Wei-Qiao Deng, Ph.D. - Publications

Affiliations: 
2004 California Institute of Technology, Pasadena, CA 
Area:
Theoretical chemistry

40 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
2020 Zhou M, Yang M, Yang X, Zhao X, Sun L, Deng W, Wang A, Li J, Zhang T. On the mechanism of H2 activation over single-atom catalyst: An understanding of Pt1/WOx in the hydrogenolysis reaction Chinese Journal of Catalysis. 41: 524-532. DOI: 10.1016/S1872-2067(19)63517-5  0.315
2019 Zhang R, Mao X, Cheng P, Yang Y, Yang S, Wumaier T, Deng W, Han K. Bismuth doped lead-free two-dimensional tin based halide perovskite single crystals Journal of Energy Chemistry. 36: 1-6. DOI: 10.1016/J.Jechem.2018.12.003  0.301
2017 Deng W, Li Y, Zheng S, Liu X, Li P, Sun L, Yang R, Wang S, Wu Z, Bao X. Conductive Microporous Covalent Triazine-Based Framework for High-Performance Electrochemical Capacitive Energy Storage. Angewandte Chemie (International Ed. in English). PMID 29135063 DOI: 10.1002/Anie.201711169  0.311
2017 Hu F, Wang J, Hu S, Li L, Shao W, Qiu J, Lei Z, Deng WQ, Jian X. Engineered Fabrication of Hierarchical Frameworks with Tuned Pore Structure and N,O-co-doping for High Performance Supercapacitors. Acs Applied Materials & Interfaces. PMID 28862432 DOI: 10.1021/Acsami.7B09801  0.311
2017 Han K, Yang B, Chen J, Hong F, Mao X, Zheng K, Yang S, Li Y, Pullerits T, Deng W. Lead-Free, All-Inorganic Cesium Bismuth Halide Perovskite Nanocrystals with Long-Term Stability. Angewandte Chemie (International Ed. in English). PMID 28796440 DOI: 10.1002/Anie.201704739  0.312
2017 Sun L, Yang L, Zhang YD, Shi Q, Lu RF, Deng WQ. Accurate van der Waals force field for gas adsorption in porous materials. Journal of Computational Chemistry. PMID 28558151 DOI: 10.1002/Jcc.24832  0.309
2017 Jiang L, Sun L, Yang D, Zhang J, Li YJ, Deng WQ. Niobium-doped (001) Dominated Anatase TiO2 Nanosheets as Photoelectrode for Efficient Dye-Sensitized Solar Cells. Acs Applied Materials & Interfaces. PMID 28117574 DOI: 10.1021/Acsami.6B14147  0.308
2017 Yang B, Chen J, Hong F, Mao X, Zheng K, Yang S, Li Y, Pullerits T, Deng W, Han K. Lead-Free, Air-Stable All-Inorganic Cesium Bismuth Halide Perovskite Nanocrystals Angewandte Chemie. 129: 12645-12649. DOI: 10.1002/Ange.201704739  0.31
2014 Xie Y, Wang TT, Yang RX, Huang NY, Zou K, Deng WQ. Efficient fixation of CO2 by a zinc-coordinated conjugated microporous polymer. Chemsuschem. 7: 2110-4. PMID 24889832 DOI: 10.1002/Cssc.201402162  0.301
2012 Fan W, Tan D, Deng WQ. Acene-modified triphenylamine dyes for dye-sensitized solar cells: a computational study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 2051-60. PMID 22447680 DOI: 10.1002/Cphc.201200064  0.325
2012 Lu R, Rao D, Lu Z, Qian J, Li F, Wu H, Wang Y, Xiao C, Deng K, Kan E, Deng W. Prominently Improved Hydrogen Purification and Dispersive Metal Binding for Hydrogen Storage by Substitutional Doping in Porous Graphene The Journal of Physical Chemistry C. 116: 21291-21296. DOI: 10.1021/Jp308195M  0.322
2011 Fan W, Tan D, Deng W. Theoretical investigation of triphenylamine dye/titanium dioxide interface for dye-sensitized solar cells. Physical Chemistry Chemical Physics : Pccp. 13: 16159-67. PMID 21837323 DOI: 10.1039/C1Cp21308C  0.314
