007 Aziz EF, Gråsjö J, Forsberg J, Andersson E, Söderström J, Duda L, Zhang W, Yang J, Eisebitt S, Bergström C, Luo Y, Nordgren J, Eberhardt W, Rubensson JE. Photoinduced formation of N2 molecules in ammonium compounds. The Journal of Physical Chemistry. A. 111: 9662-9. PMID 17850051 DOI: 10.1021/Jp073620W  0.305
2007 Liu K, Wang Y, Tu Y, Agren H, Luo Y. Aggregation effects on two-photon absorption spectra of octupolar molecules. The Journal of Chemical Physics. 127: 026101. PMID 17640150 DOI: 10.1063/1.2751190  0.48
2007 Lin N, Zhao X, Rizzo A, Luo Y. Vibronic induced one- and two-photon absorption in a charge-transfer stilbene derivate. The Journal of Chemical Physics. 126: 244509. PMID 17614566 DOI: 10.1063/1.2745794  0.351
2007 Nifosì R, Luo Y. Origin of the anomalous two-photon absorption in fluorescent protein DsRed. The Journal of Physical Chemistry. B. 111: 505-7. PMID 17228906 DOI: 10.1021/Jp068380J  0.324
2007 Kula M, Jiang J, Lu W, Luo Y. Effects of hydrogen bonding on current-voltage characteristics of molecular junctions. The Journal of Chemical Physics. 125: 194703. PMID 17129146 DOI: 10.1063/1.2364494  0.414
2007 Tu Y, Luo Y, Agren H. Can octupolar molecules be poled by an external electric field? The Journal of Physical Chemistry. B. 109: 16730-5. PMID 16853130 DOI: 10.1021/Jp051267T  0.462
2007 Felicíssimo VC, Cesar A, Luo Y, Gel'mukhanov F, Agren H. Probing weak molecular orbital interactions in non-conjugated diene molecules by means of near-edge X-ray absorption spectroscopy. The Journal of Physical Chemistry. A. 109: 7385-95. PMID 16834105 DOI: 10.1021/Jp044757E  0.485
2007 Bondesson L, Mikkelsen KV, Luo Y, Garberg P, Agren H. Hydrogen bonding effects on infrared and Raman spectra of drug molecules. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 66: 213-24. PMID 16829171 DOI: 10.1016/J.Saa.2006.02.045  0.474
2007 Jiang J, Liu K, Lu W, Luo Y. An elongation method for first principle simulations of electronic structures and electron transport properties of finite nanostructures. The Journal of Chemical Physics. 124: 214711. PMID 16774435 DOI: 10.1063/1.2207137  0.413
2007 Tu Y, Luo Y, Agren H. Molecular dynamics simulations applied to electric field induced second harmonic generation in dipolar chromophore solutions. The Journal of Physical Chemistry. B. 110: 8971-7. PMID 16671703 DOI: 10.1021/Jp0603583  0.432
2007 Rubio-Pons O, Luo Y, Agren H. Effects of conjugation length, electron donor and acceptor strengths on two-photon absorption cross sections of asymmetric zinc-porphyrin derivatives. The Journal of Chemical Physics. 124: 94310. PMID 16526860 DOI: 10.1063/1.2178790  0.375
2007 Jiang J, Kula M, Luo Y. A generalized quantum chemical approach for elastic and inelastic electron transports in molecular electronics devices. The Journal of Chemical Physics. 124: 034708. PMID 16438601 DOI: 10.1063/1.2159490  0.429
2007 Brena B, Luo Y. Characterization of the electronic structure of C50Cl10 by means of soft x-ray spectroscopies. The Journal of Chemical Physics. 123: 244305. PMID 16396535 DOI: 10.1063/1.2137317  0.359
2007 Cronstrand P, Rinkevicius Z, Luo Y, Agren H. Time-dependent density-functional theory calculations of triplet-triplet absorption. The Journal of Chemical Physics. 122: 224104. PMID 15974648 DOI: 10.1063/1.1914772  0.462
2007 STARIKOV EB, PANAS I, MOCHIZUKI Y, TANAKA S, LUO Y, ÅGREN H. ON MECHANISM OF ENHANCED FLUORESCENCE IN GREEN FLUORESCENT PROTEIN Biophysical Reviews and Letters. 2: 221-227. DOI: 10.1142/S1793048007000568  0.413
2007 Ouyang S, Yi Y, Geng H, Shuai Z, Luo Y. Quantum Chemical Investigations on Electron Transport Characteristics of Porphyrin and Metal-porphyrin Chemical Research in Chinese Universities. 23: 87-91. DOI: 10.1016/S1005-9040(07)60017-8  0.336
2007 Zou B, Li Z, Song X, Luo Y, Wang C. Effects of field-induced geometry relaxation on the electron transport properties of 4,4′-biphenyldithiol molecular junction Chemical Physics Letters. 447: 69-73. DOI: 10.1016/J.Cplett.2007.08.076  0.328
2007 Liu K, Wang Y, Yao J, Luo Y. Origin of the Q-band splitting in the absorption spectra of aluminum phthalocyanine chloride Chemical Physics Letters. 438: 36-40. DOI: 10.1016/J.Cplett.2007.02.048  0.322
