(ORCID: 0000-0001-5167-0731)

(Highly Cited Papers - top 1% in Field according to Web of Science are highlighted in red)

At Vanderbilt

 (* denotes the corresponding author)


376. Yang, J.; Wang, L.; Wan, J.; El Gabaly, F.; Fernandes Cauduro, A. L.; Mills, B. E.; Chen, J.-L.; Hsu, L.-C.; Lee, D.; Zhao, X.; Zheng, H.; Salmeron, M.; Wang, C.; Dong, Z.; Lin, H.; Somorjai, G. A.; Rosner, F.; Breunig, H.; Prendergast, D.; Jiang, D.-e.;* Singh, S.;* Su, J.** Atomically synergistic Zn-Cr catalyst for iso-stoichiometric co-conversion of ethane and CO2 to ethylene and CO. Nature Commun. 2024, 15 (1), 911. (doi)

375. Lei, M.; Li, B.; Liu, H.; Jiang, D.-e.* Dynamic Monkey Bar Mechanism of Superionic Li-ion Transport in LiTaCl6. Angew. Chem. Int. Ed. 2024, e202315628. (doi)

374. Liu, C.-Y.; Liu, T.-Y.; Guan, Z.-J.; Wang, S.; Dong, Y.-Y.; Hu, F.; Jiang, D.-e.;* Wang, Q.-M.* Dramatic Difference Between Cu20H8 and Cu20H9 Clusters in Catalysis. CCS Chemistry 0 (0), 1-10. (doi)

373. He, Y.; Li, Y.; Lei, M.; Polo-Garzon, F.; Perez-Aguilar, J.; Bare, S. R.; Formo, E.; Kim, H.; Daemen, L.; Cheng, Y.; Hong, K.; Chi, M.; Jiang, D.-e.; Wu, Z. Significant Roles of Surface Hydrides in Enhancing the Performance of Cu/BaTiO2.8H0.2 Catalyst for CO2 Hydrogenation to Methanol. Angew. Chem. Int. Ed. 2024, 63 (1), e202313389. (doi)


372. Qiu, L.; Fu, Y.; Yang, Z.; Johnson, A. C.; Do-Thanh, C.-L.; Thapaliya, B. P.; Mahurin, S. M.; He, L.-N.; Jiang, D.-e.; Dai, S. Surpassing the Performance of Phenolate-derived Ionic Liquids in CO2 Chemisorption by Harnessing the Robust Nature of Pyrazolonates. ChemSusChem 2023, e202301329. (doi)

371. Fung, V.; Hu, G.; Wu, Z.; Jiang, D.-e.* Hydrogen-mediated polarity compensation on the (110) surface terminations of ABO3 perovskites. Journal of Chemical Physics 2023, 159, 174706. (doi)

370. Song, H.; Jiang, D.-e.* First principles insights into stability of defected MXenes in water. Nanoscale 2023, 15, 16010-16015. (doi)

369. Fortunato, J.; Zydlewski, B. Z.; Lei, M.; Holzapfel, N. P.; Chagnot, M.; Mitchell, J. B.; Lu, H.-C.; Jiang, D.-e.; Milliron, D. J.; Augustyn, V. Dual-Band Electrochromism in Hydrous Tungsten Oxide. ACS Photonics 2023, 10, 3409–3418. (doi)

368. Sui, Y.; Zhuo, Z.; Lei, M.; Wang, L.; Yu, M.; Scida, A. M.; Sandstrom, S. K.; Stickle, W.; D. O'Larey, T.; Jiang, D.-e.*; Yang, W.*; Ji, X.* Li2MnO3: A Catalyst for A Liquid Cl2 Electrode in Low-Temperature Aqueous Batteries. Advanced Materials 2023, 35, 2302595. (doi)

367. Moitra, D.; Mokhtari-Nori, N.; Siniard, K. M.; Qiu, L.; Fan, J.; Dong, Z.; Hu, W.; Liu, H.; Jiang, D.-e.; Lin, H.; Hu, J.; Li, M.; Yang, Z.; Dai, S. High-performance CO2 Capture from Air by Harnessing the Power of CaO- and Superbase Ionic Liquid-Engineered Sorbents. ChemSusChem 2023, 16, e202300808. (doi)

366. Qiu, L.; Peng, L.; Moitra, D.; Liu, H.; Fu, Y.; Dong, Z.; Hu, W.; Lei, M.; Jiang, D.-e.; Lin, H.; Hu, J.; McGarry, K. A.; Popovs, I.; Li, M.; Ivanov, A. S.; Yang, Z.; Dai, S. Harnessing the Hybridization of a Metal-Organic Framework and Superbase-Derived Ionic Liquid for High-Performance Direct Air Capture of CO2. Small, 2023, 19, 2302708. (doi)

365. Tong, Y.; Liu, H.; Dai, S.; Jiang, D.-e.* Monolayer Fullerene Membranes for Hydrogen Separation. Nano Letters 2023, 23, 7470–7476. (doi)

364. Zhou, C.; Wang, D.; Lagunas, F.; Atterberry, B.; Lei, M.; Hu, H.; Zhou, Z.; Filatov, A. S.; Jiang, D.-e.; Rossini, A. J.; Klie, R. F.; Talapin, D. V.* Hybrid organic–inorganic two-dimensional metal carbide MXenes with amido- and imido-terminated surfaces. Nature Chemistry 2023, 15, 1722-1729. (doi)

363. Biiswas, S.; Hossian, S.; Kosaka, T.; Sakai, J.; Arima, D.; Niihori, Y.; Mitsui, M.; Jiang, D.-e.; Das, S.; Wang, S.*; Negishi, Y.* Nested Keplerian architecture of [Cu58H20(SPr)36(PPh3)8]2+ nanoclusters. Chem. Comm. 2023, 59, 9336-9339. (doi)

362. Dong, Z.; Hu, W.; Liu, H.; Yang, Z.; Moitra, D.; Jiang, D.-e.; Dai, S.; Hu, J. Z.; Wu, D.; Lin, H.* Solvent-Treated Zirconium-Based Nanoporous UiO-66 Metal–Organic Frameworks for Enhanced CO2 Capture. ACS Applied Nano Materials 2023, 6 (13), 12159-12167. (doi)

361. Liu, Z.; Tan, H.; Li, B.; Hu, Z.; Jiang, D.-e.; Yao, Q.; Wang, L.; Xie, J.* Ligand effect on switching the rate-determining step of water oxidation in atomically precise metal nanoclusters. Nature Communications 2023, 14, 3374. (doi)

360. Wang Romero, K.; Polo-Garzon, F.; Wu, Z.; Savara, A.; Jiang, D.-e.* Acetylene Semi-Hydrogenation on a Perovskite Oxyhydride Surface: Insights from First Principles and Microkinetic Modeling. ACS Catalysis 2023, 13, 9213-9221. (doi)

359. Reddy, T. D. N.; Ivanov, A. S.; Driscoll, D. M.; Jansone-Popova, S.; Jiang, D.-e.* Changes in nitrate binding with lanthanides in BLPhen complexes. Journal of Molecular Liquids 2023, 387, 122573. (doi)

358. Liao, C.; Zhu, M.*; Jiang, D.-e.*; Li, X.* Manifestation of the interplay between spin–orbit and Jahn–Teller effects in Au25 superatom UV-Vis fingerprint spectra. Chemical Science 2023, 14, 4666-4671. (doi)

357. Yan, K.; Kwon, H.; Huddleston, M.; Jiang, D.-e.*; Sun, Y.* Bromonium-Mediated Electrochemical Synthesis of 3-Pyridinol from Biomass-Derived Furfurylamine. J. Phys. Chem. C 2023, 127, 10107-10113. (doi)

356. Li, H.; Xiong, C.; Fei, M.; Ma, L.; Zhang, H.; Yan, X.; Tieu, P.; Yuan, Y.; Zhang, Y.; Nyakuchena, J.; Huang, J.; Pan, X.; Waegele, M. M.; Jiang, D.-e.*; Wang, D.* Selective Formation of Acetic Acid and Methanol by Direct Methane Oxidation Using Rhodium Single-Atom Catalysts. Journal of the American Chemical Society 2023, 145, 11415-11419. (doi)

355. Suo, X.; Fu, Y.; Fan, J.; Do-Thanh, C.-L.; Jiang, D.-e.; Mahurin, S. M.; Yang, Z.; Dai, S. Expeditious Coordination-Driven Construction of Hierarchically Nanoporous Barium Salts. CCS Chemistry 2023, 5, 1517-1525. (doi)

354. Wu, T.; Jiang, D.-e.* Computational studies of MXenes. MRS Bulletin 2023, 48, 253–260. (doi)

353. Lounasvuori, M.; Sun, Y.; Mathis, T. S.; Puskar, L.; Schade, U.; Jiang, D.-E.; Gogotsi, Y.; Petit, T.* Vibrational signature of hydrated protons confined in MXene interlayers. Nature Communications 2023, 14, 1322. (doi)

352. Mokhtari-Nori, N.; Luo, H.; Paul, R.; Vautard, F.; Fu, Y.; Fan, J.; Jiang, D.-e.; Yang, Z.; Dai, S. Enhanced Carbon Capture Behavior of Carbon Fibers via Ionic Liquid Modification. ChemNanoMat 2023, 9, e202200480. (doi)

351. Sui, Y.; Lei, M.; Yu, M.; Scida, A.; Sandstrom, S. K.; Stickle, W.; O’Larey, T. D.; Jiang, D.-e.*; Ji, X.* Reversible Cl2/Cl– Redox for Low-Temperature Aqueous Batteries. ACS Energy Letters 2023, 988-994.. (doi)

350. Suo, X.; Zhang, F.; Yang, Z.; Wang, L.; Lei, M.; Gaugler, J. A.; Li, M.; Fan, J.; Thapaliya, B. P.; Popovs, I.; Gallington, L. C.; Jiang, D. E.; Liu, Z.; Dai, S. Electrochemical CO2-to-ethylene conversion on metal-free covalent quinazoline network-derived electrodes. Chem Catalysis 2023, 3, 100506. (doi)

349. Li, G.; Han, G.; Wang, L.; Cui, X.; Moehring, N. K.; Kidambi, P. R.; Jiang, D.-e.*; Sun, Y.* Dual hydrogen production from electrocatalytic water reduction coupled with formaldehyde oxidation via a copper-silver electrocatalyst. Nature Communications 2023, 14 (1), 525. (doi)

348. Liu, T.; Ivanov, A. S.; Popovs, I.; Jansone-Popova, S.; Jiang, D.-e. N-oxide ligands for selective separations of lanthanides: insights from computation. RSC Adv. 2023, 13, 764-769. (doi)


347. Driscoll, D. M.; Liu, H.; Reinhart, B.; Popovs, I.; Bocharova, V.; Jansone-Popova, S.; Jiang, D.-e.; Ivanov, A. S.* Noncoordinating Secondary Sphere Ion Modulates Supramolecular Clustering of Lanthanides. J. Phys. Chem. Lett. 2022, 13, 12076-12081. (doi)

346. Suo, X.; Fu, Y.; Do-Thanh, C.-L.; Qiu, L.-Q.; Jiang, D.-e.; Mahurin, S. M.; Yang, Z.*; Dai, S.* CO2 Chemisorption Behavior in Conjugated Carbanion-Derived Ionic Liquids via Carboxylic Acid Formation. Journal of the American Chemical Society 2022, 144, 21658–21663. (doi)

345. Chen, H.; Jiang, D.-e.; Yang, Z.*; Dai, S.* Engineering Nanostructured Interfaces of Hexagonal Boron Nitride-Based Materials for Enhanced Catalysis. Accounts of Chemical Research 2022, 56, 52-65. (doi)

344. Tran, T.; Fu, Y.; Jiang, D.-e.*; Lin, H.* Simulation and Experiment of CO2 Philicity and Separation in Carbonate-Rich Polymers. Macromolecules 2022, 55, 9860–9867. (doi)

343. Kwon, H.; Jiang, D. E.* Tuning Metal–Dihydrogen Interaction in Metal–Organic Frameworks for Hydrogen Storage. J. Phys. Chem. Lett. 2022, 13, 9129-9133. (doi)

342. Li, B.; Dai, S.; Jiang, D.E.* First principles molecular dynamics simulations of UCln–MgCl2 (n=3, 4) molten saltsPhys. Chem. Chem. Phys. 2022, 24, 24281-24289. (doi)

341. Fu, Y.; Suo, X.; Yang, Z.; Mahurin, S.M.; Dai, S.; Jiang, D.E.* Computational Insights into Malononitrile-based Carbanions for CO2 Capture. J. Phys. Chem. B, 2022, 126, 6979–6984. (doi)



340. Ma, X.; Sun, F.; Qin, L.; Liu, Y.; Kang, X.; Wang, L.; Jiang, D.-e.; Tang, Q.*; Tang, Z.* Electrochemical CO2 reduction catalyzed by atomically precise alkynyl-protected Au7Ag8, Ag9Cu6, and Au2Ag8Cu5 nanoclusters: probing the effect of multi-metal core on selectivity. Chemical Science 2022, 13, 10149-10158 . (doi)

339. Sun, Y.; Wu, T.; Bao, Z.; Moon, J.; Huang, Z.; Chen, Z.; Chen, H.; Li, M.; Yang, Z.; Chi, M.;  Toops, T.J.; Wu, Z.; Jiang, D.E.; Liu, J.; Dai, S.* Defect Engineering of Ceria Nanocrystals for Enhanced Catalysis via a High-Entropy Oxide Strategy. ACS Central Science 2022, 8, 1081-1090. (doi)

338. Sun, F.; Tang, Q.*; Jiang, D.-e.* Theoretical Advances in Understanding and Designing the Active Sites for Hydrogen Evolution Reaction. ACS Catalysis 2022, 12 (14), 8404-8433.(doi)

337. Li, Y.; Song, Y.; Zhang, X.; Liu, T.; Xu, T.; Wang, H.; Jiang, D.-e.; Jin, R.* Atomically Precise Au42 Nanorods with Longitudinal Excitons for an Intense Photothermal Effect. J. Am. Chem. Soc. 2022, 144 (27), 12381-12389. (doi)

