Publications

Peer-reviewed publications of research supported in part or in whole under an EFRC are listed below. Publications are ordered first by year, then alphabetically by EFRC acronym, and finally alphabetically by first author. Links to the DOI and associated EFRC appear at the end of each citation. The publication list is updated periodically; the last such update was August 19, 2013.

1201.Stanev, V.G.; and Koshelev, A.E.  Anomalous proximity effects at the interface of s- and s±- superconductors  Phys. Rev. B, 86, 174515 (2012).  [DOI: 10.1103/PhysRevB.86.174515External link] [CES]
1202.Stanev, V.  Model of collective modes in three-band superconductors with repulsive interband interactions  Phys. Rev. B, 85, 174520 (2012).  [DOI: 10.1103/PhysRevB.85.174520External link] [CES]
1203.Torchetti, D.A.; Imai, T.; Lei, H.C.; and Petrovic, C.  NMR characterization of sulphur substitution effects in the K{x}Fe{2−y}Se{2−z}S{z} high-T{c} superconductor  Phys. Rev. B, 85, 144516 (2012).  [DOI: 10.1103/PhysRevB.85.144516External link] [CES]
1204.Tsvelik, Alexei  Model description of the supersolid state in YBa{2}Cu{3}O{6+x}  Physical Review B, 86, 220508(R) (2012).  [DOI: 10.1103/PhysRevB.86.220508External link] [CES]
1205.Vakaryuk, V.; Stanev, V.; Lee, W.-C.; and Levchenko, A.  Topological Defect-Phase Soliton and the Pairing Symmetry of a Two-Band Superconductor: Role of the Proximity Effect  Phys. Rev. Lett., 109, 227003 (2012).  [DOI: 10.1103/PhysRevLett.109.227003External link] [CES]
1206.Wen, J.; Jie, Q. ; Li, Q.; Hucker, M.; v. Zimmermann, M.; Han, S.J.; Xu, Z.; Singh, D.K.; Konik, R.M.; Zhang, L.; Gu, G.; and Tranquada, J.M.  Uniaxial linear resistivity of superconducting La{1.905}Ba{0.095}CuO{4} induced by an external magnetic field  Physical Review B, 85, 134513 (2012).  [DOI: 10.1103/PhysRevB.85.134513External link] [CES]
1207.Wen, J.; Xu, Z.; Xu, G.; Jie, Q.; Hucker, M.; Zheludev, A.; Tian, W.; Winn, B.L.; Zaretsky, J.L.; Singh, D.K.; Hong, T.; Li, Q.; Gu, G.; and Tranquada, J.M.  Probing the connections between superconductivity, stipe order, and structure in La{1.905}Ba{0.095}Cu{1-y}Zn{y}O{4}  Physical Review B, 85, 134512 (2012).  [DOI: 10.1103/PhysRevB.85.134512External link] [CES]
1208.Araujo, C. Moyses; Simone, D.; Konezny, Steven J; Shim, Aaron; Crabtree, Robert H; Soloveichik, Grigorii; and Batista, Victor S.  Fuel selection for a regenerative organic fuel cell/flow battery: thermodynamic considerations  Energy & Environmental Science, 5, 9534 – 9542 (2012).  [DOI: 10.1039/C2EE22749EExternal link] [CETM]
1209.Araujo, C. Moyses; Doherty, Mark D.; Konezny, Steven J; Luca, Oana R; Usyatinsky, Alex; Grade, Hans; Lobkovsky, Emil B.; Soloveichik, Grigorii; Crabtree, Robert H; and Batista, Victor S.  Tuning redox potentials of bis(imino)pyridine cobalt complexes: an experimental and theoretical study involving solvent and ligand   Dalton Transactions, 41, 3562 - 3573 (2012).  [DOI: 10.1039/C2DT12195FExternal link] [CETM]
1210.Batista, Victor S.; Crabtree, Robert H; Konezny, Steven J; Luca, Oana R; and Praetorius, Jeremy M.  Oxidative Functionalization of Benzylic C-H Bonds by DDQ   New J. Chem., 36, 1141 - 1144 (2012).  [DOI: 10.1039/c2nj40021aExternal link] [CETM]
1211.Crabtree, Robert H  Resolving Heterogeneity Problems and Impurity Artifacts in Operationally Homogeneous Transition Metal Catalysts  Chem. Rev., 112, 1536–1554 (2012).  [DOI: 10.1021/cr2002905External link] [CETM]