2011 Song J, Amaladass P, Wen S, Pasunooti KK, Li A, Yu Y, Wang X, Deng W, Liu X. Aryl/hetero-arylethyne bridged dyes: the effect of planar π-bridge on the performance of dye-sensitized solar cells New J. Chem.. 35: 127-136. DOI: 10.1039/C0Nj00653J  0.309
2011 Wu HY, Fan X, Kuo JL, Deng WQ. DFT study of hydrogen storage by spillover on graphene with boron substitution Journal of Physical Chemistry C. 115: 9241-9249. DOI: 10.1021/Jp200038B  0.303
2011 Pasunooti KK, Song J, Chai H, Amaladass P, Deng W, Liu X. Synthesis, characterization and application of trans-D–B–A-porphyrin based dyes in dye-sensitized solar cells Journal of Photochemistry and Photobiology a: Chemistry. 218: 219-225. DOI: 10.1016/J.Jphotochem.2011.01.003  0.304
2010 Wen SH, Deng WQ, Han KL. Revealing quantitative structure-activity relationships of transport properties in acene and acene derivative organic materials. Physical Chemistry Chemical Physics : Pccp. 12: 9267-75. PMID 20614051 DOI: 10.1039/B923862J  0.304
2010 Li A, Lu RF, Wang Y, Wang X, Han KL, Deng WQ. Lithium-doped conjugated microporous polymers for reversible hydrogen storage. Angewandte Chemie (International Ed. in English). 49: 3330-3. PMID 20358565 DOI: 10.1002/Anie.200906936  0.381
2010 Wu HY, Fan XF, Kuo JL, Deng WQ. Carbon doped boron nitride cages as competitive candidates for hydrogen storage materials. Chemical Communications (Cambridge, England). 46: 883-5. PMID 20107638 DOI: 10.1039/B911503J  0.322
2010 Wang Y, Li A, Wang K, Guan C, Deng W, Li C, Wang X. Reversible hydrogen storage of multi-wall carbon nanotubes doped with atomically dispersed lithium Journal of Materials Chemistry. 20: 6490. DOI: 10.1039/C0Jm00609B  0.321
2010 Matsuda Y, Deng W, Goddard WA. Contact Resistance for “End-Contacted” Metal−Graphene and Metal−Nanotube Interfaces from Quantum Mechanics The Journal of Physical Chemistry C. 114: 17845-17850. DOI: 10.1021/Jp806437Y  0.407
2009 Wen SH, Li A, Song J, Deng WQ, Han KL, Goddard WA. First-principles investigation of anistropic hole mobilities in organic semiconductors. The Journal of Physical Chemistry. B. 113: 8813-9. PMID 19552453 DOI: 10.1021/Jp900512S  0.412
2009 Lu RF, Boëthius G, Wen SH, Su Y, Deng WQ. Improved organic hydrogen carriers with superior thermodynamic properties. Chemical Communications (Cambridge, England). 1751-3. PMID 19294284 DOI: 10.1039/B820053J  0.3
2009 Kim H, Deng WQ, Goddard WA, Jang SS, Davis ME, Yan Y. Sodium diffusion through aluminum-doped zeolite BEA system: Effect of water solvation Journal of Physical Chemistry C. 113: 819-826. DOI: 10.1021/Jp804873S  0.641
2009 WANG Y, DENG W, LIU X, WANG X. Electrochemical hydrogen storage properties of ball-milled multi-wall carbon nanotubes International Journal of Hydrogen Energy. 34: 1437-1443. DOI: 10.1016/J.Ijhydene.2008.11.085  0.308
2009 Chen J, Zhao D, Lei W, Sun X, Song J, Deng W. A highly effective method for synthesizing hybrid Pt–CdSe nanocomposite Applied Surface Science. 256: 1526-1529. DOI: 10.1016/J.Apsusc.2009.09.015  0.303
2008 Matsuda Y, Deng W, Goddard WA. Improving Contact Resistance at the Nanotube−Cu Electrode Interface Using Molecular Anchors The Journal of Physical Chemistry C. 112: 11042-11049. DOI: 10.1021/Jp8021776  0.416