336. Liu, Y.; Xu, J.; Jiang, D.-e.; Fang, X.; Wang, X.; Xu, X.* Uncovering the Nature of Band Gap Engineering of Adsorption Energy by Elucidating an Adsorbate Bonding Mechanism on Two-Dimensional TiO2(110). J. Phys. Chem. C 2022, 126, 10677-10685. (doi)

335. Liu, T.; Johnson, K. R.; Jansone-Popova, S.; Jiang, D.-e.* Advancing Rare-Earth Separation by Machine Learning. JACS Au 2022, 2, 1428-1434. (doi)

334. Zachman, M. J.; Fung, V.; Polo-Garzon, F.; Cao, S.; Moon, J.; Huang, Z.; Jiang, D.-e.; Wu, Z.; Chi, M.* Measuring and directing charge transfer in heterogenous catalysts. Nature Commun. 2022, 13, 3253. (doi)

333. Reddy, T. D. N.; Ivanov, A. S.; Driscoll, D. M.; Jansone-Popova, S.; Jiang, D.-e.* Atomistic Insights into Structure and Dynamics of Neodymium(III) Complexation with a Bis-lactam Phenanthroline Ligand in the Organic Phase. ACS Omega 2022, 2022, 7, 21317–21324. (doi)

332. Wu, T.; Kent, P.R.C.; Gogotsi, Y.; Jiang, D. E.* How Water Attacks MXene. Chem. Mater., 2022, 2022, 34, 4975–4982. (doi)

331. Chen, H.; Xiong, C.; Moon, J.; Ivanov, A. S.; Lin, W.; Wang, T.; Fu, J.; Jiang, D.-e.; Wu, Z.; Yang, Z.; Dai, S. Defect-Regulated Frustrated-Lewis-Pair Behavior of Boron Nitride in Ambient Pressure Hydrogen Activation. J. Am. Chem. Soc., 2022, 2022, 144, 10688–10693 (doi)

330. Li, B.; Dai, S.; Jiang, D. E.* Adding MgCl2 to Molten NaCl-UCln (n=3, 4): Insights from First Principles Molecular Dynamics. ChemPhysChem, 2022, 23, e202200078. (doi)

329. Liu, C.-Y.; Yuan, S.-F.; Wang, S.; Guan, Z.-J.; Jiang, D. E.; Wang, Q.-M.* Structural Transformation and Catalytic Hydrogenation Activity of Amidinate-Protected Copper Hydride Clusters. Nature Comm., 2022, 13, 2082. (doi)

328. Suo, X.; Yang, Z.; Fu, Y.; Do-Thanh, C.-L.; Maltsev, D.; Luo, H.; Mahurin, S. M.; Jiang, D. E.; Xing, H.; Dai, S. New-Generation Carbon-Capture Ionic Liquids Regulated by Metal-Ion Coordination. ChemSusChem 2022, 15, e202102136.(doi)

327. Chen, B.; Xu, Y.; Xiong, C.; Rickard, S.; Boscoboinik, J.; Jiang, D. E.*; Kidder, M.*; Savara, A.* Mechanism for Acetone and Crotonaldehyde Production during Steam Reforming of Ethanol over  La0.7Sr0.3MnO3-x(100): Perovskite: Evidence for a Shared C4 Aldol-Addition IntermediateACS Catal. , 2022, 12, 4358-4374. (doi)

326. Gao, Z. H.; Wei, K.; Wu, T.; Dong, J.; Jiang, D. E.*; Sun, S.*; Wang, L.-S.* A Heteroleptic Gold Hydride Nanocluster for Efficient and Selective Electrocatalytic Reduction of CO2 to CO. J. Am. Chem. Soc., 2022, 144, 5258–5262. (doi)

325. Xiong, C.; Dai, S.; Wu, Z.; Jiang, D.E.* Single Atoms Anchored in Hexagonal Boron Nitride for Propane Dehydrogenation from First Principles. ChemCatChem, 2022, 14,  e2022001. (doiFront Cover)

324. Fu, Y.; Yang, Z.; Mahurin, S.M.; Dai, S.; Jiang, D.E.* Ionic Liquids for Carbon Capture. MRS Bulletin, 2022, 47, 395-404. (doi)

323. Xie, H.; Xie, x.; Hu, G.*; Prabhakaran, V.; Saha, S.; Gonzalez-Lopez, L.; Phakatkar, A.; Hong, M.; Wu, M.; Shahbazian-Yassar, R.; Ramani, V.; Al-Sheikhly, M. I.; Jiang, D. E.; Shao, Y.*; Hu, L.* Tantalum/Titanium Oxide Nanoparticles as Radical Scavengers for Durable Platinum-Group-Metal Free Oxygen Reduction Catalysts. Nature Energy, 2022, 7, 281-289. (doi)

322. Tang, Q.; Li, F.; Jiang, D.E.* Superatomic Au25(SC2H5)18 Nanocluster under Pressure. ACS Nanoscience Au, 2022, 2, 40-48. (doiChemRxiv)

321. Wang, K.: Wu, Z.; Jiang, D.E.* “Ammonia synthesis on BaTiO2.5H0.5: Computational insights into role of hydrides”, Phys. Chem. Chem. Phys., 2022, 24, 1496-1502. (doi)

320. Shan, Y.; He, Y.; Gu, Y.; Sun, Y.; Yang, N.; Jiang, H.*; Wang, F.; Li, C.; Jiang, D.-e.*; Liu, H.; Zhu, X.*; Dai, S. Sodium storage in triazine-based molecular organic electrodes: The importance of hydroxyl substituents. Chem. Eng. J. 2022, 430, 133055. (doi)


319. Xu, L.; Jiang, D.E.* “Proton dynamics in water confined at the interface of the graphene-MXene heterostructure”, J. Chem. Phys., 2021, 155, 234707. (doiarXiv)

318. Tang, Y.; Fung, V.; Zhang, X.; Li, Y.; Nguyen, L.; Sakata, T.; Higashi, K.; Jiang, D.E.*; Tao, F.F.*, Single-Atom High-Temperature Catalysis on a Rh1O5 Cluster for Production of Syngas from Methane. J. Am. Chem. Soc. 2021, 143, 16566–16579. (doi)

317. Wang, S.; Liu, T.; Jiang, D. E.* Locating Hydrides in Ligand-Protected Copper Nanoclusters by Deep Learning. ACS Applied Materials & Interfaces 2021, 13, 53468–53474. (invited as part of Forum on "Artificial Intelligence/Machine Learning for Design and Development of Applied Materials”) (doi)

316. Yan, Y.; Liu, C.; Yang, Y.; Hu, G.; Tiwari, V.; Jiang, D.-e.; Peng, W.; Jha, A.; Duan, H.-G.; Tellkamp, F.; Ding, Y.; Shi, W.; Yuan, S.; Miller, D.; Ma, W.; Zhao, J. Fundamental Flaw in the Current Construction of the TiO2 Electron Transport Layer of Perovskite Solar Cells and Its Elimination. ACS Applied Materials & Interfaces 2021, 13, 39371–39378. (doi)

315. Wang, X.; Mathis, T. S.; Sun, Y.; Tsai, W.-Y.; Shpigel, N.; Shao, H.; Zhang, D.; Hantanasirisakul, K.; Malchick, F.; Balke, N.; Jiang, D. E.; Simon, P.; Gogotsi, Y. Titanium Carbide MXene Shows an Electrochemical Anomaly in Water-in-Salt Electrolytes. ACS Nano, 2021, 15, 15274–15284. (doichemRxiv)

314. Singh, M.; Fu, Y.; Popovs, I.; Jansone-Popova, S.; Dai, S.; Jiang, D. E.* Molecular Dynamics Simulations of Complexation of Am(III) by a Preorganized Dicationic Ligand in an Ionic Liquid, J. Phys. Chem. B, 2021, 125, 8532–853. (doi)

313. Liu, T.; Jiang, D. E.* Understanding the interaction between carboxylates and coinage metals from first principles, J. Chem. Phys., 2021,155, 034301. (doi)

312. Boyd, S.; Ganeshan, K.; Tsai, W. Y.; Wu, T.; Saeed, S.; Jiang, D. E.; Balke, N.; van Duin, A.C.T.; Augustyn, V.* Capacitive Ion Intercalation into Birnessite: a Multi-modal Characterization and Computation Study on the Effects of Interlayer Confinement and Hydration, Nature Mater., 2021, 20, 1689–1694. (doi)

311. Suo, X.; Yang, Z.; Fu, Y.; Do-Thanh, C.-L.; Chen, H.; Luo, H.; Jiang, D.-e.; Mahurin, S. M.; Xing, H.; Dai, S.* CO2 chemisorption behavior of coordination-derived phenolate sorbents. ChemSusChem, 2021, 14, 2854-2859. (doi)

310. Thapaliya, B.; Puskar, N.; Slaymaker, S.; Feider, N.; Do-Thanh, C.-L.; Schott, J.; Jiang, D. E.; Teague, C.; Mahurin, S. M.*; Dai, S. Synthesis and Characterization of Macrocyclic Ionic Liquids for CO2 Separation. Ind. & Eng. Chem. Res., 2021, 60, 8218–8226. (doi)

309. Xu, L.; Wu, T.; Kent, P. R. C.; Jiang, D. E.* Interfacial charge transfer and interaction in the MXene/TiO2 heterostructures. Phys. Rev. Mater., 2021, 5, 054007. (doiarXiv)

308. Sun, Y.; Zhan, C.; Kent, P. R. C.; Jiang, D. E.* Optimal Linear Water Density for Proton Transport in Tunnel Oxides. J. Phys. Chem. C, 2021, 125, 11508-11512. (doi)

307. Yang, Z.; Liu, T.; Wang, S.; Chen, H.; Suo, X.; Wang, T.; Thapaliya, B. P.; Jiang, D.-e.; Popovs, I.; Dai, S. Fabrication of Ionic Covalent Triazine Framework-Linked Membranes via a Facile Sol–Gel Approach. Chem. Mater. 2021, 33, 3386-3393. (doi)

306. Xu, X.*; Liu, L.; Tong, Y.; Fang, X.; Xu, J.; Jiang, D.-e.; Wang, X.* Facile Cr3+-Doping Strategy Dramatically Promoting Ru/CeO2 for Low-Temperature CO2 Methanation: Unraveling the Roles of Surface Oxygen Vacancies and Hydroxyl Groups. ACS Catal., 2021, 11, 5762-5775. (doi)

305. Feider, N. O.; Mahurin, S. M.; Do-Thianh, C.L.; Dai, S.; Jiang, D.-e.* Molecular dynamics simulations of a dicationic ionic liquid for CO2 capture, J. Mol. Liquids, 2021, 335, 116163. (doi)

304. Wang, S.; Mahurin, S. M.; Dai, S.; Jiang, D.-e.* Design of Graphene/Ionic-liquid Composites for Carbon Capture, ACS Applied Materials & Interfaces, 2021, 13, 17511–17516. (doi)

303. Cao, Y.; Liu, T.; Chen, T.; Zhang, B.; Jiang, D. E.; Xie, J. P.* Revealing the etching process of water-soluble Au25 nanoclusters at the molecular level by real-time ESI mass spectrometry. Nature Comm., 2021, 12, 3213. (doi)

302. Chen, H.; Fan, J.; Fu, J.; Do-Thianh, C.L.; Suo, X.; Wang, T.; Popovs, I.; Jiang, D. E.; Yuan, Y.; Yang, Z.* ; Dai, S.* Benzene Ring Knitting Achieved by Ambient Temperature Dehalogenation via Mechanochemical Ullmann-Type Reductive Coupling, Adv. Mater., 2021, 33, 2008685. (doi)

301. Wang, S.; Wu, Z.; Dai, S.; Jiang, D.-e.* Deep Learning Accelerated Determination of Hydride Locations in Metal Nanoclusters, Angew. Chem. Int. Ed., 2021, 60, 12289-12292. (doi)

300. Xu, X.; Wang, X.*; Jiang, D.-e.* Band Gap as a Novel Descriptor for the Reactivity of 2D Titanium Dioxide and its Supported Pt Single Atom for Methane Activation. J. Phys. Chem. Lett., 2021, 12, 2484-2488. (doi)

299 Liu, X.; Li, B.; Han, G.; Liu, X.; Cao, Z.*;  Jiang, D.-e.*; Sun, Y.* Electrocatalytic synthesis of heterocycles from biomass-derived furfuryl alcohols. Nature Commn. 2021, 12, 1868. (doi)

298. Polo-Garzon, F.*; Blum, T. F.; Bao, Z.; Wang, K.; Fung, V.; Huang, Z.; Bickel, E.; Jiang, D.-e.; Chi, M.; Wu, Z.* In Situ Strong Metal–Support Interaction (SMSI) Affects Catalytic Alcohol Conversion. ACS Catalysis 2021, 11, 1938-1945. (doi)

297. He, X.; Walter, M.*; Jiang, D.-e.* Understanding Superatomic Ag Nanohydrides, Small, 2021, 17, 2004808. (doi)

296. Wang, R.; Sun, Y.; Brady, A.; Fleischmann, S.; Eldred, T.; Gao, W.; Wang, H.W.; Jiang, D. E.; Augustyn, V.* Fast Proton Insertion in Layered H2W2O7 via Selective Etching of an Aurivillius Phase. Advanced Energy Materials, 2021, 11, 2003335. (doi)


295. Ganeshan, K.; Shin, Y.K.;Osti, N.; Sun, Y.; Prenger, K.;Naguib, M.;, Tyagi, M.; Mamontov, E., Jiang, D.-e.; van Duin, A.C.T.* Structure and dynamics of bilayer water confined between 2D-TiO2 and Ti3C2(O,OH)2 MXene heterostructures. ACS Applied Materials & Interfaces, 2020, 12, 52, 58378–58389. (doi)

294. Li, R.*; Zhao, P.; Qin, X.; Li, H.; Qu, K.; Jiang, D.-e. First-principles study of heterostructures of MXene and nitrogen-doped graphene as anode materials for Li-ion batteries. Surfaces and Interfaces 2020, 21, 100788. (doi)

293. Chen, B.; Xiong, C.; Jiang, D. E.; Savara, A.* “Ethanol Conversion over La0.7Sr0.3MnO3-x(100): Autocatalysis, Adjacent O-vacancies, Disproportionation, and Dehydrogenation”, ACS Catal. 2020, 10, 12920–1293. (doi)

292. Liu, K.*; Gao, X.-M.; Liu, T.; Hu, M.-L.*; Jiang, D.-e.* All-Carboxylate-Protected Superatomic Silver Nanocluster with an Unprecedented Rhombohedral Ag8 Core. J. Am. Chem. Soc., 2020, 142, 16905–16909. (doi)

291. Cao, Y.; Fung, V.; Yao, Q.; Chen, T.; Zang, S.; Jiang, D. E.*; Xie, J. P.* Control of Single-Ligand Chemistry on Thiolated Au25 Nanoclusters. Nature Comm., 2020, 11, 5498. (doi)

290. Fung, V.; Hu, G.; Wu, Z.; Jiang, D.E.* Descriptors for Hydrogen Evolution on Single Atom Catalysts in Nitrogen-Doped Graphene. J. Phys. Chem. C, 2020, 24, 19571–19578; part of Machine Learning in Physical Chemistry Virtual Special Issue. (doi)

289. Chen, H.; Yang, S. Z.; Yang, Z.;* Lin, W.; Xu, H.; Wan, Q.; Suo, X.; Wang, T.; Jiang, D. E.; Fu, J.*; Dai, S.* Sinter-resistant Nanoparticle Catalysts Achieved by 2D Boron Nitride-Based Strong Metal-Support Interactions: A New Twist on an Old Story. ACS Central Sci., 2020, 6, 1617-1627. (doi; highlighted in Science, 02 Oct. 2020 issue, pp. 71-72).