1212.Konezny, Steven J; Doherty, Mark D.; Luca, Oana R; Crabtree, Robert H; Soloveichik, Grigorii; and Batista, Victor S.  Reduction of Systematic Uncertainty in DFT Redox Potentials of Transition-Metal Complexes  J. Phys. Chem C, 116, 6349–6356 (2012).  [DOI: 10.1021/jp300485tExternal link] [CETM]
1213.Luca, Oana R.; Blakemore, James D; Konezny, Steven J; Praetorius, Jeremy M.; Schmeier, Timothy J.; Hunsinger, Glendon B.; Batista, Victor S.; Brudvig, Gary W.; Hazari, Nilay; and Crabtree, Robert H  Organometallic Ni Pincer Complexes for the Electrocatalytic Production of Hydrogen  Inorg. Chem., 51, 8704–8709 (2012).  [DOI: 10.1021/ic300009aExternal link] [CETM]
1214.Luca, Oana R; Konezny, Steven J; Blakemore, James D; Colosi, Dominic M.; Saha, Shubhro; Brudvig, Gary W.; Batista, Victor S.; and Crabtree, Robert H  A tridentate nickel pincer for aqueous electrocatalytic hydrogen production  New J. Chem., 36, 1149 – 1152 (2012).  [DOI: 10.1039/C2NJ20912HExternal link] [CETM]
1215.Balhoff, Matthew T.; Daniel, Sanchez-Rivera; Kwok, Alan; Mehmani, Yashar; and Prodanovic, Masa  Numerical algorithms for network modeling of yield stress and other non-newtonian fluids in porous media  Transp. Porous Media, , (2012).  [DOI: 10.1007/s11242-012-9956-5External link] [CFSES]
1216.Cygan, Randall T; Romanov, Vyacheslav N.; and Myshakin, Evgeniy M.  Molecular Simulation of Carbon Dioxide Capture by Montmorillonite Using an Accurate and Flexible Force Field  The Journal of Physical Chemistry C, 116 (24), pp 13079–13091 (2012).  [DOI: 10.1021/jp3007574External link] [CFSES]
1217.Davison, Scott M.; Yoon, Hongkyu; and Martinez, Mario J.  Pore scale analysis of the impact of mixing-induced reaction on viscosity variation  Adv. Water Resour., 38, 70-80 (2012).  [DOI: 10.1016/j.advwatres.2011.12.014External link] [CFSES]
1218.Ganis, Benjamin; Pencheva, Gergina; Wheeler, Mary F.; Wildey, Tim; and Yotov, Ivan  A Frozen Jacobian Multi-scale Mortar Preconditioner for Nonlinear Interface Operators. Multiscale Modeling and Simulation  Multiscale Modeling and Simulation, 10, No 3, 853-873 (2012).  [DOI: 10.1137/110826643External link] [CFSES]
1219.Kirk, Matthew F.; Santillan, Eugenio F.U.; McGrath, Lucas K; and Altman, Susan J.  Variation in hydraulicconductivity with decreasingpH in abiologically-cloggedporous medium  International Journal of Greenhouse Gas Control, 11, 133-140 (2012).  [DOI: 10.1016/j.ijggc.2012.08.003External link] [CFSES]
1220.Leung, Juliana Y.; and Srinivasan, Sanjay  Scale-up of mass transfer and recovery performance in heterogeneous reservoirs  Journal of Petroleum Science and Engineering, 86-87, 71-86 (2012).  [DOI: 10.1016/j.petrol.2012.03.010External link] [CFSES]
1221.Mehmani, Yashar; Sun, Tie; Balhoff, M. T.; Eichhubl, P; and Bryant, S. L.  Multiblock Pore-Scale Modeling and Upscaling of Reactive Transport: Application to Carbon Sequestration  Transport in Porous Media, 95, 305-326 (2012).  [DOI: 10.1007/s11242-012-0044-7External link] [CFSES]
1222.Mikelic`, Andro; and Wheeler, Mary F.  Convergence of iterative coupling for coupled flow and geomechanics  Computational Geosciences, , (2012).  [DOI: 10.1007/s10596-012-9318-yExternal link] [CFSES]
1223.Mikelic`, Andro; and Wheeler, Mary F.  On the interface law between a deformable porous medium containing a viscous fluid and an elastic body  Mathematical Models & Methods in Applied Sciences, 22, 1250031-1 - 1250031-32 (2012).  [DOI: 10.1142/S0218202512500315External link] [CFSES]