2006 Su W, Jiang J, Lu W, Luo Y. First-principles study of electrochemical gate-controlled conductance in molecular junctions. Nano Letters. 6: 2091-4. PMID 16968031 DOI: 10.1021/Nl061376Z  0.413
2006 Minaev B, Wang YH, Wang CK, Luo Y, Agren H. Density functional theory study of vibronic structure of the first absorption Qx band in free-base porphin. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 65: 308-23. PMID 16920011 DOI: 10.1016/J.Saa.2005.10.047  0.457
2006 Kula M, Jiang J, Luo Y. Probing molecule-metal bonding in molecular junctions by inelastic electron tunneling spectroscopy. Nano Letters. 6: 1693-8. PMID 16895358 DOI: 10.1021/Nl060951W  0.424
2006 Ahlund J, Nilson K, Schiessling J, Kjeldgaard L, Berner S, Mårtensson N, Puglia C, Brena B, Nyberg M, Luo Y. The electronic structure of iron phthalocyanine probed by photoelectron and x-ray absorption spectroscopies and density functional theory calculations. The Journal of Chemical Physics. 125: 34709. PMID 16863375 DOI: 10.1063/1.2212404  0.771
2006 Hu W, Jiang J, Nakashima H, Luo Y, Kashimura Y, Chen KQ, Shuai Z, Furukawa K, Lu W, Liu Y, Zhu D, Torimitsu K. Electron transport in self-assembled polymer molecular junctions. Physical Review Letters. 96: 027801. PMID 16486641 DOI: 10.1103/Physrevlett.96.027801  0.391
2006 Luo Y, Rubio-Pons O, Guo JD, Agren H. Charge-transfer Zn-porphyrin derivatives with very large two-photon absorption cross sections at 1.3-1.5 microm fundamental wavelengths. The Journal of Chemical Physics. 122: 096101. PMID 15836187 DOI: 10.1063/1.1858864  0.433
2006 O'Shea JN, Swarbrick JC, Nilson K, Puglia C, Brena B, Luo Y, Dhanak VR. Molecular ordering in isonicotinic acid on rutile TiO2(110) investigated with valence band photoemission. The Journal of Chemical Physics. 121: 10203-8. PMID 15549895 DOI: 10.1063/1.1802292  0.328
2006 Cronstrand P, Norman P, Luo Y, Agren H. Few-states models for three-photon absorption. The Journal of Chemical Physics. 121: 2020-9. PMID 15260755 DOI: 10.1063/1.1767516  0.456
2006 Yin S, Peng Q, Shuai Z, Fang W, Wang Y, Luo Y. Aggregation-enhanced luminescence and vibronic coupling of silole molecules from first principles Physical Review B. 73: 205409. DOI: 10.1103/Physrevb.73.205409  0.348
2006 Li Z, Zou B, Wang C, Luo Y. Electronic transport properties of molecular bipyridine junctions: Effects of isomer and contact structures Physical Review B. 73: 75326. DOI: 10.1103/Physrevb.73.075326  0.313
2006 Fu Y, Han T, Luo Y, Ågren H. Dynamic analysis of multiple-photon optical processes in semiconductor quantum dots Journal of Physics: Condensed Matter. 18: 9071-9082. DOI: 10.1088/0953-8984/18/39/033  0.395
2006 Åhlund J, Nilson K, Schiessling J, Kjeldgaard L, Berner S, Mårtensson N, Puglia C, Brena B, Nyberg M, Luo Y. The electronic structure of iron phthalocyanine probed by photoelectron and x-ray absorption spectroscopies and density functional theory calculations Journal of Chemical Physics. 125. DOI: 10.1063/1.2212404  0.371
2006 Fu Y, Han T, Luo Y, Ågren H. Multiphoton excitation of quantum dots by ultrashort and ultraintense laser pulses Applied Physics Letters. 88: 221114. DOI: 10.1063/1.2209209  0.392
2006 Fu Y, Luo Y, Ågren H. Multiple-photon spectrum of CdS semiconductor quantum dot for bioimaging Thin Solid Films. 515: 842-845. DOI: 10.1016/J.Tsf.2005.12.207  0.435
2006 Bondesson L, Mikkelsen KV, Luo Y, Garberg P, Ågren H. Density functional theory calculations of hydrogen bonding energies of drug molecules Journal of Molecular Structure: Theochem. 776: 61-68. DOI: 10.1016/J.Theochem.2006.06.042  0.431
2006 Gao B, Zhong J, Song L, Wu Z, Xie S, Qian H, Dong Y, Luo Y. Studies of bromine modified single-walled carbon nanotubes using photoelectron spectroscopy and density-functional theory Radiation Physics and Chemistry. 75: 1939-1942. DOI: 10.1016/J.Radphyschem.2005.07.064  0.332
2006 Brena B, Luo Y. Time-dependent DFT calculations of core electron shake-up states of metal-(free)-phthalocyanines Radiation Physics and Chemistry. 75: 1578-1581. DOI: 10.1016/J.Radphyschem.2005.07.017  0.344
2005 Brena B, Zhuang GV, Augustsson A, Liu G, Nordgren J, Guo JH, Ross PN, Luo Y. Conformation dependence of electronic structures of poly(ethylene oxide). The Journal of Physical Chemistry. B. 109: 7907-14. PMID 16851922 DOI: 10.1021/Jp045685U  0.335