288. Fung, V.; Hu, G.; Wu, Z.; Jiang, D.E.* Hydrogen in Nanocatalysis. J. Phys. Chem. Lett., 2020, 11, 7049–7057. (doi)

287. Wang, K.; Fung, V.; Wu, Z.; Jiang, D.E.* Stable Surface Terminations of a Perovskite Oxyhydride from First Principles. J. Phys. Chem. C, 2020, 124, 18557–18563; part of Emily A. Carter Festschrift Virtual Special Issue. (doi)

286. Wu, P.; Tan, S.; Moon, J.; Yan, Z.; Fung, V.; Li, N.; Yang, S.-Z.; Cheng, Y.; Abney, C. W.; Wu, Z.; Savara, A.; Momen, A. M.; Jiang, D. E.; Su, D.; Li, H.; Zhu, W.*; Dai, S.*; Zhu, H.* Harnessing strong metal–support interactions via a reverse route. Nature Comm. 2020, 11, 3042. (doi)

285. Chevrier, D. M.; Conn, B. E.; Li, B.; Jiang, D.-E.; Bigioni, T. P.; Chatt, A.; Zhang, P.* Interactions between Ultrastable Na4Ag44(SR)30 Nanoclusters and Coordinating Solvents: Uncovering the Atomic-Scale Mechanism. ACS Nano, 2020, 14, 8433–8441. (doi)

284. Fleischmann, S.; Mitchell, J.; Wang, R.; Zhan, C.; Mamontov, E.; Jiang, D. E.; Presser, V.; Augustyn, V.* Pseudocapacitance: From Fundamental Understanding to High Power Energy Storage Materials. Chem. Rev., 2020, 120, 6738–6782. (doi)

283. Wang, S.; Li, Y.; Dai, S.; Jiang, D. E.* Prediction by Convolutional Neural Networks of CO2/N2 Selectivity in Porous Carbons from N2 Adsorption Isotherm at 77 K.  Angew. Chem. Int. Ed., 2020, 59, 19645-19648. (doi)

282. Kobayashi, T.; Sun, Y.; Prenger, K. E.; Jiang, D.-E.; Naguib, M.; Pruski, M.*, On the Nature of Terminating Hydroxyl Groups and Intercalating Water in Ti3C2Tx MXenes: a Study by 1H Solid-State NMR and DFT Calculations. J. Phys. Chem. C, 2020, 124, 13649–13655. (doi)

281. Yang, Z.; Chen, H.; Wang, S.; Guo, W.; Wang, T.; Suo, X.; Jiang, D. E.; Zhu, X.; Popovs, I.; Dai, S.* Transformation Strategy for Highly Crystalline Covalent Triazine Frameworks: From Staggered AB to Eclipsed AA Stacking. J. Am. Chem. Soc., 2020, 142, 6856-6860. (doi)

280. Wang, X.; Salari, M.; Jiang, D. E.; Varela, J. C.; Anasori, B.; Wesolowski, D. J.; Grinstaff, M. W.; Gogotsi, Y.* “Electrode Material-Ionic Liquid Coupling for Electrochemical Energy Storage”, Nature Rev. Materials, 2020, 5, 787-808 (doi)

279. Yang, H.; Chen, X.; Hu, G.; Chen, W.-T.; Bradley, S.; Zhang, W.; Verma, G.; Nann, T.; Jiang, D. E.; Kruger, P.; Wang, X.; Tian, H.; Waterhouse, G.; Telfer, S.; Ma, S.* "Highly Efficient Electrocatalytic Hydrogen Evolution Promoted by O–Mo–C Interfaces of Ultrafine β-Mo2C Nanostructures" Chem. Sci., 2020, 11, 3523-3530. (dpi)

278. Guo, W.; Mahurin, S. M.;* Wang, S.; Meyer, H. M.; Luo, H. M.; Hu, X.; Jiang, D. E.*; Dai, S.* Ion-gated carbon molecular sieve gas separation membranes, J. Membrane Sci., 2020, 604, 118013. (doi)

277. Bao, Z.; Fung, V.; Polo-Garzon, F.; Hood, Z. D.; Cao, S.; Chi, M.; Bai, L.; Jiang, D. E.; Wu, Z.* The Interplay Between Surface Facet and Reconstruction on Isopropanol Conversion over SrTiO3 Nanocrystals, J. Catal., 2020, 384, 49-60. (doi)

276. Jie, K.; Zhou, Y.; Sun, Q.; Li, B.; Zhao, R.; Jiang, D. E.; Guo, W.; Chen, H.; Yang, Z.; Huang, F.; Dai, S.*, Mechanochemical Synthesis of Pillar[5]quinone Derived Multi-Microporous Organic Polymers for Radioactive Organic Iodide Capture and Storage", Nature Comm., 2020, 11, 1086. (doi)

275. Wan, Q.; Fung, V.; Lin, S.; Wu, Z.; Jiang, D. E.* Perovskite-supported Pt single atom for methane activation. J. Mater. Chem. A, 2020, 8, 4362 - 4368. (doi)

274. Xu, L.; Jiang, D. E.*, Understanding hydrogen in perovskites from first principles. Comput. Mater. Sci. 2020, 174, 109461. (doi)

273. Yang, Z.; Guo, W.; Mahurin, S. M.; Wang, S.; Chen, H.; Meyer, H. M.; Jiang, D.E.; Liu, G.; Jin, W.; Popovs, I.*; Dai, S.* Surpassing Robeson Upper Limit for CO2/N2 Separation with Fluorinated Carbon Molecular Sieve Membranes. Chem, 2020, 6, 631-645. (doi)

272. Sun, Y.; Zhan, C.; Kent, P. R. C.; Naguib, M.; Gogotsi, Y.; Jiang, D. E.*, Proton Redox and Transport in MXene-Confined Water. ACS Applied Materials & Interfaces, 2020, 12, 763-770. (doi)

271. Jie, K.; Onishi, N.; Scott, J. A.; Popovs, I.; Jiang, D. E.; Mahurin, S.; Dai, S.*, Transforming Porous Organic Cages into Porous Ionic Liquids via a Supramolecular Complexation Strategy. Angew. Chem. Int. Ed., 2020, 59, 2268-2272. (doi)

270. Li, B.; Dai, S.; Jiang, D. E.* “Molecular dynamics simulations of structural and transport properties of molten NaCl-UCl3 using the polarizable-ion model”, J. Mol. Liquids, 2020, 299, 112184. (doi)

269. Fleischmann, S.; Sun, Y.; Osti, N. C.; Wang, R.; Mamontov, E.; Jiang, D. E.; Augustyn, V.* Interlayer separation in hydrogen titanates enables electrochemical proton intercalation. Journal of Materials Chemistry A, 2020, 8, 412-421. (doi)


268. Lee, K. H.; Vuong, V. Q.; Fung, V.; Jiang, D.-e.; Irle, S.*, Density-Functional Tight-Binding for Platinum Clusters and Bulk: Electronic vs Repulsive Parameters. MRS Advances 2019, 4, 1821-1832. (doi)

267. Mitchell, J. B.; Geise, N.; Paterson, A.; Osti, N. C.; Sun, Y.; Fleischmann, S.; Zhang, R.; Madsen, L. A.; Toney, M. F.; Jiang, D. E.; Kolesnikov, A. I.; Mamontov, E.; Augustyn, V.* Confined Interlayer Water Promotes Structural Stability for High-Rate Electrochemical Proton Intercalation in Tungsten Oxide Hydrates. ACS Energy Lett. 2019, 4, 2805-2812. (doi)

266. Wang, S.; Zhang, Z.; Dai, S.; Jiang, D. E.* Insights into CO2/N2 Selectivity in Porous Carbons from Deep Learning. ACS Mater. Lett. 2019, 1, 558-563. (doi)

265. Zheng, K.; Fung, V.; Yuan, X.; Jiang, D. E.; Xie, J. P.* "Real-time Monitoring of the Dynamic Intra-cluster Diffusion of Single Gold Atoms into Silver Nanoclusters", J. Am. Chem. Soc., 2019, 141, 18977-18983. (doi)

264. Tian, C.; Zhang, H.; Zhu, X.; Lin, B.; Liu, X.; Chen, H.; Zhang, Y.; Mullins, D. R.; Abney, C. W.; Shakouri, M.; Chernikov, R.; Hu, Y.; Polo-Garzon, F.; Wu, Z.; Fung, V.; Jiang, D.-e.; Liu, X.; Chi, M.; Liu, J.; Dai, S.*, A New Trick for an Old Support: Stabilizing Gold Single Atoms on LaFeO3 Perovskite. Applied Catalysis B 2020, 261, 118178. (doi)

263. Yang, Z.; Chen, H.; Li, B.; Guo, W.; Jie, K.; Sun, Y.; Jiang, D.E.; Popovs, I.; Dai, S.*, Topotactically From Pyrylium to Phosphabenzene-Functionalized Porous Organic Polymers: Efficient Ligands in CO2 Conversion. Angew. Chem. Int. Ed. 2019, 58, 13763 –13767. (doi)

262. Fung, V.; Hu, G.; Tao, F.; Jiang, D. E.* “Methane chemisorption on oxide-supported Pt single atom”, ChemPhysChem, 2019, 20, 2217-2220. (doi)

261. Wang, S.; Dai, S.; Jiang, D. E.* “Entropic selectivity in air separation via a bilayer nanoporous graphene membrane”, Phys. Chem. Chem. Phys., 2019, 21, 16310-16315. (doi)

260. Yang, Z.; Wang, S.; Zhang, Z.; Guo, W.; Jie, K.; Hashim, M. I.; Miljanic, O. Š.; Jiang, D. E.; Popovs, I.; Dai, S.*, Influence of Fluorination on CO2 Adsorption in Materials Derived from Fluorinated Covalent Triazine Framework Precursors. Journal of Materials Chemistry A 2019, 7, 17277-17282. (doi)

259. Liu, J.; Zhang, S.; Jiang, D. E.; Doherty, C. M.; Hill, A. J.; Cheng, C.; Park, H. B.; Lin, H.* “Highly Polar but Amorphous Polymers with Robust Membrane CO2/N2 Separation Performance”, Joule, 2019, 3, 1881-1894. (doi)

258. Dong, H.*; Liu, C.; Li, Y.*; Jiang, D. E.* “Computational Screening of M/Cu Core/Shell Nanoparticles and Their Applications for Electro-Chemical Reduction of CO2 and CO”, Nanoscale, 2019,11, 11351-11359. (doi)

257. Gao, Y.; Huang, R.; Wang, J.; Wu, Z.; Jiang, D. E.* “Effect of Hydrogen-Induced Metallization on Chemisorption”, J. Phys. Chem. C, 2019, 123, 15171-15175. (doi)

256. Huang, R.; Fung, V.; Wu, Z.; Jiang, D. E.* “Understanding the conversion of ethanol to propene on In2O3 from first principles”, Catal. Today, 2020, 350, 19-24. (doi)

255. Tang, Q.*; Jiang, D. E.* “Phosphorene‐Supported Transition‐Metal Dimer for Effective N2 Electroreduction”, ChemPhysChem, 2019, 19, 3141-3146. (doi; Very Important Paper).

254. Yang, D.*; Zhang, S.; Jiang, D. E.* “Efficient Absorption of SO2 by Deep Eutectic Solvents Formed by Biobased Aprotic Organic Compound Succinonitrile and 1-Ethyl-3-methylimidazolium Chloride”, ACS Sustainable Chem. Eng., 2019, 7, 9086-9091. (doi)

253. Zhan, C.; Sun, W.; Xie, Y.; Jiang, D. E.; Kent, P. R. C.* “Computational Discovery and Design of MXenes for Energy Applications: Status, Successes & Opportunities”, ACS Applied Materials & Interfaces, 2019, 11, 24885-24905. (invited review; doi)

252. Polo-Garzon, F.; Fung, V.; Nguyen, L.; Tang, Y.; Tao, F.; Cheng, Y.; Daemen, L. L.; Ramirez-Cuesta, A. J.; Foo, G. S.; Zhu, M.; Wachs, I. E.; Jiang, D. E.; Wu, Z.* Elucidation of the Reaction Mechanism for High-Temperature Water-Gas Shift over an Industrial-type Copper-Chromium-Iron Oxide Catalyst, J. Am. Chem. Soc., 2019, 141, 7990–7999. (doi)

251. Zhou, M.; Higaki, T.; Hu, G.; Sfeir, M. Y.; Chen, Y.; Jiang, D. E.*; Jin, R.* “Three-orders-of-magnitude variation of carrier lifetimes with crystal phase of gold nanoclusters”, Science, 2019, 364, 279-282 (doi).