1224.Prigiobbe, Valentina; Hesse, Marc A.; and Bryant, Steven L.  Fast strontium transport induced by hydrodynamic dispersion and pH-dependent sorption  Geophysical Research Letters, 39, 5 (2012).  [DOI: 10.1029/2012GL053146External link] [CFSES]
1225.Prigiobbe, Valentina; Hesse, Marc A.; and Bryant, Steven L.  Anomalous reactive transport in the framework of the theory of chromatography   Transp. Porous Media, 93, 127-145 (2012).  [DOI: 10.1007/s11242-012-9947-6External link] [CFSES]
1226.Sun, Tie; Mehmani, Yashar; and Balhoff, Matthew T.  Hybrid Multiscale Modeling through Direct Substitution of Pore-Scale Models into Near-Well Reservoir Simulators  Energy and Fuels, 26, 5828–5836 (2012).  [DOI: 10.1021/ef301003bExternal link] [CFSES]
1227.Sun, Tie; Mehmani, Yashar; Bhagmane, Jaideep; and Balhoff, Matthew T.  Pore to continuum upscaling of permeability in heterogeneous porous media using mortars  Int. J. Oil, Gas Coal Technol., 5, 249 - 266 (2012).  [DOI: 10.1504/IJOGCT.2012.046323External link] [CFSES]
1228.Travakoli, Reza; Pencheva, Gergina; Wheeler, Mary F.; and Ganis, Benjamin  A parallel ensemble-based framework for reservoir history matching and uncertainty characterization  Computational Geosciences, 17, 83 - 97 (2012).  [DOI: 10.1007/s10596-012-9315-1External link] [CFSES]
1229.Wang, Lichun; Cardenas, M. Bayani; Deng, Wen; and Bennett, Phillip C.  Theory for dynamic longitudinal dispersion in fractures and rivers with Poiseuille flow  Geophys. Res. Lett., 39, 10.1029/2011gl050831 (2012).  [DOI: 10.1029/2011gl050831External link] [CFSES]
1230.Wheeler, M. F.; Xue, G. R.; and Yotov, I.  Accurate Cell-Centered Discretizations for Modeling Multiphase Flow in Porous Media on General Hexahedral and Simplicial Grids  SPE Journal, 17 Number 3, 779-793 (2012).  [DOI: 10.2118/141534-PAExternal link] [CFSES]
1231.Wheeler, Mary F.; Xue, Guangri; and Yotov, Ivan   A multiscale mortar multipoint flux mixed finite element method   Math. Modell. Numer. Anal., 46, 759-796 (2012).  [DOI: 10.1051/m2an/2011064External link] [CFSES]
1232.Wheeler, M. F.; Xue, G. R.; and Yotov, I.  A multipoint flux mixed finite element method on distorted quadrilaterals and hexahedra  Numerische Mathematik, 121, 165-204 (2012).  [DOI: 10.1007/s00211-011-0427-7External link] [CFSES]
1233.Wheeler, M. F.; Xue, G.; and Yotov, I.  Local Velocity Postprocessing for Multipoint Flux Methods on General Hexahedra  International Journal of Numerical Analysis and Modeling, 9, 607-627 (2012).  [DOI:External link] [CFSES]
1234.Yoon, Hongkyu; and McKenna, Sean A.  Highly parameterized inverse estimation of hydraulic conductivity and porosity in a three-dimensional, heterogeneous transport experiment  Water Resources Research, 48, W10536 (2012).  [DOI: 10.1029/2012WR012149External link] [CFSES]
1235.Yoon, K. Y.; Li, Z. C.; Neilson, B. M.; Lee, W.; Huh, C.; Bryant, S. L.; Bielawski, C. W.; and Johnston, K. P.  Effect of Adsorbed Amphiphilic Copolymers on the Interfacial Activity of Superparamagnetic Nanoclusters and the Emulsification of Oil in Water  Macromolecules, 45 (12), 5157–5166 (2012).  [DOI: 10.1021/ma202511bExternal link] [CFSES]
1236.Yoon, Hongkyu; Valocchi, Albert J.; Werth, Charles J.; and Dewers, Thomas  Pore-scale simulation of mixing-induced calcium carbonate precipitation and dissolution in a microfluidic pore network  Water Resour. Res., 48, (2012).  [DOI: 10.1029/2011wr011192External link] [CFSES]