2005 Carniato S, Taïeb R, Kukk E, Luo Y, Brena B. N-K near-edge x-ray-absorption fine structures of acetonitrile in gas phase. The Journal of Chemical Physics. 123: 214301. PMID 16356042 DOI: 10.1063/1.2104327  0.346
2005 Wang YH, Halik M, Wang CK, Marder SR, Luo Y. Solvent effects on the vibronic one-photon absorption profiles of dioxaborine heterocycles. The Journal of Chemical Physics. 123: 194311. PMID 16321092 DOI: 10.1063/1.2121590  0.371
2005 Jiang J, Kula M, Lu W, Luo Y. First-Principles Simulations of Inelastic Electron Tunneling Spectroscopy of Molecular Electronic Devices Nano Letters. 5: 1551-1555. PMID 16089487 DOI: 10.1021/Nl050789H  0.433
2005 Alfredsson Y, Brena B, Nilson K, Åhlund J, Kjeldgaard L, Nyberg M, Luo Y, Mårtensson N, Sandell A, Puglia C, Siegbahn H. Electronic structure of a vapor-deposited metal-free phthalocyanine thin film Journal of Chemical Physics. 122: 214723-214723. PMID 15974778 DOI: 10.1063/1.1924539  0.37
2005 Brena B, Carniato S, Luo Y. Functional and basis set dependence of K-edge shake-up spectra of molecules. The Journal of Chemical Physics. 122: 184316. PMID 15918713 DOI: 10.1063/1.1891686  0.351
2005 Yu G, Yin S, Liu Y, Chen J, Xu X, Sun X, Ma D, Zhan X, Peng Q, Shuai Z, Tang B, Zhu D, Fang W, Luo Y. Structures, electronic states, photoluminescence, and carrier transport properties of 1,1-disubstituted 2,3,4,5-tetraphenylsiloles. Journal of the American Chemical Society. 127: 6335-46. PMID 15853340 DOI: 10.1021/Ja044628B  0.347
2005 Kashtanov S, Augustson A, Rubensson J, Nordgren J, Ågren H, Guo J, Luo Y. Chemical and electronic structures of liquid methanol from x-ray emission spectroscopy and density functional theory Physical Review B. 71. DOI: 10.1103/Physrevb.71.104205  0.452
2005 Carniato S, Ilakovac V, Gallet JJ, Kukk E, Luo Y. Hybrid density-functional theory calculations of near-edge x-ray absorption fine-structure spectra: Applications on benzonitrile in gas phase Physical Review a - Atomic, Molecular, and Optical Physics. 71. DOI: 10.1103/Physreva.71.022511  0.344
2005 Li Z, Wang C, Luo Y, Xue Q. Influence of external voltage on electronic transport properties of molecular junctions: the nonlinear transport behaviour Chinese Physics. 14: 1036-1040. DOI: 10.1088/1009-1963/14/5/032  0.324
2005 Zhao YS, Yang W, Xiao D, Sheng X, Yang X, Shuai Z, Luo Y, Yao J. Single Crystalline Submicrotubes from Small Organic Molecules Chemistry of Materials. 17: 6430-6435. DOI: 10.1021/Cm051949T  0.309
2005 Cronstrand P, Luo Y, Ågren H. Multi-Photon Absorption of Molecules Advances in Quantum Chemistry. 50: 1-21. DOI: 10.1016/S0065-3276(05)50001-7  0.488
2005 Hellgren N, Guo J, Luo Y, Såthe C, Agui A, Kashtanov S, Nordgren J, Ågren H, Sundgren J. Electronic structure of carbon nitride thin films studied by X-ray spectroscopy techniques Thin Solid Films. 471: 19-34. DOI: 10.1016/J.Tsf.2004.03.027  0.425
2005 Carniato S, Luo Y. Role of differential correlation energy in core ionization of pyrrole and pyridine Journal of Electron Spectroscopy and Related Phenomena. 142: 163-171. DOI: 10.1016/J.Elspec.2004.09.027  0.339
2005 Jiang J, Lu W, Luo Y. Electronic structures and transportation properties of sub-60 nm long single-walled carbon nanotubes Chemical Physics Letters. 416: 272-276. DOI: 10.1016/J.Cplett.2005.09.075  0.333
2005 Su W, Jiang J, Luo Y. Quantum chemical study of coherent electron transport in oligophenylene molecular junctions of different lengths Chemical Physics Letters. 412: 406-410. DOI: 10.1016/J.Cplett.2005.07.021  0.333
2004 Cronstrand P, Jansik B, Jonsson D, Luo Y, Agren H. Density functional response theory calculations of three-photon absorption. The Journal of Chemical Physics. 121: 9239-46. PMID 15538844 DOI: 10.1063/1.1804175  0.465
2004 Kashtanov S, Augustsson A, Luo Y, Guo J, Såthe C, Rubensson J, Siegbahn H, Nordgren J, Ågren H. Local structures of liquid water studied by x-ray emission spectroscopy Physical Review B. 69. DOI: 10.1103/Physrevb.69.024201  0.437
2004 Carniato S, Ilakovac V, Gallet JJ, Kukk E, Luo Y. Multidimensional transition-state theory calculations for nuclear dynamics of core-excited molecules Physical Review a - Atomic, Molecular, and Optical Physics. 70: 032510-1-032510-5. DOI: 10.1103/Physreva.70.032510  0.323