250. Li, B.; Dai, S.; Jiang, D. E.* “First Principles Molecular Dynamics Simulations of UCln–NaCl (n=3, 4) Molten Salts”, ACS Applied Energy Materials, 2019, 2, 2122–2128. (doi)

249. Li, R.; Sun, W.; Kent, P. R. C.; Jiang, D. E.* " Interfacial and electronic properties of heterostructures of MXene and graphene”, Phys. Rev. B, 2019, 99, 085429. (doiarXiv)

248. Li, P.; Chen, H.; Schott, J. A.; Li, B.; Zheng, Y.; Mahurin, S. M.; Jiang, D. E.; Cui, G.; Hu, X.; Wang, Y.; Li, L.; Dai, S.* “Porous Liquid Zeolites: Hydrogen Bonding-Stabilized H-ZSM-5 in Branched Ionic Liquids”, Nanoscale, 2019,11, 1515-1519. (doi)

247. Wang, S.; Dai, S.; Jiang, D. E.* Continuously Tunable Pore Size for Gas Separation via a Bilayer Nanoporous Graphene Membrane. ACS Appl. Nano Mater., 2019, 2,379–384. (doi)

246. Tian, Z.; Dai, S.; Jiang, D. E.* Confined Ionic Liquid in an Ionic Porous Aromatic Framework for Gas Separation. ACS Appl. Polymer Mater., 2019, 1, 95-102. (doi)

245. Yang, D.*; Zhang, S.; Sun, X.; Jiang, D. E.*; Dai, S.* “Deep eutectic solvents formed by quaternary ammonium salts and aprotic organic compound succinonitrile”. J. Mol. Liquids 2019, 274, 414-417. (doi)

244. Zhang, S.; Lu, X.; Peng, C.; Liu, H.; Jiang, D. E.* Structure and Interaction of Ionic Liquid Monolayer on Graphite from First Principles, J. Phys. Chem. C, 2019, 123, 618-624. (doi)

243. Zhan, C.; Sun, W.; Kent, P. R. C.; Naguib, M.; Gogotsi, Y.; Jiang, D. E.* "Computational Screening of MXene Electrodes for Pseudocapacitive Energy Storage", J. Phys. Chem. C, 2019, 123, 315-321. (doi; highlighted in EFRC Newsletter Summer 2019)


242. Choi, W.; Hu, G.; Kwak, K.; Kim, M.; Jiang, D. E.*; Choi, J.-P.*; Lee, D.* Effects of Metal-Doping on Hydrogen Evolution Reaction Catalyzed by MAu24 and M2Au36 Nanoclusters (M = Pt, Pd). ACS Appl. Mater. & Interfaces, 2018, 10, 44645-44653. (doi)

241. Priest, C.; Li, B.; Jiang, D. E.* "Understanding the Binding of a Bifunctional Amidoximate-Carboxylate Ligand With Uranyl in Seawater", J. Phys. Chem. B, 2018, 122, 12060–12066. (doi)

240. Tang, Q.; Hu, G.; Fung, V.; Jiang, D. E.* “Insights into Interfaces, Stability, Electronic Properties, and Catalytic Activities of Atomically Precise Metal Nanoclusters from First Principles”, Acc. Chem. Res., 2018, 51, 2793–2802. (doi)

239. Fung, V.; Wu, Z.; Jiang, D. E.* "New Bonding Model of Radical Adsorbate on Lattice Oxygen of Perovskites", J. Phys. Chem. Lett., 2018, 9, 6321–6325. (doi)

238. Zhan, C.; Pham, T. A.; Ceron, M. R.; Campbell, P. G.; Vedharathinam, V.; Otani, M.; Jiang, D. E.; Biener, J.; Wood, B. C.; Biener, M. M. “Origins and Implications of Interfacial Capacitance Enhancements in C60-Modified Graphene Supercapacitors”, ACS Appl. Mater. Interfaces 2018, 10, 36860-36865. (doi)

237. Kwak, K.; Choi, W.; Tang, Q.; Jiang, D. E.*; Lee, D.* “Rationally designed metal nanocluster for electrocatalytic hydrogen production from water”, J. Mater. Chem. A 2018, 6, 19495-19501. (doi)

236. Polo Garzon, F.; Fung, V.; Liu, X.; Hood, Z. D.; Bickel, E. E.; Bai, L.; Tian, H.; Foo, G. S.; Chi, M.; Jiang, D. E.; Wu, Z.* “Understanding the Impact of Surface Reconstruction of Perovskite Catalysts on CH4 Activation and Combustion”, ACS Catal., 2018, 8, 10306-10315. (doi)

235. Chen, T.; Fung, V.; Yao, Q. F.; Luo, Z.;  Jiang, D. E.; Xie, J. P.* "Synthesis of Water-Soluble [Au25(SR)18]- using Stoichiometric Amount of NaBH4", J. Am. Chem. Soc., 2018, 140, 11370–11377. (doi)

234. Hu, G.; Wu, Z.; Jiang, D. E.* "First Principles Insight into H2 Activation and Hydride Species on TiO2 Surfaces", J. Phys. Chem. C, 2018, 122, 20323–20328. (doi)

233. Duchesne, P.; Li, Z.; Deming, C.; Fung, V.; Zhao, X.; Yuan, J.; Regier, T.; Aldalbahi, A.; Almarhoon, Z.; Chen, S.; Jiang, D. E.; Zheng, N.; Zhang, P.* “Golden Single-atomic-site Platinum Electrocatalysts”, Nature Mater., 2018, 17, 1033–1039. (doi)

232. Nair, L. V.; Hossain, S.; Takagi, S.; Imai, Y.; Hu, G.; Wakayama, S.; Kumar, B.; Kurashige, W.; Jiang, D. E.*; Negishi, Y.* “Hetero-biicosahedral [Au24Pd(PPh3)10(SC2H4Ph)5Cl2]+ nanocluster: selective synthesis and optical and electrochemical properties”, Nanoscale, 2018,10, 18969-18979. (doi)

231. Fung, V.; Tao, F.; Jiang, D. E.* “Low-temperature activation of methane on anchored single atoms: descriptor and prediction”, Phys. Chem. Chem. Phys., 2018, 20, 22909 - 22914. (doi)

230. Schott, J. A.; Do-Thanh, C.-L.; Mahurin, S. M.;* Tian, Z.; Onishi, N. C.; Jiang, D.E.; Dai, S.*, Supported Bicyclic Amidine Ionic Liquids as a Potential CO2/N2 Separation Medium. J. Membrane Sci. 2018, 565, 203-212. (doi)

229. Liu, J.; Fung, V.; Wang, Y.; Du, K.; Zhang, S.; Nguyen, L.; Tang, Y.; Fan, J.*; Jiang, D.E.*; Tao, F. F.* “Promotion of catalytic selectivity on transition metal oxide through restructuring surface lattice”, Appl. Catal. B 2018, 237, 957-969. (doi)

228. Wang, S.; Tian, Z. Q.; Dai, S.; Jiang, D. E.* “Effect of pore density on gas permeation through nanoporous graphene membranes”, Nanoscale, 2018, 10, 14660-14666. (doi)

227. Dong, H.*; L, Y. Y.*; Jiang, D. E.* “First Principles Insight into Electrocatalytic Reduction of CO2 to CH4 on a Copper Nanoparticle”, J. Phys. Chem. C, 2018, 122, 11392–11398. (doi)

226. Yang, D.*; Zhang, S.; Jiang, D. E.; Dai, S. “SO2 Absorption in EmimCl-TEG Deep Eutectic Solvents”, Phys. Chem. Chem. Phys., 2018, 20, 15168-15173. (doi)

225. Hossain, S.; Ono, T.; Yoshioka, M.; Hu, G.; Hosoi, M.; Chen, Z.; Nair, L. V.; Niihori, Y.; Kurashige, W.; Jiang, D. E.; Negishi, Y. “Thiolate-Protected Trimetallic Au~20Ag~4Pd and Au~20Ag~4Pt Alloy Clusters with Controlled Chemical Composition and Metal Positions”, J. Phys. Chem. Lett., 2018, 9, 2590–2594. (doi)

224. Yao, Q. F.; Fung, V.; Sun, C.; Huang, S.; Chen, T.; Jiang, D. E.; Lee, J. Y.; Xie, J. P.* "Revealing Isoelectronic Size Conversion Dynamics of Metal Nanoclusters by a Noncrystallization Approach", Nat. Commun., 2018, 9, 1979. (doi)

223. Li, W.; He, D.; Hu, G.; Li, X.; Banerjee, G.; Li, J.; Lee, S. H.; Dong, Q.; Gao, T.; Brudvig, G.; Waegele, M.; Jiang, D. E.; Wang, D.* “Selective CO Production by Photoelectrochemical Methane Oxidation on TiO2”, ACS Central Sci., 2018, 4, 631–637. (doi)

222. You, B.*; Zhang, Y.; Yin, P.; Jiang, D. E.*; Sun, Y.* “Universal molecular-confined synthesis of interconnected porous metal oxides-N-C frameworks for electrocatalytic water splitting”, Nano Energy, 2018, 48, 600-606. (doi)

221. Huang, R.; Fung, V.; Zhang, Y.; Mullins, D. R.; Wu, Z.; Jiang, D. E.* “Understanding Methanol Coupling on SrTiO3 from First Principles”, J. Phys. Chem. C, 2018, 122, 7210–7216. (doi)

220. Hu, G.; Wu, Z.; Jiang, D. E.* “Stronger-than-Pt hydrogen adsorption in a Au22 nanocluster for hydrogen evolution reaction”, J. Mater. Chem. A, 2018, 6, 7532 - 7537. (doi)

219. Meisner, Q.; Accardo, J.; Hu, G.; Clark, R.; Jiang, D. E.*; Zhu, L.* “Fluorescence of Hydroxyphenyl-Substituted “Click” Triazoles", J. Phys. Chem. A., 2018, 122, 2956–2973. (doi)

218. Zhan, C.; Naguib, M.; Lukatskaya, M.; Kent, P.; Gogotsi, Y.; Jiang, D. E.* “Understanding the MXene Pseudocapacitance" J. Phys. Chem. Lett., 2018, 9, 1223–1228. (doi)

217. Kim, M.; Tang, Q.; Narendra Kumar, A. V.; Kwak, K.; Choi, W.; Jiang, D. E.*Lee, D.* “Dopant-Dependent Electronic Structures Observed for M2Au36(SC6H13)24 Clusters (M=Pt, Pd)", J. Phys. Chem. Lett., 2018, 9, 982–989. (doi)

216. Hu, G.; Wu, Z.; Dai, S.; Jiang, D. E.* "Interface Engineering of Earth-Abundant Transition Metals by Boron Nitride for Selective Electroreduction of CO2", ACS Applied Mater. & Interfaces, 2018, 10, 6694–6700. (doi)

215. Tang, Y.; Li, Y.; Fung, V.; Jiang, D. E.; Huang, W.; Zhang, S.; Iwasawa, Y.; Sakata, T.; Nguyn, L.; Zhang, X.; Frenkel, A.; Tao, F. F.* "Single rhodium atoms anchored in micropores for efficient transformation of methane under mild condition", Nat. Commun., 2018, 9, 1231. (doi)

214. Hong, T.; Lai, S.; Mahurin, S. M.; Cao, P.-F.; Voylov, D. N.; Meyer, H. M.; Jacobs, C. B.; Carrillo, J.-M. Y.; Kisliuk, A.; Ivanov, I. N.; Jiang, D. E.; Long, B. K.; Mays, J. W.; Sokolov, A. P.; Saito, T. “Highly Permeable Oligo(ethylene oxide)-co-poly(dimethylsiloxane) Membranes for Carbon Dioxide Separation”, Advanced Sustainable Systems, 2, 1700163 (2018). (doi)

213. Li, B.; Priest, C.; Jiang, D. E.* “Displacement of carbonates from Ca2UO2(CO3)3 by amidoxime-based ligands from free-energy simulations", Dalton Trans., 2018, 47, 1604-1613. (doi)

212. Fung, V.; Polo Garzon, F.; Wu, Z.; Jiang, D. E.* "Exploring perovskites for methane activation from first principles", Catal. Sci. Tech., 8, 702-709 (2018). (doicover article)

211. Fung, V.; Tao, F.; Jiang, D. E.* "Trends of Alkane Activation on Doped Co3O4 from First Principles”, ChemCatChem, 10, 244-249 (2018). (doi)


210. Wang, X.; Mehandzhiyski, A. Y.; Arstad, B.; Van Aken, K. L.; Mathis, T.; Gallegos, A.; Tian, Z.; Ren, D.; Sheridan, E.; Grimes, B. A.; Jiang, D. E.; Wu, J.; Gogotsi, Y.; Chen, D., Selective charging behavior in an ionic mixture electrolyte-supercapacitor system for higher energy and power. J. Am. Chem. Soc., 139, 18681-18687 (2017). (doi)

209. Yao, Q. F.; Feng, Y.; Fung, V.; Yu, Y.; Jiang, D. E.*; Chen, J.*; Xie, J. P.* "Precise Control of Alloying Sites of Bimetallic Nanoclusters via Surface Motif Exchange Reaction", Nat. Commun., 8, 1555 (2017). (doi)

208. Wang, S.; Tian, Z. Q.; Dai, S.; Jiang, D. E.* “Optimal Size of a Cylindrical Pore for Post-Combustion CO2 Capture”, J. Phys. Chem. C, 121, 22025-22030 (2017). (doi)

207. Yao, Q. F.; Yuan, X.; Fung, V.; Leong, D.; Jiang, D. E.; Xie, J. P. "Understanding Seed-Mediated Growth of Gold Nanoclusters at Molecular Level", Nat. Commun., 8, 927, (2017). (doi)

206. You, B; Liu, X.; Hu, G.; Gul, S.; Yano, J.; Jiang, D.*; Sun, Y.* “Universal Surface Engineering of Transition Metals for Superior Electrocatalytic Hydrogen Evolution in Neutral Water”, J. Am. Chem. Soc., 139, 12283-12290 (2017). (doi)

205. Xing, Z.; Qi, Y.; Tian, Z.; Xu, J.; Yuan, Y.; Bommier, C.; Lu, J.; Tong, W.; Jiang, D. E.*; Ji, X.*, “Identify the Removable Substructure in Carbon Activation”, Chem. Mater., 29, 7288-7925 (2017). (doi)