2008 Wen S, Deng W, Han K. Endohedral BN Metallofullerene M@B36N36 Complex As Promising Hydrogen Storage Materials The Journal of Physical Chemistry C. 112: 12195-12200. DOI: 10.1021/Jp801893F  0.315
2007 Deng WQ, Matsuda Y, Goddard WA. Bifunctional anchors connecting carbon nanotubes to metal electrodes for improved nanoelectronics. Journal of the American Chemical Society. 129: 9834-5. PMID 17658880 DOI: 10.1021/Ja061443R  0.431
2007 Han SS, Deng WQ, Goddard WA. Improved designs of metal-organic frameworks for hydrogen storage. Angewandte Chemie (International Ed. in English). 46: 6289-92. PMID 17639517 DOI: 10.1002/Anie.200700303  0.454
2007 Ikeda T, Saha S, Aprahamian I, Leung KC, Williams A, Deng WQ, Flood AH, Goddard WA, Stoddart JF. Toward electrochemically controllable tristable three-station [2]catenanes. Chemistry, An Asian Journal. 2: 76-93. PMID 17441141 DOI: 10.1002/Asia.200600355  0.309
2007 Matsuda Y, Deng W, Goddard WA. Contact Resistance Properties between Nanotubes and Various Metals from Quantum Mechanics The Journal of Physical Chemistry C. 111: 11113-11116. DOI: 10.1021/Jp072794A  0.423
2005 Cheung S, Deng WQ, van Duin AC, Goddard WA. ReaxFF(MgH) reactive force field for magnesium hydride systems. The Journal of Physical Chemistry. A. 109: 851-9. PMID 16838956 DOI: 10.1021/Jp0460184  0.609
2005 Nielson KD, van Duin AC, Oxgaard J, Deng WQ, Goddard WA. Development of the ReaxFF reactive force field for describing transition metal catalyzed reactions, with application to the initial stages of the catalytic formation of carbon nanotubes. The Journal of Physical Chemistry. A. 109: 493-9. PMID 16833370 DOI: 10.1021/Jp046244D  0.62
2004 Deng WQ, Molinero V, Goddard WA. Fluorinated imidazoles as proton carriers for water-free fuel cell membranes Journal of the American Chemical Society. 126: 15644-15645. PMID 15571377 DOI: 10.1021/Ja046999Y  0.554
2004 Deng WQ, Muller RP, Goddard WA. Mechanism of the Stoddart-Heath bistable rotaxane molecular switch. Journal of the American Chemical Society. 126: 13562-3. PMID 15493882 DOI: 10.1021/Ja036498X  0.395
2004 Deng WQ, Xu X, Goddard WA. New alkali doped pillared carbon materials designed to achieve practical reversible hydrogen storage for transportation. Physical Review Letters. 92: 166103. PMID 15169245 DOI: 10.1103/Physrevlett.92.166103  0.435
2004 Flood AH, Ramirez RJA, Deng WQ, Muller RP, Goddard WA, Stoddart JF. Meccano on the nanoscale - A blueprint for making some of the world's tiniest machines Australian Journal of Chemistry. 57: 301-322. DOI: 10.1071/CH03307  0.343
2004 Deng W, Xu X, Goddard WA. A Two-Stage Mechanism of Bimetallic Catalyzed Growth of Single-Walled Carbon Nanotubes Nano Letters. 4: 2331-2335. DOI: 10.1021/Nl048663S  0.399
2004 Deng W, Goddard WA. Predictions of Hole Mobilities in Oligoacene Organic Semiconductors from Quantum Mechanical Calculations† The Journal of Physical Chemistry B. 108: 8614-8621. DOI: 10.1021/Jp0495848  0.429
2000 Che J, Çağın T, Deng W, Goddard WA. Thermal conductivity of diamond and related materials from molecular dynamics simulations The Journal of Chemical Physics. 113: 6888-6900. DOI: 10.1063/1.1310223  0.391
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