2004 Guo J, Luo Y, Augustsson A, Kashtanov S, Rubensson J, Shuh D, Zhuang V, Ross P, Ågren H, Nordgren J. The molecular structure of alcohol-water mixtures determined by soft-X-ray absorption and emission spectroscopy Journal of Electron Spectroscopy and Related Phenomena. 137: 425-428. DOI: 10.1016/J.Elspec.2004.02.094  0.433
2004 Birgerson J, Keil M, Luo Y, Svensson S, Ågren H, Salaneck W. A study of the electronic structure of ethylenedioxythiophene in gas phase using NEXAFS and quantum chemical calculations Chemical Physics Letters. 392: 100-104. DOI: 10.1016/J.Cplett.2004.05.054  0.439
2003 Guo JH, Luo Y, Augustsson A, Kashtanov S, Rubensson JE, Shuh DK, Agren H, Nordgren J. Molecular structure of alcohol-water mixtures. Physical Review Letters. 91: 157401. PMID 14611492 DOI: 10.1103/Physrevlett.91.157401  0.438
2003 Wang CK, Luo Y. Current-voltage characteristics of single molecular junction: Dimensionality of metal contacts Journal of Chemical Physics. 119: 4923-4928. DOI: 10.1063/1.1597197  0.303
2003 Wang C, Wang Y, Su Y, Luo Y. Solvent dependence of solvatochromic shifts and the first hyperpolarizability of para-nitroaniline: A nonmonotonic behavior Journal of Chemical Physics. 119: 4409-4412. DOI: 10.1063/1.1594181  0.338
2003 Wang C, Zhao K, Su Y, Ren Y, Zhao X, Luo Y. Solvent effects on the electronic structure of a newly synthesized two-photon polymerization initiator Journal of Chemical Physics. 119: 1208-1213. DOI: 10.1063/1.1579680  0.353
2003 Guo J, Wang C, Luo Y, Ågren H. Influence of electron-acceptor strength on the resonant two-photon absorption cross sections of diphenylaminofluorene-based chromophores Phys. Chem. Chem. Phys.. 5: 3869-3873. DOI: 10.1039/B307732B  0.45
2003 Guo J, Luo Y, Himo F. DNA Repair by Spore Photoproduct Lyase:  A Density Functional Theory Study The Journal of Physical Chemistry B. 107: 11188-11192. DOI: 10.1021/Jp034280R  0.309
2003 Cronstrand P, Luo Y, Norman P, Ågren H. Ab initio calculations of three-photon absorption Chemical Physics Letters. 375: 233-239. DOI: 10.1016/S0009-2614(03)00826-1  0.475
2003 Sałek P, Vahtras O, Guo J, Luo Y, Helgaker T, Ågren H. Calculations of two-photon absorption cross sections by means of density-functional theory Chemical Physics Letters. 374: 446-452. DOI: 10.1016/S0009-2614(03)00681-X  0.455
2003 Kashtanov S, Rubio-Pons O, Luo Y, Ågren H, Stafström S, Csillag S. Characterization of aza-fullerene C58N2 isomers by X-ray spectroscopy Chemical Physics Letters. 371: 98-104. DOI: 10.1016/S0009-2614(03)00176-3  0.444
2003 Luo Y, Wang C, Fu Y. Electronic transport properties of single molecular junctions based on five-membered heteraromatic molecules Chemical Physics Letters. 369: 299-304. DOI: 10.1016/S0009-2614(02)02018-3  0.341
2002 Guo JH, Luo Y, Augustsson A, Rubensson JE, Såthe C, Agren H, Siegbahn H, Nordgren J. X-ray emission spectroscopy of hydrogen bonding and electronic structure of liquid water. Physical Review Letters. 89: 137402. PMID 12225062 DOI: 10.1103/Physrevlett.89.137402  0.463
2002 Gel'mukhanov F, Baev A, Macák P, Luo Y, Ågren H. Dynamics of two-photon absorption by molecules and solutions Journal of the Optical Society of America B. 19: 937. DOI: 10.1364/Josab.19.000937  0.452
2002 Carniato S, Dufour G, Luo Y, Ågren H. Ab initio study of the Cu 2p and 3s core-level XPS spectra of copper phthalocyanine Physical Review B. 66: 45105. DOI: 10.1103/Physrevb.66.045105  0.466
2002 Bassan A, Nyberg M, Luo Y. Identifying isomers of C-78 by means of x-ray spectroscopy Physical Review B. 65: 165402. DOI: 10.1103/Physrevb.65.165402  0.325
2002 Myneni S, Luo Y, Näslund LA, Cavalleri M, Ojamäe L, Ogasawara H, Pelmenschikov A, Wernet P, Väterlein P, Heske C, Hussain Z, Pettersson LGM, Nilsson A. Spectroscopic probing of local hydrogen-bonding structures in liquid water Journal of Physics Condensed Matter. 14: L213-L219. DOI: 10.1088/0953-8984/14/8/106  0.346
2002 Cronstrand P, Luo Y, Ågren H. Effects of dipole alignment and channel interference on two-photon absorption cross sections of two-dimensional charge-transfer systems The Journal of Chemical Physics. 117: 11102-11106. DOI: 10.1063/1.1522408  0.431
2002 Luo Y, Wang C, Fu Y. Effects of chemical and physical modifications on the electronic transport properties of molecular junctions Journal of Chemical Physics. 117: 10283-10290. DOI: 10.1063/1.1518962  0.352