204. Li, B.; Zhou, J.; Priest, C.; Jiang, D. E.* “Effect of Salt on the Uranyl Binding with Carbonate and Calcium Ions in Aqueous Solutions", J. Phys. Chem. B, 121, 8171-8178 (2017). (doi)

203. Tang, Q.; Jiang, D. E.* “Comprehensive View of the Ligand-Gold Interface from First Principles”, Chem. Mater. 29, 6908–6915 (2017). (doi)

202. Priest, C.; Li, B.; Jiang, D. E.* “Uranyl-Glutardiamidoxime Binding from First Principles Molecular Dynamics, Classical Molecular Dynamics, and Free-Energy Simulations”, Inorg. Chem., 56, 9497–9504 (2017). (doi)

201. Foo, G. S.; Hu, G.; Hood, Z. D.; Li, M.; Jiang, D. E.; Wu, Z.*, “Kinetics and Mechanism of Methanol Conversion over Anatase Titania Nanoshapes”, ACS Catal. 7, 5345-5356 (2017). (doi)

200. Tang, Q.; Lee, Y.; Li, D.-Y.; Choi, W.; Liu, C. W.*; Lee, D.*; Jiang, D. E.*, “Lattice-Hydride Mechanism in Electrocatalytic CO2 Reduction by Structurally Precise Copper-Hydride Nanoclusters”, J. Am. Chem. Soc. 139, 9728-9736 (2017). (doi)

199. Wan, X.-K.; Cheng, X.-L.; Tang, Q.; Han, Y.-Z.; Hu, G.; Jiang, D. E.; Wang, Q.-M. “Atomically Precise Bimetallic Au19Cu30 Nanocluster with an Icosidodecahedral Cu30 Shell and an Alkynyl–Cu Interface”, J. Am. Chem. Soc., 139, 9451-9454 (2017). (doi)

198. Polo Garzon, F.; Yang, S.; Fung, V.; Chisholm, M. F.; Jiang, D. E.; Wu, Z.* "Controlling Reaction Selectivity via Surface Termination of Perovskite Catalysts", Angew. Chem., 56, 9820–9824 (2017). (doi)

197. Lian, C.; Zhan, C.; Jiang, D. E.; Liu, H. L.; Wu, J. Z.* “Capacitive Energy Extraction by Few-Layer Graphene Electrodes”, J. Phys. Chem. C, 121, 14010-14018 (2017). (doi)

196. Yuan, S.-F.; Li, P.; Wan, X.; Nan, Z.-A.; Tang, Q.; Jiang, D. E.*; Wang, Q.-M.* “Alkynyl-Protected Silver Nanoclusters Featuring an Anticuboctahedral Kernel”, Nanoscale, 9, 11405-11409 (2017). (Hot Article; open access; doion the cover).

195. Foo, G. S.; Polo Garzon, F.; Fung, V.; Jiang, D.; Overbury, S.; Wu, Z.* "Acid-Base Reactivity of Perovskite Catalysts Probed via Conversion of 2-Propanol over Titanates and Zirconates", ACS Catal., 7, 4423-4434 (2017). (doi)

194. Hu, G.; Tang, Q.; Lee, D.; Wu, Z.; Jiang, D. E.* “Metallic Hydrogen in Atomically Precise Gold Nanoclusters”, Chem. Mater., 29, 4840-4847 (2017). (doi)

193. Fung, V.; Tao, F.; Jiang, D. E.* "General Structure-Reactivity Relationship for Oxygen on Transition Metal Oxides”, J. Phys. Chem. Lett., 8, 2206-2211 (2017). (doi)

192. Ding, S.; Tian, C.; Zhu, X.;* Abney, C. W.; Tian, Z.; Chen, B.; Li, M.; Jiang, D. E.; Zhang, N.;* Dai, S.* “Pd-Metalated Conjugated Nanoporous Polycarbazoles for Additive-Free Cyanation of Aryl Halides: Boosting Catalytic Efficiency through Spatial Modulation”, ChemSusChem, 10, 2348-2351 (2017). (doi)

191. Wu, W. H; Tian, Z. Q.; Wang, S.; Peng, C. J.; Liu, H. L.; Dai, S.; Jiang, D. E.* “Design of Calix-Based Cages for CO2 Capture”, Ind. Eng. Chem. Res., 56, 4502–4507 (2017). (doi; on the Cover).

190. Zhan, C.; Lian, C.; Zhang, Y.; Thompson, M. W.; Xie, Y.; Wu, J. Z.; Kent, P. R. C.; Cummings, P. T.; Jiang, D. E.*; Wesolowski, D. J. “Computational Insights into Materials and Interfaces for Capacitive Energy Storage”, Adv. Sci., 4, 170059 (2017). (doi; invited review).

189. Tao, D. J.*; Chen, F. F.; Tian, Z. Q.; Huang, K.; Mahurin, S. M.;  Jiang, D. E.;* Dai, S.* “Highly Efficient Carbon Monoxide Capture by Carbanion-Functionalized Ionic Liquids through C-site Interaction”, Angew. Chem. Int. Ed.,129, 6947-6951 (2017). (doihighlighted in Nature Reviews Chemistry)

188. Tian, Z.; Mahurin, S. M.; Dai, S.*; Jiang, D. E.* “Ion-Gated Gas Separation through Porous Graphene”, Nano Lett., 17, 1802–1807 (2017). (doi)

187. Hong, T.; Chatterjee, S.; Mahurin, S. M.; Fan, F.; Tian, Z.; Jiang, D.E.; Long, B. K.; Mays, J.; Sokolov, A. P.; Saito, T.* “Impact of Tuning CO2-Philicity in Polydimethylsiloxane-based Membranes for Carbon Dioxide Separation”, Journal of Membrane Science, 530, 213-219 (2017). (doi)

186. Zhan, C.; Zhang, Y.; Cummings, P.T.; Jiang, D. E.* “Computational insight into the capacitive performance of graphene edge planes”, Carbon, 116, 278-285 (2017). (doi)

185. Kwak, K.; Choi, W.; Tang, Q.; Kim, M.; Lee, Y.; Jiang, D. E.*Lee, D.* “A molecule-like PtAu24(SC6H13)18 nanocluster as an electrocatalyst for hydrogen production", Nature Comm., 8, 14723 (2017). (doi)

184. Fung, V.; Jiang, D. E.* “Exploring Structural Diversity and Fluxionality of Ptn (n=10-13) Clusters from First Principles”, J. Phys. Chem. C, 121, 10796-10802 (2017). (doi)

183. Priest, C.; Zhou, J.; Jiang, D. E.* “Solvation of the vanadate ion in seawater conditions from molecular dynamics simulations”, Inorganica Chimica Acta, 458, 39-44 (2017). (doi)

182. Osti, N.; Van Aken, K.; Thompson, M.; Tiet, F.; Jiang, D. E.; Cummings, P.; Gogotsi, Y.; Mamontov, E. "Solvent Polarity Governs Ion Interactions and Transport in a Room Temperature Ionic Liquid", J. Phys. Chem. Lett., 8, 167-171 (2017). (doi)

181. Narvaez, W.; Priest, C.; Tang, Q.; Jiang, D. E.* “Hydrogen functionalisation of transition metal dichalcogenide monolayers from first principles”, Molecular Simulation, 43, 379-383 (2017). (doi)


180. Hu, G.; Jin, R.; Jiang, D. E.* “Beyond the staple motif: new order at the thiolate-gold interface”, Nanoscale, 8, 20103-20110 (2016). (doiopen access)

179. Zhan, C.; Zhang, P. F.; Dai, S.; Jiang, D. E.* “Boron Supercapacitors”, ACS Energy Letters, 1, 1241-1246 (2016). (doi)

178. Wu, Z.*; Hu, G.; Jiang, D. E.; Mullins, D.; Zhang, Q. F.; Allard, L.; Wang, L. S.; Overbury , S. H. “Diphosphine-protected Au22 Nanoclusters on Oxide Supports Are Active for Gas Phase Catalysis Without Ligand Removal”, Nano Lett., 16, 6560-6567 (2016). (doi)

177. Tian, C.; Zhu, X.;* Abney, C. W.; Tian, Z.; Jiang, D. E.; Han, K. S.; Washton, N.; Dai, S.* “Use of Steric Encumbrance to Develop Conjugated Nanoporous Polymers for Metal-free Catalytic Hydrogenation”, ChemComm, 52, 11919-11922 (2016). (doi)

176. Tang, Q.; Jiang, D. E.* “Computational Insight into the Covalent Organic-Inorganic Interface”, Chem. Mater., 28, 5976-5988 (2016). (doi; invited perspective).

175. Jiang, F.; Jin, T.; Zhu, X.;* Tian, Z.; Do-Thanh, C.-L.; Hu, J.; Jiang, D. E.; Wang, H.;* Liu, H.;* Dai, S.* “Substitution Effect Guided Synthesis of Task-Specific Nanoporous Polycarbazoles with Enhanced Carbon Capture”, Macromolecules, 49, 5325-5330 (2016) (doi)

174. Hu, G. X.; Tang, Q.; Jiang, D. E.* “CoP for hydrogen evolution: implications from hydrogen adsorption” Phys. Chem. Chem. Phys., 18, 23864-23871 (2016). (doiopen access)

173. Wu, W. H.; Priest, C.; Zhou, J. W.; Peng, C. J.; Liu, H. L.; Jiang, D. E.* “Solvation of the Ca2UO2(CO3)3 Complex in Seawater from Classical Molecular Dynamics”, J. Phys. Chem. B, 120, 7227-7233 (2016). (doi)

172. Zhan, C.; Jiang, D. E.* “Understanding the pseudocapacitance of RuO2 from joint density functional theory”, J. Phys. Condens. Matter, 28, 464004 (2016). (

171. Tang, Q.; Jiang, D. E.* “Mechanism of Hydrogen Evolution Reaction on 1T-MoS2 from First-Principles”, ACS Catal., 6, 4953-4961 (2016). (doi)

170. Tian, Z. Q.; Dai, S.; Jiang, D. E.* “Site Partition: Turning One Site into Two for Adsorbing CO2”, J. Phys. Chem. Lett., 7, 2568-2572 (2016). (doi)

169. Fung, V.; Tao, F.; Jiang, D. E.* “Understanding oxidative dehydrogenation of ethane on Co3O4 nanorods from density functional theory”, Catal. Sci. Tech., 6, 6861-6869 (2016). (doiopen access)

168. Liu, J.; Zhang, S.; Zhou, Y.; Fung, V.; Nguyen, L.; Jiang, D. E.; Shen, W. J.; Fan, J.*; Tao, F.* “Tuning Catalytic Selectivity on Metal Oxide through Deposition of Nonmetallic Atoms in Surface Lattice”, ACS Catal., 6, 4218-4228 (2016). (doi)

167. Chen, F. F.; Huang, K.; Zhou, Y.; Tian, Z. Q.; Zhu, X.; Tao, D. J.*; Jiang, D. E.; Dai, S.* “New Strategy for Multi-molar Absorption of CO2 by the Activation of Carboxylate Group in Amino Acid Ionic Liquids”, Angew. Chem. Int. Ed., 55, 7166-7170 (2016). (doi)

166. Lian, C.; Liu, K.; Van Aken, K.; Gogotsi, Y.; Wesolowski, D. J.; Liu, H.; Jiang, D. E.; Wu, J. Z.* “Enhancing the Capacitive Performance of Electric-Double-Layer Capacitors with Ionic-Liquid Mixtures”, ACS Energy Lett., 1, 21 (2016). (doi)

165. Lian, C.; Jiang, D. E.; Liu, H.; Wu, J. Z.* “A Generic Model for Electric Double Layers in Porous Electrodes”, J. Phys. Chem. C, 120, 8704 (2016). (doi)

164. Haddon, R. C.*; Tian, Z.; Jiang, D. E.* “Comparative Reaction Diagrams for the SN2 Reaction Formulated According to the Leffler Analysis and the Hammond Postulate”, J. Org. Chem., 81, 3648 (2016). (doi)

163. Chen, Z. J.; Tian, Z.; Kallio, K.; Oleson, A.; Ji, A.; Borchardt, D.; Jiang, D. E.; Remington, S. J.;* Ai, H. W.* “The N-B Interaction through a Water Bridge: Understanding the Chemoselectivity of a Fluorescent Protein Based Probe for Peroxynitrite”, J. Am. Chem. Soc., 138, 4900-4907 (2016). (doi)

162. Zhan, C.; Jiang, D. E.* “Contribution of Dielectric Screening to the Total Capacitance of Few-Layer Graphene Electrodes”, J. Phys. Chem. Lett., 7, 789−794 (2016). (doi)

161. Jin, T.; Xiong, Y.; Zhu, X.; Tian, Z.Q.; Tao, D. J.; Hu, J.; Jiang, D. E.; Wang, H. L.; Liu, H. L.; Dai, S. “Rational Design and Synthesis of a Porous, Task-Specific Polycarbazole for Efficient CO2 Capture”, ChemComm, 52, 4454-4457 (2016). (doi)

160. Chen, Y.; Liu, C.; Tang, Q.; Zeng, C.; Higaki, T.; Das, A; Jiang, D. E.*; Rosi, N. L.; Jin, R.* “Isomerism in Au28(SR)20 Nanocluster and Stable Structures”, J. Am. Chem. Soc., 138, 1482-1485 (2016). (doi)

159. Priest, C.; Tian, Z. Q.; Jiang, D. E.* “First-principles molecular dynamics simulation of the Ca2UO2(CO3)3 complex in water”, Dalton Trans., 45, 9812-9819 (2016). (doiopen access)

158. Zhan, C.; Zhang, Y.; Cummings, P.T.; Jiang, D. E.* “Enhancing Graphene Capacitance by Nitrogen: Effects of Doping Configuration and Concentration”, Phys. Chem. Chem. Phys., 18, 4668-4674 (2016). (doi2016 Most Accessed PCCP Articles)

157. Jin, T.; Tian, Z. Q.; Mehio, N.; Xia, Y.; An, S.; Hu, J.*; Jiang, D. E.*; Liu, H.*; Zhu, X.* “Efficient Adsorptive Desulfurization by Task-Specific Porous Organic Polymers”, AIChE J., 62, 1740-1746 (2016). (doi)