1237.Zhang, Rui; Sen, Mrinal K; Phan, Son; and Srinivasan, Sanjay  Stochastic and deterministic seismic inversion methods for thin-bed resolution  Journal of Geophysics and Engineering, 9 Number 5, 611 - 618 (2012).  [DOI: 10.1088/1742-2132/9/5/611External link] [CFSES]
1238.Zhang, Rui; Ghosh, Ranjana; Sen, Mrinal K; and Srinivasan, Sanjay  Time-lapse surface seismic inversion with thin bed resolution for monitoring CO2 sequestration: A case study from Cranfield, Mississippi  International Journal of Greenhouse Gas Control, , 9 (2012).  [DOI: 10.1016/j.ijggc.2012.08.015External link] [CFSES]
1239.Abouelnasr, Mahmoud K.F.; and Smit, Berend  Diffusion in confinement: kinetic simulations of self- and collective diffusion behavior of adsorbed gases  Phys. Chem. Chem. Phys., 14, 11600-11609 (2012).  [DOI: 10.1039/c2cp41147dExternal link] [CGS]
1240.Blinova, Natalia V.; and Svec, Frantisek  Functionalized polyaniline-based composite membranes with vastly improved performance for separation of carbon dioxide from methane  J. Membr. Sci., 423-424, 514–521 (2012).  [DOI: 10.1016/j.memsci.2012.09.003External link] [CGS]
1241.Blinova, Natalia V.; Stejskal, Jaroslav; Frechet, Jean M.J.; and Svec, Frantisek  Effect of Reaction Conditions on Film Morphology of Polyaniline Composite Membranes for Gas Separation  J. Polym. Sci. A, Polym. Chem., 50, 3077-3085 (2012).  [DOI: 10.1002/pola.26093External link] [CGS]
1242.Bloch, Eric D; Queen, Wendy L; Krishna, Rajamani; Zadrozny, Joseph M.; Brown, Craig M; and Long, Jeffrey R  Hydrocarbon Separations in a Metal-Organic Framework with Open Iron(II) Coordination Sites   Science, 335, 1606-1610 (2012).  [DOI: 10.1126/science.1217544External link] [CGS]
1243.Chmelik, Christian; van Baten, Jasper M; and Krishna, Rajamani  Hindering effects in diffusion of CO2/CH4 mixtures in ZIF-8 crystals   J. Membr. Sci., 397, 87-91 (2012).  [DOI: 10.1016/j.memsci.2012.01.013External link] [CGS]
1244.Deng, Hexiang; Grunder, Sergio; Cordova, Kyle E.; Valente, Cory; Furukawa, Hiroyasu; Hmadeh, Mohamad; Gándara, Felipe; Whalley, Adam C.; Liu, Zheng; Asashina, Shunsuke; Kazumori, Hiroyoshi; O'Keeffe, Michael; Terasaki, Osamu; Stoddart, J. Fraser; and Yaghi, Omar M.  Large-Pore Apertures in a Series of Metal-Organic Frameworks  Science, 336, 1018-1023 (2012).  [DOI: 10.1126/science.1220131External link] [CGS]
1245.Dzubak, Allison; Lin, Li-Chiang; Kim, Jihan; Swisher, Joe A; Poloni, Roberta; Maximoff, Sergey N; Smit, Berend; and Gagliardi, Laura  Ab-initio Carbon Capture in Open-Site Metal Organic Frameworks  Nat. Chem., 4, 810-816 (2012).  [DOI: 10.1038/NCHEM.1432External link] [CGS]
1246.Feng, Dawei; Gu, Zhi-Yuan; Li, Jian-Rong; Jiang, Hai-Long; Wei, Zhangwen; and Zhou, Hong-Cai  Zirconium-Metalloporphyrin PCN-222: Mesoporous Metal–Organic Frameworks with Ultrahigh Stability as Biomimetic Catalysts  Angew. Chem. Int. Ed., 51, 10307–10310 (2012).  [DOI: 10.1002/anie.201204475External link] [CGS]
1247.Gao, Qian; Xie, Ya-Bo; Li, Jian-Rong; Yuan, Daqiang; Yakovenko, Andrey A; Sun, Ji-Hong; and Zhou, Hong-Cai  Tuning the Formations of Metal–Organic Frameworks by Modification of Ratio of Reactant, Acidity of Reaction System, and Use of a Secondary Ligand  Cryst. Growth Des., 12, 281-288 (2012).  [DOI: 10.1021/cg201059dExternal link] [CGS]