2002 Baev A, Gel’mukhanov F, Macák P, Luo Y, Ågren H. General theory for pulse propagation in two-photon active media The Journal of Chemical Physics. 117: 6214-6220. DOI: 10.1063/1.1499719  0.428
2002 Jansik B, Schimmelpfennig B, Norman P, Mochizuki Y, Luo Y, Ågren H. Size, Order, and Dimensional Relations for Silicon Cluster Polarizabilities The Journal of Physical Chemistry A. 106: 395-399. DOI: 10.1021/Jp012654F  0.431
2002 Cronstrand P, Luo Y, Ågren H. Erratum to: Generalized few-state models for two-photon absorption of conjugated molecules [Chem. Phys. Lett. 352 (2002) 262–269] Chemical Physics Letters. 363: 198. DOI: 10.1016/S0009-2614(02)01111-9  0.454
2002 Cronstrand P, Luo Y, Ågren H. Generalized few-state models for two-photon absorption of conjugated molecules Chemical Physics Letters. 352: 262-269. DOI: 10.1016/S0009-2614(01)01454-3  0.451
2001 Pettersson LGM, Nilsson A, Myneni S, Luo Y, Nyberg M, Cavalleri M, Ojamäe L, Näslund LA, Ogasawara H, Odelius M, Pelmenschikov A. Electronic structure effects from hydrogen bonding in the liquid phase and in chemisorption: An integrated theory and experimental effort Journal of Synchrotron Radiation. 8: 136-140. PMID 11512711 DOI: 10.1107/S0909049500020355  0.351
2001 Carniato S, Luo Y, Ågren H. Theoretical study of the near-edge Cu L x-ray absorption spectrum of copper phthalocyanine Physical Review B. 63: 85105. DOI: 10.1103/Physrevb.63.085105  0.43
2001 Hellgren N, Guo J, Såthe C, Agui A, Nordgren J, Luo Y, Ågren H, Sundgren J. Nitrogen bonding structure in carbon nitride thin films studied by soft x-ray spectroscopy Applied Physics Letters. 79: 4348-4350. DOI: 10.1063/1.1428108  0.454
2001 Wang C, Macak P, Luo Y, Ågren H. Effects of π centers and symmetry on two-photon absorption cross sections of organic chromophores The Journal of Chemical Physics. 114: 9813-9820. DOI: 10.1063/1.1371258  0.456
2001 Munn RW, Luo Y, Macák P, Ågren H. Role of the cavity field in nonlinear optical response in the condensed phase The Journal of Chemical Physics. 114: 3105-3108. DOI: 10.1063/1.1343082  0.388
2001 Wang CK, Fu Y, Luo Y. A quantum chemistry approach for current-voltage characterization of molecular junctions Physical Chemistry Chemical Physics. 3: 5017-5023. DOI: 10.1039/B105279A  0.336
2001 O'Shea JN, Schnadt J, Brühwiler PA, Hillesheimer H, Mårtensson N, Patthey L, Krempasky J, Wang C, Luo Y, Ågren H. Hydrogen-bond induced surface core-level shift in isonicotinic acid Journal of Physical Chemistry B. 105: 1917-1920. DOI: 10.1021/Jp003675X  0.444
2001 Gel'mukhanov F, Baev A, Luo Y, Ågren H. Resonant X-ray Raman scattering from dense gases and solutions Chemical Physics Letters. 346: 437-442. DOI: 10.1016/S0009-2614(01)00930-7  0.43
2001 Luo Y, Ågren H, Keil M, Friedlein R, Salaneck W. A theoretical investigation of the near-edge X-ray absorption spectrum of hexa-peri-hexabenzocoronene Chemical Physics Letters. 337: 176-180. DOI: 10.1016/S0009-2614(01)00181-6  0.477
2000 Luo Y, Norman P, Macak P, Ågren H. Nonlinear optical susceptibilities of fullerenes in the condensed phase Physical Review B. 61: 3060-3066. DOI: 10.1103/Physrevb.61.3060  0.385
2000 Macak P, Norman P, Luo Y, Ågren H. Modeling of dynamic molecular solvent properties using local and cavity field approaches The Journal of Chemical Physics. 112: 1868-1875. DOI: 10.1063/1.480750  0.397
2000 Macak P, Luo Y, Norman P, Ågren H. Electronic and vibronic contributions to two-photon absorption of molecules with multi-branched structures The Journal of Chemical Physics. 113: 7055-7061. DOI: 10.1063/1.1313559  0.481
2000 Luo Y, Norman P, Macak P, Ågren H. Solvent-Induced Two-Photon Absorption of a Push−Pull Molecule† The Journal of Physical Chemistry A. 104: 4718-4722. DOI: 10.1021/Jp993803L  0.436
2000 Triguero L, Föhlisch A, Väterlein P, Hasselström J, Weinelt M, Pettersson LGM, Luo Y, Ågren H, Nilsson A. Direct Experimental Measurement of Donation/Back-Donation in Unsaturated Hydrocarbon Bonding to Metals Journal of the American Chemical Society. 122: 12310-12316. DOI: 10.1021/Ja0016710  0.481
2000 Macak P, Luo Y, Ågren H. Simulations of vibronic profiles in two-photon absorption Chemical Physics Letters. 330: 447-456. DOI: 10.1016/S0009-2614(00)01096-4  0.431