156. Tian, Z. Q; Dai, S.; Jiang, D. E.* “What can molecular simulation do for global warming?”, Wiley Interdisciplinary Reviews (WIREs): Computational Molecule Science, 6, 173-197 (2016). (doitop ten WCMS articles)

155. Yue, Y.*; Zhang, C.; Tang, Q.; Mayes, R. ; Liao, W. P.; Liao, C.; Tsouris, C.; Stankovich, J. Chen, J.; Hensley, D.; Abney, C.; Jiang, D. E.*; Brown, S.; Dai, S.* “A Poly(acrylonitrile)-Functionalized Porous Aromatic Framework Synthesized by Atom-Transfer Radical Polymerization for Extraction of Uranium from Seawater”, Ind. Chem. Eng. Res., 55, 4125-4129 (2016). (doi)

154. Jiang, N.; Tang, Q.; You, B.; Sheng, M.; Jiang, D. E.; Sun, Y.* “Nickel sulfides for electrocatalytic hydrogen evolution under alkaline conditions: a case study of crystalline NiS, NiS2, and Ni3S2 nanoparticles”, Catal. Sci. Tech., 6, 1077-1084 (2016). (doi)


153. Ouyang, R.; Jiang, D. E.* “Understanding Selective Hydrogenation of α,β-Unsaturated Ketones to Unsaturated Alcohols on the Au25(SR)18 Cluster”, ACS Catal., 5, 6624-6629 (2015). (doi)

152. Hong, T.; Niu, Z.; Hu, X.; Gmernicki, K.; Cheng, S.; Fan, F.; Johnson, J. C.; Hong, E.; Mahurin, S.; Jiang, D. E.; Long, B.; Mays, J.; Sokolov, A.; Saito, T. * “Effect of Cross-Link Density on Carbon Dioxide Separation in PDMS Norbornene Membranes”, ChemSusChem, 8, 3595-3604 (2015). (doi; cover article)

151. Long, G.; Zhou, Y.; Jin, M.; Kan, B.; Zhao, Y.; Gray-Weale, A.; Jiang, D. E.*; Chen, Y.*; Zhang, Q.* “Theoretical investigation on two-dimensional non-traditional carbon materials employing three-membered ring and four-membered ring as building blocks”, Carbon, 95, 1033-1038 (2015). (doi)

150. Zhan, C.; Neal, J.; Wu, J.; Jiang, D. E.* “Quantum Effects on the Capacitance of Graphene-Based Electrodes”, J. Phys. Chem. C, 119, 22297–22303 (2015). (doi)

149. Ouyang, R.; Jiang, D. E.* “ Ligand-Conformation Energy Landscape of Thiolate-Protected Gold Nanoclusters”, J. Phys. Chem. C, 119, 21555–21560 (2015). (doi)

148. Ouyang, R.; Xie, Y.; Jiang, D. E.* “Global minimization of gold clusters by combining neural network potentials and the basin-hopping method”, Nanoscale, 7, 14817-14821 (2015). (doiopen access)

147. Tian, Z. Q.; Dai, S.; Jiang, D. E.* “Stability and Core-level Signature of Nitrogen Dopants in Carbonaceous Materials”, Chem. Mater., 27, 5775-5781 (2015). (doi)

146. Kwak, K.; Tang, Q.; Kim, M.; Jiang, D. E.*; Lee, D.* “Interconversion between Superatomic 6-electron and 8-electron Configurations of M@Au24(SR)18 Clusters (M = Pd, Pt)”, J. Am. Chem. Soc., 137, 10833-10840 (2015). (doi)

145. Priest, C.; Tang, Q.; Jiang, D. E.* “Structural Evolution of Tcn (n = 4-20) Clusters from First Principles Global Minimization”, J. Phys. Chem. A, 119, 8892-8897 (2015) (doi).

144. AbdulHalim, L.; Bootharaju, M.; Tang, Q.; del Gobbo, S.; AbdulHalim, R.; Eddaoudi, M.;   Jiang, D. E.; Bakr, O. “Ag29(BDT)12(TPP)4: A Tetravalent Nanocluster”, J. Am. Chem. Soc., 137, 11970-11975 (2015). (doiCOVER Article)

143. Padmos, J. D.; Personick, M.; Tang, Q.; Duchesne, P.; Jiang, D. E.; Mirkin, C.; Zhang, P. “The Surface Structure of Silver-coated Gold Nanocrystals and Its Influence on Shape Control”, Nature Comm., 6, 7664 (2015). (doi)

142. Tian, Z. Q.; Dai, S.; Jiang, D. E.* “Expanded Porphyrins as Two-Dimensional Porous Membranes for CO2 Separation”, ACS Applied Materials & Interfaces, 13073-13079 (2015). (doi)

141. Tang, Q.; Jiang, D. E.* “Stabilization and Band-Gap Tuning of 1T-MoS2 Monolayer by Covalent Functionalization”, Chemistry of Materials, 27, 3743-3748 (2015). (doi; ACS Editors’ Choice, open access to all; top 10 most downloaded papers in May 2015 and June 2015).

140. Tian, Z.; Saito, T.; Jiang, D. E.* “Ab Initio Screening of CO2-Philic Groups”, J. Phys. Chem. A, 119, 3848-3852 (2015). (doi)

139. Wan, X. K.; Yuan, S. F.; Tang, Q.; Jiang, D. E.*; Wang, Q. M.* “Alkynyl-Protected Au23 Nanocluster: A 12-Electron System”, Angew. Chem., 54, 5977-5980 (2015). (doi).

138. Tang, Q.; Jiang, D. E.* “Revisiting Structural Models for Au18(SR)14”, J. Phys. Chem. C, 119, 2904-2909 (2015). (doi)

137. Wan, X. K.; Tang, Q.; Yuan, S. F.; Jiang, D. E.*; Wang, Q. M.* “Au19 Nanocluster Featuring a V-Shaped Alkynyl-Gold Motif”, J. Am. Chem. Soc. 137, 652-655 (2015). (doi) (ACS Editor’s Choice, open access to all; JACS Spotlight).

136. Tang, Q.; Ouyang, R.; Tian, Z.; Jiang, D. E.* “Ligand effect on isomer stability of Au24(SR)20 clusters”, Nanoscale, 7, 2225-2229 (2015). (doi)

135. Li, A.; Tian, Z.; Yan, T.*; Jiang, D. E.*; Dai, S. “Anion-Functionalized Task-Specific Ionic Liquids: Molecular Origin of Change in Viscosity upon CO2 Capture”, J. Phys. Chem. B, 118, 14880-14887 (2014). (doi)

134. Yuan, Z.; Tang, Q.; Sreenath, K.; Simmons, J. T.; Younes, A. H.; Jiang, D. E.*; Zhu, L.* “Absorption and Emission Sensitivity of 2-(2’-Hydroxyphenyl)benzoxazole to Solvents and Impurities”, Photochemistry and Photobiology, 91, 586-598 (2015). (doi)

133. Tang, Q.; Jiang, D. E.* “Insights into the PhC≡C/Au Interface”, J. Phys. Chem. C, 119, 10804-10810 (2015). (link)


132. Jiang, D. E.*; Kuehn, M.; Tang, Q.; Weigend, F. “Superatomic Orbitals under Spin-Orbit Coupling”, J. Phys. Chem. Lett., 5, 3286-3289 (2014). (doi)

131. Chevrier, D.; Meng, X.; Tang, Q.; Jiang, D. E.; Zhu, M.; Chatt, A.; Zhang, P.* “Impact of the Selenolate Ligand on the Bonding Behavior of Au25 Nanoclusters", J. Phys. Chem. C, 118, 21730–21737, 2014. (doi)

130. Fu, J.; Custelcean, R.; Wu, J.; Jiang, D. E.* “Nitrogen-Doped Porous Aromatic Frameworks for Enhanced CO2 Adsorption”, J. Colloid and Interface Sci., 438, 191-195, 2015. (doi)

129. De Nardi, M.; Antonello, S.; Jiang, D. E.; Pan, F. F.; Rissanen, K.; Ruzzi, M.; Venzo, A.; Zoleo, A.; Maran, Flavio.* “Gold Nanowired: A Linear (Au25)n Polymer from Au25 Molecular Clusters”, ACS Nano, 8, 8505-8512 (2014). (doi)


128. Luo, Z.; Nachammai, V.; Zhang, B.; Yan, N.; Leong, D.; Jiang, D. E.*; Xie, J.* “Toward Understanding the Growth Mechanism: Tracing All Stable Intermediate Species from Reduction of Au(I)Thiolate Complexes to Evolution of Au25 Nanoclusters”, J. Am. Chem. Soc.,136, 10577–10580 (2014). (doi)

127. Li, G.; Jiang, D. E.; Kumar, S.; Chen, Y.; Yu, C.; Jin, R.* ”Size Dependence of Atomically Precise Gold Nanoclusters in Chemoselective Hydrogenation and Active Site Structure”, ACS Catal., 4, 2463 (2014). (doi

126. Xie, J.; Yao, X.; Madden, I.; Jiang, D. E.; Chou, L. Y.; Tsung, C. K.; Wang, D.* “Selective Deposition of Ru Nanoparticles on TiSi2 Nanonet and Its Utilization for Li2O2 Formation and Decomposition”, J. Am. Chem. Soc., 136, 8903–8906 (2014). (doi)

125. Jiang, J.; Cao, D. P.; Jiang, D. E.; Wu, J. Z.* “Kinetic Charging Inversion in Ionic-liquid Electric Double Layers”, J. Phys. Chem. Lett., 5, 2195 (2014). (doi)

124. Liu, H. J.; Dai, S.; Jiang, D. E.* “Molecular Dynamics Simulation of Anion Effect on Solubility, Diffusivity, and Permeability of Carbon Dioxide in Ionic Liquids”, Ind. Eng. Chem. Res., 53, 10485–10490 (2014). (doi)

123. Wu, Z. L.*; Jiang, D. E.; Mann, A.; Mullins, D. R.; Qiao, Z. A.; Allard, L.; Zeng, C.; Jin, R.; Overbury, S. H. ”Thiolate Ligands as a Double-edged Sword for CO Oxidation on CeO2-Supported Au25(SR)18 Nanoclusters”, J. Am. Chem. Soc., 136, 6111 (2014). (doiORNL news release)

122. Albrecht, P.; Jiang, D. E.; Mullins, D. R.* ”CO2 Adsorption as a Flat-lying, Tri-dentate Carbonate on CeO2(100)”, J. Phys. Chem. C, 118, 9042 (2014). (doi)

121. Jiang, D. E.*; Wu, J. Z.* “Unusual effects of solvent polarity on capacitance for organic electrolytes in a nanoporous electrode”, Nanoscale, 6, 5545 (2014). (doi)

120. Liu, H. J.; Dai, S.; Jiang, D. E.* “Solubility of Gases in a Common Ionic Liquid from Molecular Dynamics Based Free Energy Calculations”, J. Phys. Chem. B, 118, 2719-2725 (2014). (doi

119. Mehio, N.; Dai, S.; Jiang, D. E.* ”Quantum Mechanical Basis for Kinetic Diameters of Small Gaseous Molecules”, J. Phys. Chem. A, 118, 1150 (2014). (doi)

118. Liu, H. J.; Chen, Z. F.; Dai, S.; Jiang, D. E.* ”Selectivity trend of gas separation through nanoporous graphene”, J. Solid State Chem., 224, 2-6 (2015). (Invited paper in the special issue of 2D Materials). (doi)

117. Yu, Y.; Luo, Z.; Chevrier, D.; Leong, D.; Zhang, P.*; Jiang, D. E.*; Xie, J.* “Identification of a Highly Luminescent Au22(SG)18 Nanocluster”, J. Am. Chem. Soc., 136, 1246-1249 (2014). (doi)

116. Jiang, J.; Cao, D. P.; Jiang, D. E.; Wu, J. Z.* “Time-dependent density functional theory for ion diffusion in electrochemical systems”, J. Phys. Condens. Matter, 26, 284102 (2014). (“Interfaces of Ionic Liquids” Special Issue, invited paper). (doi)

115. Liu, H. J.; Dai, S.; Jiang, D. E.* “Structure and Dynamics of CO2 and N2 in a Tetracyanoborate Based Ionic Liquid”, Phys. Chem. Chem. Phys., 16, 1609-1613 (2014). (doi)

114. Li, F.; Jiang, D. E.; Chen, Z. F.* “Computational Quest for Spherical B68C12 Fullerenes with “Magic” π-electrons and Quasi-planar Tetra-coordinated Carbon“, J. Mol. Modeling, 20, 2085 (2014). (doi

113. Liao, C.*; Guo, B.; Jiang, D. E.; Custelcean, R.; Mahurin, S. M.; Sun, X.-G.*; Dai, S.* “Highly Soluble Alkoxide Magnesium Salts for Rechargeable Magnesium Batterie“, J. Mater. Chem. A, 2, 581-584 (2014). (doi)

112. Liao, C.; Han, K. S.; Baggetto, L.; Hillesheim, D. A.; Custelcean, R.; Lee, E. -S.; Guo, B.; Bi, Z.; Jiang, D. E.; Veith, G. M.; Hagaman, E. W.; Brown, G.M.; Bridges, C.; Paranthaman, M. P.; Manthiram, A.; Dai, S.; Sun, X.-G.* “Synthesis and Characterization of Lithium Bis(fluoromalonato)borate (LiBFMB) for Lithium Ion Battery Applications“, Adv. Energy Mater., 4, 1301368, (2014). (doi)

111. Yang, Z. Z.; Jiang, D. E.; Zhu, X.; Tian, C.; Brown, S.; Do-Thanh, C. L.; He, L. N.*; Dai, S.* “Coordination effect-regulated CO2 capture with alkali metal onium salts/crown ether system”, Green Chem., 16, 253-258 (2014). (doi)


110. Chen, H.; Zhang, Y.; Li, J.; Liu, H. J.; Jiang, D. E.; Zheng, J.* “Vibrational Cross Angles in Condensed Molecules: A Structural Tool”, J. Phys. Chem. A, 117, 8407 (2013). (doiRice University News Release)

109. Liu, H. J.; Dai, S.; Jiang, D. E.* “Insights into CO2/N2 separation through nanoporous graphene from molecular dynamics”, Nanoscale, 5, 9984-9987 (2013). (doi)

108. Liu, H. J.; Dai, S.; Jiang, D. E.* “Permeance of H2 through Porous Graphene from Molecular Dynamics”, Solid State Comm., 175-176, 101-015 (2013). (Invited paperdoi)

107. Wang, C.*; Luo, X.; Zhu, X.; Cui, G.; Jiang, D. E.; Deng, D.; Li, H.; Dai, S.* “The strategies for improving carbon dioxide chemisorption by functionalized ionic liquids”, RSC Adv., 3, 15518-15527 (2013). (doi)

106. Li, G.; Jiang, D. E.; Liu, C.; Yu, C.; Jin, R.* ”Oxide-Supported Atomically Precise Gold Nanocluster for Catalyzing Sonogashira Cross-Coupling”, J. Catal., 306, 177-183 (2013). (doi)

105.  Jiang, D. E.*; Overbury, S. H.; Dai, S. "Structure of Au15 (SR)13 and Its Implication for the Origin of the Nucleus in Thiolated Gold Nanoclusters", J. Am. Chem. Soc., 135, 8786-8789 (2013). (doi)

104.  Jiang, D. E.* "The expanding universe of thiolated gold nanoclusters and beyond", Nanoscale, invited feature article, 5, 7149-7160 (2013). (doi)

103. Jiang, D. E.*; Wu, J. Z.* "Microscopic Insights into the Electrochemical Behavior of Non-aqueous Electrolytes in Electric Double-layer Capacitors", J. Phys. Chem. Lett., 4, 1260-1267 (2013); invited perspective. (doi; intro video on ACS and Youtube).