1248.Herm, Zoey R; Krishna, Rajamani; and Long, Jeffrey R  CO2/CH4, CH4/H2 and CO2/CH4/H2 Separations at High Pressures Using Mg2(dobdc)  Microporous Mesoporous Mater., 151, 481-487 (2012).  [DOI: 10.1016/j.micromeso.2011.09.004External link] [CGS]
1249.Jiang, Hai-Long; Feng, Dawei; Liu, Tian-Fu; Li, Jian-Rong; and Zhou, Hong-Cai  Pore Surface Engineering with Controlled Loadings of Functional Groups via Click Chemistry in Highly Stable Metal–Organic Frameworks  J. Am. Chem. Soc, 134, 14690–14693 (2012).  [DOI: 10.1021/ja3063919External link] [CGS]
1250.Kim, Jihan; Lin, Li-Chiang; Swisher, Joseph A.; Haranczyk, Maciej; and Smit, Berend  Predicting Large CO2 Adsorption in Aluminosilicate Zeolites for Postcombustion Carbon Dioxide Capture  J. Am. Chem. Soc., 134, 18940–18943 (2012).  [DOI: 10.1021/ja309818uExternal link] [CGS]
1251.Kim, Jihan; and Smit, Berend  Efficient Monte Carlo Simulations of Gas Molecules Inside Porous Materials  J. Chem. Theory Comput., 8, 2336-2343 (2012).  [DOI: 10.1021/ct3003699External link] [CGS]
1252.Kim, Jihan; Lin, Li-Chiang; Martin, Richard L.; Swisher, Joe A; Haranczyk, Maciej; and Smit, Berend  Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation  Langmuir, 28, 11914–11919 (2012).  [DOI: 10.1021/la302230zExternal link] [CGS]
1253.Kim, Jihan; Martin, Richard L.; Rubel, Oliver; Haranczyk, Maciej; and Smit, Berend  High-throughput Characterization of Porous Materials Using Graphics Processing Units  J. Chem. Theory Comput., 8, 1684-1693 (2012).  [DOI: 10.1021/ct200787vExternal link] [CGS]
1254.Kong, Xueqian; Scott, Eric; Ding, Wen; Mason, Jarad A; Long, Jeffrey R; and Reimer, Jeffrey A.  CO2 Dynamics in a Metal–Organic Framework with Open Metal Sites  J. Am. Chem. Soc, 134, 14341–14344 (2012).  [DOI: 10.1021/ja306822pExternal link] [CGS]
1255.Krishna, Rajamani  Diffusion in porous crystalline materials  Chem. Soc. Rev., 41, 3099-3118 (2012).  [DOI: 10.1039/C2CS15284CExternal link] [CGS]
1256.Krishna, Rajamani; and van Baten, Jasper M  A comparison of the CO2 capture characteristics of zeolites and metal–organic frameworks  Sep. Purif. Technol., 87, 120-126 (2012).  [DOI: 10.1016/j.seppur.2011.11.031External link] [CGS]
1257.Krishna, Rajamani; and van Baten, Jasper M  Investigating the validity of the Bosanquet formula for estimation of diffusivities in mesopores  Chem. Eng. Sci., 69, 684-688 (2012).  [DOI: 10.1016/j.ces.2011.11.026External link] [CGS]
1258.Li, Jian-Rong; Sculley, Julian; and Zhou, Hong-Cai  Metal-Organic Frameworks for Separations  Chem. Rev., 112, 869-932 (2012).  [DOI: 10.1021/cr200190sExternal link] [CGS]
1259.Lin, Li-Chiang; Berger, Adam H.; Martin, Richard L.; Kim, Jihan; Swisher, Joe A; Jariwala, Kuldeep; Rycroft, Chris; Bhown, Abhoyjit S.; Deem, Michael W.; Haranczyk, Maciej; and Smit, Berend  In Silico Screening of Carbon Capture Materials  Nat. Mater., 11, 633-641 (2012).  [DOI: 10.1038/NMAT3336External link] [CGS]
1260.Liu, Tian-Fu; Chen, Ying-Pin; Yakovenko, Andrey A; and Zhou, Hong-Cai  Interconversion between Discrete and a Chain of Nanocages: Self-Assembly via a Solvent-Driven, Dimension-Augmentation Strategy  J. Am. Chem. Soc., 134, 17358–17361 (2012).  [DOI: 10.1021/ja306150xExternal link] [CGS]
1261.Liu, Yangyang; Wang, Zhiyong U.; and Zhou, Hong-Cai  Recent advances in carbon dioxide capture with metal-organic frameworks  Greenhouse Gas Sci. Technol., 2, 239–259 (2012).  [DOI: 10.1002/ghg.1296External link] [CGS]