1999 Nyberg M, Luo Y, Triguero L, Pettersson LGM, Ågren H. Core-hole effects in x-ray-absorption spectra of fullerenes Physical Review B. 60: 7956-7960. DOI: 10.1103/Physrevb.60.7956  0.432
1999 Triguero L, Luo Y, Pettersson LGM, Ågren H, Väterlein P, Weinelt M, Föhlisch A, Hasselström J, Karis O, Nilsson A. Resonant soft-x-ray emission spectroscopy of surface adsorbates:  Theory, computations, and measurements of ethylene and benzene on Cu(110) Physical Review B. 59: 5189-5200. DOI: 10.1103/Physrevb.59.5189  0.422
1999 Luo Y, Norman P, Macak P, Ågren H. Solvent effects on the polarizabilities and hyperpolarizabilities of conjugated polymers The Journal of Chemical Physics. 111: 9853-9858. DOI: 10.1063/1.480321  0.405
1999 Norman P, Luo Y, Ågren H. Large two-photon absorption cross sections in two-dimensional, charge-transfer, cumulene-containing aromatic molecules The Journal of Chemical Physics. 111: 7758-7765. DOI: 10.1063/1.480111  0.463
1999 Norman P, Macak P, Luo Y, Ågren H. Vibrational contributions to solute molecular properties obtained through a semiclassical model employing ellipsoidal cavities The Journal of Chemical Physics. 110: 7960-7965. DOI: 10.1063/1.478700  0.435
1999 Magnuson M, Yang L, Guo J, Såthe C, Agui A, Nordgren J, Luo Y, Ågren H, Johansson N, Salaneck W, Horsburgh L, Monkman A. Resonant inelastic soft X-ray scattering spectra at the nitrogen and carbon K-edges of poly(pyridine-2,5-diyl) Journal of Electron Spectroscopy and Related Phenomena. 101: 573-578. DOI: 10.1016/S0368-2048(98)00354-5  0.458
1999 Norman P, Luo Y, Ågren H. Two-photon absorption in five-membered heteroaromatic oligomers Optics Communications. 168: 297-303. DOI: 10.1016/S0030-4018(99)00250-3  0.456
1999 Luo Y, Norman P, Ågren H. Nonlinear optical processes of spiroconjugated dimers Chemical Physics Letters. 303: 616-620. DOI: 10.1016/S0009-2614(99)00267-5  0.414
1998 Luo Y, Norman P, Ågren H, Sylvester-Hvid KO, Mikkelsen KV. Dielectric and optical properties of pure liquids by means ofab initioreaction field theory Physical Review E. 57: 4778-4785. DOI: 10.1103/Physreve.57.4778  0.405
1998 Jonsson D, Norman P, Ågren H, Luo Y, Sylvester-Hvid KO, Mikkelsen KV. Excited state polarizabilities in solution obtained by cubic response theory: Calculations on para-, ortho-, and meta-nitroaniline The Journal of Chemical Physics. 109: 6351-6357. DOI: 10.1063/1.477277  0.446
1998 Luo Y, Norman P, Ågren H. A semiclassical approximation model for properties of molecules in solution The Journal of Chemical Physics. 109: 3589-3595. DOI: 10.1063/1.476955  0.41
1998 Norman P, Luo Y, Ågren H. Vibrational corrections to static and dynamic hyperpolarizabilities of pure liquids: Calculations on methanol The Journal of Chemical Physics. 109: 3580-3588. DOI: 10.1063/1.476954  0.441
1998 Guo JH, Magnuson M, Såthe C, Nordgren J, Yang L, Luo Y, Ågren H, Xing KZ, Johansson N, Salaneck WR, Daik R, Feast WJ. Resonant and nonresonant x-ray scattering spectra of some poly(phenylenevinylene)s Journal of Chemical Physics. 108: 5990-5996. DOI: 10.1063/1.476011  0.424
1998 Norman P, Luo Y, Jonsson D, Ågren H. Response to “Comment on ‘The hyperpolarizability of trans-butadiene: A critical test case for quantum chemical models’ ” [J. Chem. Phys. 108, 4355 (1998)] The Journal of Chemical Physics. 108: 4358-4360. DOI: 10.1063/1.475846  0.406
1998 Luo Y, Ruud K, Norman P, Jonsson D, Ågren H. Saturation of the Optical Band Gap and Properties of Five-Membered Heteroaromatic Oligomers The Journal of Physical Chemistry B. 102: 1710-1712. DOI: 10.1021/Jp9806056  0.422
1998 Luo Y, Norman P, Ågren H. Onsager Reaction Field Description of Optical Properties of Octupolar Molecules in Solution Journal of the American Chemical Society. 120: 11188-11189. DOI: 10.1021/Ja981601H  0.407
1998 Luo Y, Lindgren M, Ågren H. Nonlinear optical properties of multi-dimensional charge transfer functional groups in molecules designed for liquid crystals Optical Materials. 9: 216-219. DOI: 10.1016/S0925-3467(97)00080-3  0.437
1998 Magnuson M, Yang L, Guo JH, Sathe C, Agui A, Nordgren J, Luo Y, Angstromgren H, Johansson N, Salaneck WR, Horsburgh LE, Monkman AP. The electronic structure of poly(pyridine-2,5-diyl) investigated by soft X-ray absorption and emission spectroscopies Journal of Chemical Physics. 237. DOI: 10.1016/S0301-0104(98)00262-6  0.325