102. Sun, X. G.*; Liao, C.; Shao, N.; Bell, J. R.; Guo, B.; Luo, H.; Jiang, D. E.; Dai, S. "Bicyclic imidazolium ionic liquids as potential electrolytes for rechargeable lithium ion batteries", J. Power Sources, 237, 5-12 (2013). (doi).

101. Hillesheim, P. C.; Singh, J. A.; Mahurin, S. M.*; Fulvio, P. F.; Oyola, Y.; Zhu, X.; Jiang, D. E.; Dai, S.* “Effect of alkyl and aryl substitutions on 1,2,4-triazolium-based ionic liquids for carbon dioxide separation and capture”, RSC Advances, 3, 3981 (2013). (doi).

 100. Chai, S. H.*; Schwartz, V.; Howe, J. Y.; Wang, X. Q.; Kidder, M.; Overbury, S. H.; Dai, S.; Jiang, D. E.* "Graphitic mesoporous carbon-supported molybdenum carbides for catalytic hydrogenation of carbon monoxide to mixed alcohols", Microporous & Mesoporous Materials, 170, 141-149 (2013). (doi). 


99. Liu, H. J.; Cooper, V. R.; Dai, S.; Jiang, D. E.* "Windowed Carbon Nanotubes for Efficient CO2 Removal from Natural Gas", J. Phys. Chem. Lett., 3, 3343–3347 (2012). (doi)

98. Ganesh, P.*; Kent, P. R. C.; Jiang, D. E. "Solid-electrolyte Interphase Formation and Electrolyte Reduction at Li-ion Battery Graphite Anodes: Insights from First-Principles Molecular Dynamics", J. Phys. Chem. C, 116, 24476-24481 (2012). (doi)

97. Babarao, R.; Custelcean, R.*; Hay, B. P.; Jiang, D. E.* "Computer-Aided Design of Interpenetrated Tetrahydrofuran-Functionalized 3D Covalent Organic Frameworks for CO2 Capture." Crystal Growth & Design, 12, 5349 (2012). (doi)

96. Ma, G.; Binder, A.; Chi, M.; Liu, C.; Jin, R.; Jiang, D. E.; Fan, J.*; Dai, S.* "Stabilizing Gold Clusters by Heterostructured Transition-Metal Oxide-Mesoporous Silica Supports for Enhanced Catalytic Activities for CO Oxidation." ChemComm, 48, 11413 (2012). (doi)

95. Mahurin, S. M.*; Hillesheim, P. C.; Yeary, J. S.; Jiang, D. E.; Dai, S.* "High CO2 Solubility, Permeability and Selectivity in Ionic Liquids with the Tetracyanoborate Anion", RSC Advances2, 11813 (2012). (doi)

94. Jiang, D. E.*; Overbury, S. H.; Dai, S. "Structures and Energetics of Pt Clusters on TiO2: Interplay between Metal-Metal Bonds and Metal-Oxygen Bonds", J. Phys. Chem. C, 116, 21880 (2012). (doi)

93. Qian, H.; Jiang, D. E.; Li, G.; Gayathri, C.; Das, A.; Gil, R. Jin, R.* "Monoplatinum Doping of Gold Nanoclusters and Catalytic Application", J. Am. Chem. Soc., 134, 16159-16162. (doi)

92. Henderson, D.*; Jiang, D. E.; Jin, Z. H.; Wu, J. Z.* " Application of Density Functional Theory to Study the Double Layer of an Electrolyte with an Explicit Dimer Model for the Solvent",  J. Phys. Chem. B, 116, 11356 (2012). (doi)

91. Hillesheim, P.; Mahurin, S. M.;* Fulvio, P.; Yeary, J.; Oyola, Y.; Jiang, D. E.; Dai, S. "Synthesis and Characterization of Thiazolium-Based Room Temperature Ionic Liquids for Gas Separations",  Ind. Chem. Eng. Res., 51, 11530 (2012). (doi)

90. Jiang, D. E.*; Jin, Z. H.; Henderson, D.; Wu, J. Z.* "Solvent Effect on the Pore-Size Dependence of an Organic Electrolyte Supercapacitor", J. Phys. Chem. Lett., 3, 1727-1731 (2012). (doi)

89. Jiang, D. E.*; Walter, M.* "The halogen analogs of thiolated gold nanoclusters." Nanoscale, 4, 4234-4239 (2012). (Invited article; doiCover Article).

88. Babarao, R.; Dai, S. Jiang, D. E.* "Nitrogen-Doped Mesoporous Carbon for Carbon Capture – A Molecular Simulation Study." J. Phys. Chem. C, 116, 7106 (2012). (doi)

87. Shao, N.; Sun, X. G.; Dai, S.; Jiang, D. E.* "Oxidation Potentials of Functionalized Sulfone Solvents for High-Voltage Li-Ion Batteries: A Computational Study." J. Phys. Chem. B, 116, 3235 (2012). (doi)

86. Feng, G.; Jiang, D. E.; Cummings, P. T.* "Curvature Effect on the Capacitance of Electric Double Layers at Ionic Liquid/Onion-like Carbon Interfaces", J. Chem. Theory Comput., 8, 1058 (2012). (doiCover Article).

85. Mahurin, S.M.*; Yeary, J. S.; Baker, S.; Jiang, D. E.; Dai, S.; Baker, G. A.* "Ring Opened Heterocycles: Promising Ionic Liquids for Gas Separation and Capture", J. Membrane Sci., 401-402, 61-67 (2012). (doi)

84. Li, F.Y.*; Jin, P.; Jiang, D. E.; Wang, L.; Zhang, S.B.; Zhao, J. J.; Chen, Z.F. "B80 and B101–103 clusters: Remarkable stability of the core-shell structures established by validated density functionals",J. Chem. Phys., 136, 074302 (2012). (doi). (#6 of the Most Cited 2012 Articles Published in The Journal of Chemical Physics as of 12 March 2013; out of 2579 papers published in JCP in 2012).

83. Li, F.Y.; Jiang, D. E.*; Zeng, X. C.; Chen, Z. F.* "Mn Monolayer Modified Rh for Syngas-to-Ethanol Conversion: A First-Principles Study." Nanoscale, 4, 1123 (2012). (doiCover Article).

82. Chai, S. H.*; Howe, J. Y.; Wang, X. Q.; Kidder, M.; Schwartz, V.; Golden, M. L.; Overbury, S. H.; Dai, S.; Jiang, D. E.* "Graphitic Mesoporous Carbon as a Support of Promoted Rh Catalysts for Hydrogenation of Carbon Monoxide to Ethanol", Carbon, 50, 1574 (2012). (doi)

81. Zhou, H.*; Ganesh, P.; Presser, V.; Wander, M.C.F.; Fenter, P.; Kent, P.R.C.; Jiang, D. E.; Chialvo, A.; McDonough, J.; Shuford, K. L.; Gogotsi, Y. " Understanding controls on interfacial wetting at epitaxial graphene: Experiment and theory", Phys. Rev. B, 85, 035406 (2012).(arXivdoi)


80. Jiang, D. E.*; Jin, Z. H.; Wu, J. Z.* "Oscillation of Capacitance inside Nanopores", Nano Lett., 11, 5373 (2011). (doi)

79. Jiang, D. E.*; Walter, M.* "Au40: A Large Tetrahedral Magic Cluster", Phys. Rev. B, 84, 193042 (2011). (doiarXiv)

78. Liao, C.; Shao, N.; Han, K. S.; Sun, X. G.*; Jiang, D. E.; Hagaman, E. W.; Dai, S.* "Physiochemical Properties of Imidazolium-derived Ionic Liquids with Different C-2 Substitutions", Phys. Chem. Chem. Phys., 13, 21503 (2011). (doi)

77. Jupally, V. R.; Kota, R.; Dornshuld, E.; Mattern, D. L.; Tschumper, G. S.; Jiang, D. E.; Dass, A.* "Inter-staple Dithiol Crosslinking in Au25(SR)18 Nanomolecules: A Combined Mass Spectrometric and Computational Study", J. Am. Chem. Soc., 133, 20258 (2011). (doi)

76. Shao, N.; Sun, X. G.; Dai, S.; Jiang, D. E.* "Electrochemical Windows of Sulfone-Based Electrolytes for High-Voltage Li-Ion Batteries." J. Phys. Chem. B, 115, 12120 (2011). (doi).

75. Wu, J. Z.*; Jiang, T.; Jiang, D. E.*; Jin, Z. H.; Henderson, D. "A classical density functional theory for interfacial layering of ionic liquids." Soft Matter, 7, 11222 (2011). (doi).          

74. Jiang, D. E.* "Staple Fitness: A Concept to Understand and Predict the Structures of Thiolated Gold Nanoclusters." Chem. Euro. J., 17, 12289 (2011). (doi).

73. Babarao, R.; Dai, S.; Jiang, D. E.* "Understanding the High Solubility of CO2 in an Ionic Liquid with the Tetracyanoborate Anion." J. Phys. Chem. B, 115, 9789 (2011). (doi).

72. Gao, X; Hodgson, J. L.; Jiang, D. E.; Zhang, S. B.; Nagase, S.; Miller, G. P.; Chen, Z.* "Open-Shell Singlet Character of Stable Derivatives of Nonacene, Hexacene and Teranthene", Org. Lett., 13, 3316 (2011). (doi).

71. Jiang, D. E.*; Overbury, S. H.; Dai, S. "Interaction of Gold Clusters with a Hydroxylated Surface." J. Phys. Chem. Lett., 2, 1211 (2011). (doi).

70. Babarao, R.; Dai, S.; Jiang, D. E.* "Effect of Pore Topology and Accessibility on Gas Adsorption Capacity in Zeolitic-Imidazolate Frameworks: Bringing Molecular Simulation Close to Experiment." J. Phys. Chem. C, 115, 8126 (2011). (doi).

69. Ganesh, P.*; Jiang, D. E.; Kent, P.R.C. "Accurate static and dynamic properties of liquid-electrolytes for Li-ion batteries from ab initio molecular dynamics." J. Phys. Chem. B, 115, 3085-3090 (2011). (doi).

68. Wang, C.M.*; Luo, X. Y.; Luo, H.M.; ; Jiang, D. E.; Li, H.R.*; Dai, S*. "Tuning the Basicity of Ionic Liquids for Equimolar CO2 Capture." Angew. Chem. Int. Ed., 50, 4918 (2011). (doi).

67. Babarao, R.; Dai, S. Jiang, D. E.* "Functionalizing Porous-Aromatic Frameworks with Polar Organic Groups for High-Capacity and Selective CO2 Separation: A Molecular Simulation Study." Langmuir, 27, 3451 (2011). (doi)

66. Jiang, D. E.*; Meng, D.; Wu, J. Z.* "Density functional theory for differential capacitance of planar electric double layers in ionic liquids ." Chem. Phys. Lett., 504, 153 (2011). (doi).

65. Pei, Y.*; Shao, N.; Li, H.; Jiang, D. E.*; Zeng, X. C.* "Hollow Polyhedral Structures in Small Gold–Sulfide Clusters." ACS Nano, 5, 1441 (2011). (doi). (Highlighted in the Feb. 14, 2011 issue of C&EN Science & Technology Concentrates).

64. Jiang, D. E.*; Dai, S. "The Role of Low-Coordinate Oxygen on Co3O4(110) in Catalytic CO Oxidation." Phys. Chem. Chem. Phys., 13, 978 (2011). (doi).

63. Gao, X. F.; Jiang, D. E.; Zhao, Y.L.; Zhang, S.B.; Chen, Z.F.* "Theoretical Insights into the Structures of Graphene Oxide and Its Chemical Conversions between Graphene." J. Comput. Theor. Nanosci., 8, 2406 (2011)  (invited review). (doi)


62. Teague, C.M.*; Dai, S.; Jiang, D. E.* "Computational Investigation of Reactive to Nonreactive Capture of Carbon Dioxide by Oxygen-Containing Lewis Bases." J. Phys. Chem. A., 114, 11761 (2010). (doi).

61. Wang, C.M.; Luo, H.M.; Jiang, D. E.; Li, H.R.*; Dai, S.* "Carbon Dioxide Capture by Superbase-Derived Protic Ionic Liquids" Angew. Chem. Int. Ed., 49, 5978 (2010). (Selected by the editor as a "Hot Paper"). (doi).