1262.Lu, Weigang; Sculley, Julian; Yuan, Daqiang; Krishna, Rajamani; Wei, Zhangwen; and Zhou, Hong-Cai  Polyamine-Tethered Porous Polymer Networks for Carbon Dioxide Capture from Flue Gas  Angew. Chem. Int. Ed., 51, 7480–7484 (2012).  [DOI: 10.1002/anie.201202176External link] [CGS]
1263.Lu, Weigang; Yuan, Daqiang; Makal, Trevor A; Li, Jian-Rong; and Zhou, Hong-Cai  A Highly Porous and Robust (3,3,4)-Connected Metal-Organic Framework Assembled with a 90°-Bridging-Angle-Embedded Octa-carboxylate Ligand  Angew. Chem. Int. Ed., 51, 1580-1584 (2012).  [DOI: 10.1002/anie.201106615External link] [CGS]
1264.Makal, Trevor A; Li, Jian-Rong; Lu, Weigang; and Zhou, Hong-Cai  Methane storage in advanced porous materials  Chem. Soc. Rev., 41, 7761-7779 (2012).  [DOI: 10.1039/C2CS35251FExternal link] [CGS]
1265.Martin, Richard L.; Willems, Thomas F; Lin, Li-Chiang; Kim, Jihan; Swisher, Joseph A.; Smit, Berend; and Haranczyk, Maciej  Similarity-Driven Discovery of Zeolite Materials for Adsorption-Based Separations  ChemPhysChem., 13, 3595 – 3597 (2012).  [DOI: 10.1002/cphc.201200554External link] [CGS]
1266.Martin, Richard; Smit, Berend; and Haranczyk, Maciej  Addressing challenges of identifying geometrically diverse sets of crystalline porous materials  J. Chem. Inf. Model., 52, 308-318 (2012).  [DOI: 10.1021/ci200386xExternal link] [CGS]
1267.McDonald, Thomas M; Lee, Woo Ram; Mason, Jarad A; Wiers, Brian M.; Hong, Changyi Seop; and Long, Jeffrey R  Capture of Carbon Dioxide from Air and Flue Gas in the Alkylamine-Appended Metal-Organic Framework mmen-Mg2(dobpdc)  J. Am. Chem. Soc, 134, 7056-7065 (2012).  [DOI: 10.1021/ja300034jExternal link] [CGS]
1268.Morris, William; Volosskiy, Boris; Demir, Selcuk; Gándara, Felipe; McGrier, Psaras L.; Furukawa, Hiroyasu; Cascio, Duilio; Stoddart, J. Fraser; and Yaghi, Omar M.  Synthesis, Structure, and Metalation of Two New Highly Porous Zirconium Metal-Organic Frameworks  Inorg. Chem., 51, 6443-6445 (2012).  [DOI: 10.1021/ic300825sExternal link] [CGS]
1269.Park, Jinhee; Wang, Zhiyong U.; Sun, Lin-Bing; Chen, Ying-Pin; and Zhou, Hong-Cai  Introduction of Functionalized Mesopores to Metal–Organic Frameworks via Metal–Ligand–Fragment Coassembly  J. Am. Chem. Soc., 134, 20110–20116 (2012).  [DOI: 10.1021/ja3085884External link] [CGS]
1270.Park, Jinhee; Li, Jian-Rong; Chen, Ying-Pin; Yu, Jiamei; Yakovenko, Andrey A; Wang, Zhiyong U.; Sun, Lin-Bing; Balbuena, Perla B; and Zhou, Hong-Cai  A versatile metal–organic framework for carbon dioxide capture and cooperative catalysis  Chem. Commun., 48, 9995-9997 (2012).  [DOI: 10.1039/C2CC34622BExternal link] [CGS]
1271.Park, Jinhee; Yuan, Daqiang; Pham, Khanh T.; Li, Jian-Rong; Yakovenko, Andrey A; and Zhou, Hong-Cai  Reversible Alteration of CO2 Adsorption upon Photochemical or Thermal Treatment in a Metal-Organic Framework  J. Am. Chem. Soc, 134, 99-102 (2012).  [DOI: 10.1021/ja209197fExternal link] [CGS]
1272.Park, Jinhee; Li, Jian-Rong; Sanudo, E. Carolina; Yuan, Daqiang; and Zhou, Hong-Cai  A Porous Metal-Organic Framework with Helical Chain Building Units Exhibiting Facile Transition from Micro- to Meso-porosity  Chem. Commun., 48, 883-885 (2012).  [DOI: 10.1039/C1CC16261FExternal link] [CGS]
1273.Poloni, Roberta; Smit, Berend; and Neaton, Jeffrey B.  CO2 Capture by Metal-Organic Frameworks with van der Waals Density Functionals  J. Phys. Chem. A, 116, 4957-4964 (2012).  [DOI: 10.1021/jp302190vExternal link] [CGS]