1998 Pettersson L, Ågren H, Luo Y, Triguero L. Benzene adsorbed on Cu(110): theoretical X-ray absorption, emission and shake calculations Surface Science. 408: 1-20. DOI: 10.1016/S0039-6028(98)00085-5  0.475
1998 Norman P, Luo Y, Ågren H. Structure-to-property relations for two-photon absorption of hydrocarbon oligomers Chemical Physics Letters. 296: 8-18. DOI: 10.1016/S0009-2614(98)01008-2  0.467
1998 Jonsson D, Luo Y, Ruud K, Norman P, Ågren H. Calculations of circular intensity differences in electric-field-induced second harmonic generation Chemical Physics Letters. 288: 371-376. DOI: 10.1016/S0009-2614(98)00301-7  0.432
1998 Luo Y, Norman P, Ruud K, Ågren H. Molecular length dependence of optical properties of hydrocarbon oligomers Chemical Physics Letters. 285: 160-163. DOI: 10.1016/S0009-2614(98)00026-8  0.416
1997 Luo Y, Vahtras O, Gel'mukhanov F, ̊Agren H. Theory of natural circular dichroism in x-ray Raman scattering from molecules Physical Review A. 55: 2716-2722. DOI: 10.1103/Physreva.55.2716  0.434
1997 Skytt P, Glans P, Gunnelin K, Guo J, Nordgren J, Luo Y, Ågren H. Role of screening and angular distributions in resonant x-ray emission of CO Physical Review A. 55: 134-145. DOI: 10.1103/Physreva.55.134  0.43
1997 Cesar A, Gel’mukhanov F, Luo Y, Ågren H, Skytt P, Glans P, Guo J, Gunnelin K, Nordgren J. Erratum: “Resonant x-ray scattering beyond the Born–Oppenheimer approximation: Symmetry breaking in the oxygen resonant x-ray emission spectrum of carbon dioxide” [J. Chem. Phys. 106, 3439 (1997)] Journal of Chemical Physics. 107: 2699-2699. DOI: 10.1063/1.475329  0.42
1997 Norman P, Luo Y, Ågren H. Acetonitrile: A critical test case for solvent induced hyperpolarizabilities obtained by the reaction field model The Journal of Chemical Physics. 107: 9535-9541. DOI: 10.1063/1.475250  0.405
1997 Norman P, Luo Y, Jonsson D, Ågren H, Sylvester-Hvid KO, Mikkelsen KV. Hyperpolarizability depolarization ratios of nitroanilines The Journal of Chemical Physics. 107: 9063-9066. DOI: 10.1063/1.475196  0.408
1997 Cesar A, Gel’mukhanov F, Luo Y, Ågren H, Skytt P, Glans P, Guo J, Gunnelin K, Nordgren J. Resonant x-ray scattering beyond the Born–Oppenheimer approximation: Symmetry breaking in the oxygen resonant x-ray emission spectrum of carbon dioxide The Journal of Chemical Physics. 106: 3439-3456. DOI: 10.1063/1.474111  0.478
1997 Norman P, Luo Y, Jonsson D, Ågren H. Ab initio calculations of the polarizability and the hyperpolarizability of C60 The Journal of Chemical Physics. 106: 8788-8791. DOI: 10.1063/1.473961  0.408
1997 Norman P, Luo Y, Jonsson D, Ågren H. The hyperpolarizability of trans-butadiene: A critical test case for quantum chemical models The Journal of Chemical Physics. 106: 1827-1835. DOI: 10.1063/1.473338  0.423
1997 Agren H, Pettersson LG, Carravetta V, Luo Y, Yang L, Vahtras O. Self-Consistent Field Calculations of X-Ray Emission Spectra of Surface Adsorbates and Polymers Le Journal De Physique Iv. 7: C2-515-C2-516. DOI: 10.1051/Jp4/1997076  0.444
1997 Yu HZ, Shao HB, Luo Y, Zhang HL, Liu ZF. Evaluation of the Tunneling Constant for Long Range Electron Transfer in Azobenzene Self-Assembled Monolayers on Gold Langmuir. 13: 5774-5778. DOI: 10.1021/La970102B  0.321
1997 Luo Y, Ågren H, Mikkelsen KV. Unique determination of the cavity radius in Onsager reaction field theory Chemical Physics Letters. 275: 145-150. DOI: 10.1016/S0009-2614(97)00731-8  0.419
1997 Ågren H, Luo Y, Gel’mukhanov FK. Simulations of resonant X-ray emission spectra of molecules Applied Physics A. 65: 115-122. DOI: 10.1007/S003390050552  0.491
1996 Luo Y, Ågren H, Gel’mukhanov F. Polarization anisotropy in resonant x-ray emission from molecules Physical Review A. 53: 1340-1348. PMID 9913023 DOI: 10.1103/Physreva.53.1340  0.426
1996 Luo Y, Norman P, Jonsson D, Agren H. Ground and excited state hyperpolarizabilities of cis trans and diphenyl polyenes Molecular Physics. 89: 1409-1421. DOI: 10.1080/002689796173264  0.415
1996 Jonsson D, Norman P, Luo Y, Ågren H. Response theory for static and dynamic polarizabilities of excited states The Journal of Chemical Physics. 105: 581-587. DOI: 10.1063/1.471911  0.437