60. Wu, Z.K; Jiang, D.E.*; Lanni, E; Bier, M. E.*; Jin, R.C.* "Sequential Observation of AgnS4- (1≤ n ≤ 7) Gas Phase Clusters in MS/MS and Prediction of their Structures", J. Phys. Chem. Lett., 1, 1423 (2010). (doi)

59. Jiang, D. E.*; Walter, M.; Dai, S. "Gold Sulfide Nanoclusters: A Unique Core-in-cage Structure."  Chem. Euro. J., 16, 4999 (2010). (doi). (See the movie from a local minimum to the global minimum, high resolution ~8 MB or low resolution ~2.5MB; highlighted by the editor on the first page of the issue; highlighted in the NERSC annual report: 2008-2009).

58. Jiang, D. E.* "Understanding and Predicting Thiolated Gold Nanoclusters from First Principles." Acta Physico-Chimica Sinica, 26, 999 (2010). (Invited review). (free download; ~5MB).

57. Jiang, D. E.*; Walter, M.*; Akola, J.*. "On the Structure of Thiolate-Protected Au44 Cluster." J. Phys. Chem. C Special Issue, "Symposium on Protected Metallic Clusters, Quantum Wells, and Metal-nanocrystal Molecules", 114, 15883 (2010). (Invited article). (doi)


56. Jiang, D. E.*; Cooper, V. R.*; Dai, S. "Porous Graphene as the Ultimate Membrane for Gas Separation."Nano Lett., 9, 4019-4024 (2009). (doi). (Highlighted by NERSC, Dec. 2009).

55. Jiang, D. E.*; Chen, X. Q.; Luo, W. D.; Shelton, W. A.* "From trans-polyacetylene to zigzag-edged graphene nanoribbons." Chem. Phys. Lett., 483, 120 (2009). (doi).

54. Jiang, D. E.*; Chen, W.; Whetten, R. L.; Chen, Z.F. "What Protects the Core When the Thiolated Gold Cluster is Extremely Small?" J. Phys. Chem. C, 113, 16983 (2009). (doi).

53. Jiang, D. E.*; Whetten, R. L. "Magnetic doping of a thiolated gold superatom: First-principles density functional theory calculations."  Phys. Rev. B80, 115402 (2009). (doiarXiv).

52. Jiang, D. E.*; Whetten, R. L.; Luo, W. D.; Dai, S. "The Smallest Thiolated Gold Superatom Complexes." J. Phys. Chem. C, 113, 17291 (2009). (doi). (Cover Article).

51. Jiang, D. E.*; Dai, S. "Cis-trans Conversion of the CH3S-Au-SCH3 complex on Au(111)." Phys. Chem. Chem. Phys., 11, 8601 (2009). (doi)

50. Jiang, D. E.*; Nobusada, K.; Luo, W. D.; Whetten, R. L. "Thiolated Gold Nanowires: Metallic versus Semiconducting." ACS Nano, 3, 2351 (2009). (doi)                                 

49. Jiang, D. E.*. "Au adatom-linked CH3S-Au-SCH3 complexes on Au(111)." Chem. Phys. Lett., 477, 90 (2009). (doi)

48.  Gao, X. F.;Wang, L; Ohtsuka, Y.; Jiang, D. E.; Zhao, Y. L.; Nagase, S.*; and Z. F. Chen*. "Oxidation Unzipping of Stable Nanographenes into Joint Spin-rich Fragments." J. Am. Chem. Soc., 131, 9663 (2009).(doi).

47. Jiang, D. E.*; van Duin, A. C. T.; Goddard, W. A. III; Dai, S. "Simulating the Initial Stage of Phenolic-resin Carbonization via the ReaxFF Reactive Force Field."  J. Phys. Chem. A, 113, 6891 (2009). (doi).

46. Jiang, D. E.*; Dai, S. "Constructing Gold-thiolate Oligomers and Polymers on Au(111) Based on the Linear S-Au-S Geometry." J. Phys. Chem. C, 113, 7838 (2009). (doi)

45. Jiang, D. E.*; Dai, S. "From Superatomic Au25(SR)18- to Superatomic M@Au24(SR)18q Core-shell Clusters." Inorg. Chem., 48, 2720-2722 (2009). (doi)

44. Jiang, D. E.*; Dai, S. "Diffusion of the linear CH3S-Au-SCH3 complex on Au(111) from first principles."J. Phys. Chem. C,113, 3763 (2009). (doi

43. Jiang, D. E.*; Du, M. H.; Dai, S. "First principles study of the graphene/Ru(0001) interface." J. Chem. Phys., 130, 074705 (2009). (doiarXiv)

42. Combellas, C.; Jiang, D. E.; Kanoufi, F.; Pinson, J.; Podvorica, F. I.* "Steric effects in the reaction of aryl radicals on surfaces." Langmuir, 25, 286 (2009). (doi)


41. Jiang, D. E.*; Dai, S. "Circumacenes versus periacenes: HOMO-LUMO gap and transition from nonmagnetic to magnetic ground state with size." Chem. Phys. Lett., 466, 72 (2008). (doi)

40. Sumpter, B. G.*; Jiang, D. E.; Meunier, V. "New Insight into Carbon Nanotube Electronic Structure Selectivity." Small, 4, 2035 (2008). (doi)

39. Jiang, D. E.*; Luo, W. D.; Tiago, M. L.; Dai, S. "In Search of a Structural Model for a Thiolate-protected Au38 Cluster." J. Phys. Chem. C, 112, 13905 (2008). (doi).

38. Jiang, D. E.*; Dai, S. "First principles molecular dynamics simulation of a task-specific ionic liquid based on silver-olefin complex: atomistic insights into a separation process." J. Phys. Chem. B, 112, 10202-10206 (2008). (doi)

37. Wang, X. Q.; Jiang, D. E.; Dai, S.* "Surface Modification of Ordered Mesoporous Carbons via 1,3-Dipolar Cycloaddition of Azomethine Ylides." Chem. Mater., 20, 4800 (2008). (doi).

36. Custelcean, R*; Jiang, D. E.; Hay, B. P.; Luo, W. S.; Gu, B. H. "Hydrogen-Bonded Helices for Anion Binding and Separation." Crys. Growth Des., 8, 1909 (2008). (cover articledoi)

35. Jiang, D. E.*; Dai, S. "Spin States of Zigzag-edged Möbius Graphene Nanoribbons from First Principles." J. Phys. Chem. C112, 5348 (2008). (doi)

34. Jiang, D. E.*; Tiago, M. L.; Luo, W. D.; Dai, S. "The 'Staple' Motif: A Key to Stability of Thiolate-Protected Gold Nanoclusters." J. Am. Chem. Soc., 130, 2777-2779 (2008). (doi)

33. Custelcean, R*; Remmy, P.; Bonnesson, P. V.; Jiang, D. E.; Moyer, B. A. "Sulfate Recognition by Persistent Crystalline Capsules with Rigidified Hydrogen Bonding Cavities."Angew. Chem. Int. Ed., 47, 1866 (2008). (doi)

32. Huang, J. F.; Luo, H. M.; Liang, C. D.; Jiang, D. E.; Dai, S.* "Advanced Liquid Membranes Based on Novel Ionic Liquids for Selective Separation of Olefin/Paraffin via Olefin-Facilitated Transport." Ind. Chem. Eng. Res., 47, 881 (2008) (doi).

31. Jiang, D. E.*; Dai, S. “Electronic ground state of higher acenes.” J. Phys. Chem. A, 112, 332 (2008). (doi)


30. Chen, Z. F.*; Jiang, D. E.*; Lu, X.; Bettinger, H. F.; Dai, S.; Schleyer, P. v. R.; Houk, K. N. "Open-Shell Singlet Character of Cyclacenes and Short Zigzag Nanotubes." Org. Lett., 9, 5449 (2007). (doi)

29. Jiang, D. E.*; Sumpter, B. G.; Dai, S. “First principles study of magnetism in nanographenes.” J. Chem. Phys., 127, 124703 (2007). (doiarXiv; selected for the October 8, 2007 issue of Virtual Journal of Nanoscale Science & Technology by American Institute of Physics; Top 20 Most Downloaded Articles of Journal of Chemical Physics in October 2007Top 20 Most Downloaded Articles of Journal of Chemical Physics in October 2010).

28. Jiang, D. E.*; Sumpter, B. G.; Dai, S. “Unique chemical reactivity of a graphene nanoribbon’s zigzag edge.” J. Chem. Phys., 126, 134701 (2007). (doiarXiv)


27. Jiang, D. E.*; Sumpter, B. G.; Dai, S. “How do aryl groups attach to a graphene sheet?” J. Phys. Chem. B (Lett.) 110, 23628 (2006). (doi)                                                      

26. Jiang, D. E.*; Sumpter, B. G.; Dai, S. “Structure and bonding between an aryl group and metal surfaces.” J. Am. Chem. Soc., 128, 6030-6031 (2006). (doi)

25. Jiang, D. E.*; Sumpter, B. G.; Dai, S. “Olefin adsorption on silica-supported silver salts – A DFT study.”Langmuir, 22, 5716 (2006). (doi)

At UCLA and Princeton

24. Johnson, D.; Jiang, D. E.; Carter, E. A.* “Structure, Magnetism, and Adhesion at Cr/Fe Interfaces from Density Functional Theory.” Surf. Sci., 601, 609 (2007). (doi)

23. Jiang, D. E.; Carter, E. A.* “Prediction of a Highly Activated State of CO Adsorbed on an Al/Fe(100) Bimetallic Surface.” J. Phys. Chem. B, 110, 22213 (2006). (doi)

22. Jiang, D. E.; Carter, E. A.* “First-principles study of the interfacial adhesion between SiO2 and MoSi2.” Phys. Rev. B, 72, 165410 (2005). (doi)

21. Jiang, D. E.; Carter, E. A.* “Effects of Alloying on the Chemistry of CO and H2S on Fe Surfaces.” J. Phys. Chem. B, 109, 20469 (2005). (doi)

20. Jiang, D. E.; Carter, E. A.* “Prediction of strong adhesion at the MoSi2/Fe interface.” Acta Mater., 53, 4489 (2005).(doi)

19. Jiang, D. E.; Carter, E. A.* “First principles study of H2S adsorption and dissociation on Fe(110).” Surf. Sci., 583, 60 (2005). (doi)

18. Jiang, D. E.; Carter, E. A.* “Carbon atom adsorption on and diffusion into Fe(110) and Fe(100) from first principles.” Phys. Rev. B, 71, 45402 (2005). (doi)

17. Jiang, D. E.; Carter, E. A.* “First principles study of H2S adsorption and dissociation on Fe(100).” J. Phys. Chem. B, 108, 19140 (2004). (doi)

16. Jiang, D. E.; Carter, E. A.* “Adsorption and dissociation of CO on Fe(110) from first principles.” Surf. Sci., 570, 167 (2004). (doi)

15. Jiang, D. E.; Carter, E. A.* “First principles assessment of ideal fracture energies of materials with mobile impurities: implications for hydrogen embrittlement of metals.” Acta Mater., 52, 4801 (2004). (doi)

14. Jiang, D. E.; Carter, E. A.* “Diffusion of interstitial hydrogen into and through bcc Fe from first principles.” Phys. Rev. B, 70, 064102 (2004). (doi)

13. Jiang, D. E.; Carter, E. A.* “Carbon dissolution and diffusion in ferrite and austenite from first principles.”Phys. Rev. B, 67, 214103 (2003). (doi)

12.Jiang, D. E.; Carter, E. A.* “Structures and energetics of adsorbed hydrogen on Fe(110) from first principles.” Surf. Sci., 547, 85 (2003). (doi)


11. Zhao, B.*; Jiang, D. E.; Xie, Y. “Dispersion of Na2CO3 on gamma-Al2O3 and the threshold effect in flue-gas desulphurization.” Fuel, 81, 1565 (2002). (doi)

10. Huang, X.; Huang, H.*; Jiang, D. E.; Zhao, B. “Investigation of the Structure of gamma-Al2O3-Supported MgO by Surface Extended Energy Loss Fine Structure.” J. Phys. Chem. A, 106, 2815 (2002). (doi)

9. Jiang, D. E.; Zhao, B.*; Xie, Y.; Pan, G.; Ran, G.; Min, E. “Structure and basicity of gamma-Al2O3-supported MgO and its application to mercaptan oxidation.” Appl. Catal. A, 219, 69 (2001). (doi)

8. Jiang, D. E.; Zhao, B.; Xie, Y.* “Studies on the performance of K2CO3/gamma-Al2O3 for SO2adsorption.” Chem. J. Chinese Univ., 22, 1741 (2001). (doi)

7. Zhu, Y.*; Zhuang, W.; Jiang, D. E.; Xie, Y. “Basicity and dispersion state of alkaline earth metal compounds on the surface of ZrO2.” Chinese J. Catal., 21, 52 (2000). (abstract)

6. Jiang, D. E.; Zhao, B.*; Huang, H.; Xie, Y.; Pan, G.; Ran, G.; Min, E. “Dispersion of cobalt(II) phthalocyaninetetrasulfonate on active carbon.” Appl. Catal. A, 192, 1 (2000). (doi)

5. Jiang, D. E.; Pan, G.; Zhao, B.*, Ran, G.; Xie, Y.; Min, E. “Preparation of ZrO2-supported MgO with high surface area and its use in mercaptan oxidation of jet fuel.” Appl. Catal. A, 201, 169 (2000). (doi)

4. Huang, X.; Huang, H.*; Jiang, D. E.; Zhao, B. “Investigation of the Structures of Mg-Al Mixed Oxides by SEELFS.” Acta Chimica Sinica, 58, 909 (2000). (abstract)

3. Jiang, D. E.; Zhao, B.*; Xie, Y. “Thermal decomposition behavior of Mg(NO3)2 on gamma-Al2O3 and basicity of MgO/gamma-Al2O3.” Acta Physico-Chimica Sinica, 16, 105 (2000). (abstract)

2. Jiang, D. E.; Zhao, B.; Xie, Y.* “Recent Developments in Removal of H2S and SO2 by Adsorption.” Chemistry (Huaxue Tongbao), (2), 25 (2000). (abstract in Chinese)

1.Wang, X.; Zhao, B.; Jiang, D. E.; Xie, Y.* “Monolayer dispersion of MoO3, NiO and their precursors on gamma-Al2O3.” Appl. Catal. A 188, 201 (1999).  (doi)