1274.Poloni, Roberta; Smit, Berend; and Neaton, Jeffrey B.  Ligand-Assisted Enhancement of CO2 Capture in Metal−Organic Frameworks  J. Am. Chem. Soc, 134, 6714-6719 (2012).  [DOI: 10.1021/ja2118943External link] [CGS]
1275.Poloni, Roberta; San Miguel, Alfonso; and Fernandez-Serra, Maria V.  A first-principles study of the effect of charge doping on the 1D polymerization of C60  J. Phys.: Condens. Matter, 24, 095501 (2012).  [DOI: 10.1088/0953-8984/24/9/095501External link] [CGS]
1276.Sculley, Julian; and Zhou, Hong-Cai  Enhancing Amine-Supported Materials for Ambient Air Capture  Angew. Chem. Int. Ed., 51, 12660–12661 (2012).  [DOI: 10.1002/anie.201207495External link] [CGS]
1277.Sumida, Kenji; Rogow, David L; Mason, Jarad A; McDonald, Thomas M; Bloch, Eric D; Herm, Zoey R; Bae, Tae-Hyun; and Long, Jeffrey R  Carbon Dioxide Capture in Metal-Organic Frameworks  Chem. Rev., 112, 724-781 (2012).  [DOI: 10.1021/cr2003272External link] [CGS]
1278.Sun, Lin-Bing; Li, Jian-Rong; Lu, Weigang; Gu, Zhi-Yuan; Luo, Zhiping; and Zhou, Hong-Cai  Confinement of Metal–Organic Polyhedra in Silica Nanopores  J. Am. Chem. Soc, 134, 15923–15928 (2012).  [DOI: 10.1021/ja3063925External link] [CGS]
1279.Sun, Lin-Bing; Li, Jian-Rong; Park, Jinhee; and Zhou, Hong-Cai  Cooperative Template-Directed Assembly of Mesoporous Metal–Organic Frameworks  J. Am. Chem. Soc, 134, 126-129 (2012).  [DOI: 10.1021/ja209698fExternal link] [CGS]
1280.Willems, Thomas F; Rycroft, Chris; Kazi, Michael; Meza, Juan Colin; and Haranczyk, Maciej  Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials  Microporous Mesoporous Mater., 149, 134-141 (2012).  [DOI: 10.1016/j.micromeso.2011.08.020External link] [CGS]
1281.Wriedt, Mario; Yakovenko, Andrey A; Ma, Yuguang; Halder, Gregory J,; Balbuena, Perla B; and Zhou, Hong-Cai  Low-Energy Selective Capture of Carbon Dioxide by a Pre-designed Elastic Single-Molecule Trap  Angew. Chem. Int. Ed., 51, 9804-9808 (2012).  [DOI: 10.1002/anie.201202992External link] [CGS]
1282.Zhuang, Wenjuan; Yuan, Daqiang; Li, Jian-Rong; Luo, Zhiping; Zhou, Hong-Cai; Bashir, Sajid; and Liu, Jingbo  Highly Potent Bactericidal Activity of Porous Metal-Organic Frameworks  Adv. Healthcare Mater., 1, 225-238 (2012).  [DOI: 10.1002/adhm.201100043External link] [CGS]
1283.Zhuang, Wenjuan; Yuan, Daqiang; Liu, Dahuan; Zhong, Chongli; Li, Jian-Rong; and Zhou, Hong-Cai  A Robust Metal-Organic Framework with An Octatopic Ligand for Gas Adsorption and Separation: A Combined Characterization by Experiments and Molecular Simulations  Chem. Mater., 24, 18-25 (2012).  [DOI: 10.1021/cm2008889External link] [CGS]
1284.Zimmermann, Nils E.R.; Smit, Berend; and Keil, Frerich J.  Predicting Local Transport Coefficients at Solid–Gas Interfaces  J. Phys. Chem. C, 116, 18878–18883 (2012).  [DOI: 10.1021/jp3059855External link] [CGS]
1285.Cloet, Veerle; Raw, Adam; Poeppelmeier, Kenneth R.; Trimarchi, Giancarlo; Peng, Haowei; Im, Jino; Freeman, Arthur J.; Perry, Nicola H.; Mason, Thomas O.; Zakutayev, Andriy; Ndione, Paul F.; Ginley, David S.; and Perkins, John D.  Structural, Optical, and Transport Properties of α- and β-Ag3VO4  Chemistry of Materials, 24, 3346–3354 (2012).  [DOI: 10.1021/cm301119cExternal link] [CID]
1286.d’Avezac, Mayeul; Luo, Jun-Wei; Chanier, T.; and Zunger, Alex  Genetic-Algorithm Discovery of a Direct-Gap and Optically Allowed Superstructure from Indirect-Gap Si and Ge Semiconductors  Physical Review Letters, 108, 027401 (2012).  [DOI: 10.1103/PhysRevLett.108.027401External link] [CID]