1996 Ågren H, Luo Y, Gelmukhanov F, Jensen HJA. Screening in resonant X-ray emission of molecules Journal of Electron Spectroscopy and Related Phenomena. 82: 125-134. DOI: 10.1016/S0368-2048(96)03041-1  0.447
1996 Luo Y, Cesar A, Ågren H. The hyperpolarizability of the tricyanomethanide molecular ion in solution (Chem. Phys. Letters 252 (1996) 389) Chemical Physics Letters. 257: 681. DOI: 10.1016/0009-2614(96)00631-8  0.368
1996 Luo Y, Cesar A, Ågren H. The hyperpolarizability of the tricyanomethanide molecular ion in solution Chemical Physics Letters. 252: 389-397. DOI: 10.1016/0009-2614(96)00167-4  0.42
1995 Mikkelsen KV, Luo Y, Ågren H, Jo/rgensen P. Sign change of hyperpolarizabilities of solvated water The Journal of Chemical Physics. 102: 9362-9367. DOI: 10.1063/1.468803  0.42
1995 Luo Y, Ågren H, Jørgensen P, Mikkelsen KV. Response Theory and Calculations of Molecular Hyperpolarizabilities Advances in Quantum Chemistry. 26: 165-237. DOI: 10.1016/S0065-3276(08)60113-6  0.428
1995 Ågren H, Luo Y, Gel'mukhanov F, Guo J, Skytt P, Wassdahl N, Nordgren J. Symmetry selective resonant inelastic X-ray scattering Physica B-Condensed Matter. 209: 105-107. DOI: 10.1016/0921-4526(94)01009-P  0.411
1995 Luo Y, Ågren H, Minaev B, Jørgensen P. The hyperpolarizability of molecular oxygen Journal of Molecular Structure: Theochem. 336: 61-67. DOI: 10.1016/0166-1280(94)04095-A  0.441
1995 Guo J, Skytt P, Wassdahl N, Nordgren J, Luo Y, Vahtras O, Ågren H. Resonant and non-resonant X-ray scattering from C70 Chemical Physics Letters. 235: 152-159. DOI: 10.1016/0009-2614(95)00083-G  0.454
1995 Luo Y, Liegener C, Ågren H. Size dependency of soft X-ray emission spectra. Calculations on finite polyenes and polyacetylene Chemical Physics Letters. 233: 123-128. DOI: 10.1016/0009-2614(94)01427-W  0.444
1994 Luo Y, Agren H, Gel'mukhanov F. Symmetry assignments of occupied and unoccupied molecular orbitals through spectra of polarized resonance inelastic X-ray scattering Journal of Physics B: Atomic, Molecular and Optical Physics. 27: 4169-4180. DOI: 10.1088/0953-4075/27/18/015  0.45
1994 Glans P, Villa REL, Luo Y, Agren H, Nordgren J. X-ray emission spectroscopy measurements of fluorine substituted methanes Journal of Physics B: Atomic, Molecular and Optical Physics. 27: 3399-3414. DOI: 10.1088/0953-4075/27/15/016  0.452
1994 Mikkelsen KV, Luo Y, Ågren H, Jo/rgensen P. Solvent induced polarizabilities and hyperpolarizabilities of para‐nitroaniline studied by reaction field linear response theory The Journal of Chemical Physics. 100: 8240-8250. DOI: 10.1063/1.466767  0.443
1994 Guo J, Luo Y, Vahtras O, Skytt P, Wassdahl N, Ågren H, Nordgren J. Ab initio calculations of X-ray emission from C60 Chemical Physics Letters. 227: 98-102. DOI: 10.1016/0009-2614(94)00798-5  0.44
1993 Spirko V, Luo Y, Ågren H, Jo/rgensen P. Dipole hyperpolarizability surfaces of ammonia The Journal of Chemical Physics. 99: 9815-9819. DOI: 10.1063/1.465463  0.442
1993 Luo Y, Ågren H, Vahtras O, Jo/rgensen P, Spirko V, Hettema H. Frequency‐dependent polarizabilities and first hyperpolarizabilities of H2O The Journal of Chemical Physics. 98: 7159-7164. DOI: 10.1063/1.464733  0.439
1993 Luo Y, Vahtras O, Ågren H, Jørgensen P. Multiconfigurational quadratic response theory calculations of two-photon electronic transition probabilities of H2O Chemical Physics Letters. 204: 587-594. DOI: 10.1016/0009-2614(93)89209-Z  0.461
1993 Luo Y, Ågren H, Vahtras O, Jørgensen P. The hyperpolarizability dispersion of para-nitroaniline Chemical Physics Letters. 207: 190-194. DOI: 10.1016/0009-2614(93)87013-S  0.467
1993 Luo Y, Ågren H, Knuts S, Jørgensen P. The two-photon spectrum of pyrimidine. Role of vibronic coupling Chemical Physics Letters. 213: 357-362. DOI: 10.1016/0009-2614(93)85145-E  0.459
1993 Luo Y, Ågren H, Knuts S, Minaev BF, Jørgensen P. Response theory calculations of the vibronically induced 1A1g−1B2u two-photon spectrum of benzene Chemical Physics Letters. 209: 513-518. DOI: 10.1016/0009-2614(93)80126-A  0.441
1993 Luo Y, Vahtras O, Ågren H, Jørgensen P. Frequency-dependent polarizabilities and second hyperpolarizabilities of N2 Chemical Physics Letters. 205: 555-562. DOI: 10.1016/0009-2614(93)80012-E  0.44
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