1287.Itthibenchapong, Vorranutch; Kokenyesi, Robert S.; Ritenour, Andrew J.; Zakharov, Lev N.; Boettcher, Shannon W.; Wager, John F.; and Keszler, Douglas A.  Earth-abundant Cu-based chalcogenide semiconductors as photovoltaic absorbers  J. Mater. Chem. C, 1, 657-662 (2012).  [DOI: 10.1039/c2tc00106cExternal link] [CID]
1288.Lany, Stephan; Chang, Young Jun; Rotenberg, Eli; Zunger, Alex; Toney, Michael F.; and Lim, Linda Y.  Angle-resolved photoemission and quasiparticle calculation of ZnO: The need for d band shift in oxide semiconductors  Physical Review B, 86, 235113 (2012).  [DOI: 10.1103/PhysRevB.86.235113External link] [CID]
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1290.McKenna, Keith P.; Wolf, Matthew J.; Shluger, Alexander L.; Lany, Stephan; and Zunger, Alex  Two-Dimensional Polaronic Behavior in the Binary Oxides m-HfO2 and m-ZrO2  Physical Review Letters, 108, 116403 (2012).  [DOI: 10.1103/PhysRevLett.108.116403External link] [CID]
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1292.Peng, Haowei; and Lany, Stephan  Semiconducting transition-metal oxides based on d5 cations: Theory for MnO and Fe2O3  Phys. Rev. B, 85, 201202(R) (2012).  [DOI: 10.1103/PhysRevB.85.201202External link] [CID]
1293.Perry, Nicola H.; and Mason, Thomas O.  Phase Equilibria of the Zinc Oxide–Cobalt Oxide System in Air  Journal of the American Ceramic Society, , n/a (2012).  [DOI: 10.1111/jace.12103External link] [CID]
1294.Perry, Nicola H.; Mason, Thomas O.; Ma, Chengcheng; Navrotsky, A.; Shi, Yezhou; Bettinger, Joanna S.; Toney, Michael F.; Paudel, Tula; Lany, Stephan; and Zunger, Alex  Co3O4–Co2ZnO4 spinels: the case for a solid solution  Journal of Solid State Chemistry, 190, 143-149 (2012).  [DOI: 10.1016/j.jssc.2012.02.022External link] [CID]
1295.Raw, Adam; Ibers, J. A.; and Poeppelmeier, Kenneth R.  Syntheses and structure of hydrothermally prepared CsNiX3 (X=Cl, Br, I)  Journal of Solid State Chemistry, 192, 34-37 (2012).  [DOI: 10.1016/j.jssc.2012.03.037External link] [CID]
1296.Stevanovic, Vladan; Lany, Stephan; Zhang, Xiuwen; and Zunger, Alex  Correcting density functional theory for accurate predictions of compound enthalpies of formation:  Phys. Rev. B, 85, 115104 (2012).  [DOI: 10.1103/PhysRevB.85.115104External link] [CID]
1297.Vidal, Julien; Zhang, Xiuwen; Stevanovic, Vladan; Luo, Jun-Wei; and Zunger, Alex  Large insulating gap in topological insulators induced by negative spin-orbit splitting  Phys. Rev. B, 86, 075316 (2012).  [DOI: 10.1103/PhysRevB.86.075316External link] [CID]
1298.Yu, Liping; Kokenyesi, Robert S.; Keszler, Douglas A.; and Zunger, Alex  Inverse Design of High Absorption Thin-Film Photovoltaic  Adv. Energy Mater., 2, Published Online (2012).  [DOI: 10.1002/aenm.201200538External link] [CID]
1299.Yu, Liping; and Zunger, Alex  Identification of Potential Photovoltaic Absorbers Based on First-Principles  Physical Review Letters, 108, 068701 (2012).  [DOI: 10.1103/PhysRevLett.108.068701External link] [CID]
1300.Zakutayev, Andriy; Paudel, Tula; Ndione, Paul F.; Perkins, John D.; Lany, Stephan; Zunger, Alex; and Ginley, David S.  Cation off-stoichiometry leads to high p-type conductivity and enhanced transparency  Phys. Rev. B, 85, 085204 (2012).  [DOI: 10.1103/PhysRevB.85.085204External link] [CID]
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