Applications > vasp

Publications

Users of this package associated the following 44 publications with the XSEDE allocation/account under which they were running this software. Thus the publications may have come before or after the runs of this software, but the authors considered them to be related to the same line of research.

  • Muhammad Faheem, Suwit Suthirakun, Andreas Heyden, (2012) "New Implicit Solvation Scheme for Solid Surfaces", The Journal of Physical Chemistry C 116 / 42, 22458-22462. http://dx.doi.org/10.1021/jp308212h
  • Jeonghyun Hwang, Moonkyung Kim, Dorr Campbell, Hussain A. Alsalman, Joon Young Kwak, Shriram Shivaraman, Arthur R. Woll, Arunima Singh (Cornell University), Richard G. Hennig, Sandeep Gorantla, Mark H. Rümmeli, Michael G. Spencer, (December2012) "van der Waals Epitaxial Growth of Graphene on Sapphire by Chemical Vapor Deposition without a Metal Catalyst", ACS Nano undefined / undefined, 121226151616008. http://dx.doi.org/10.1021/nn305486x
  • Ruichang Xiong (University of Delaware), Stanley I. Sandler, Dionisios G. Vlachos, (2011) "Alcohol Adsorption onto Silicalite from Aqueous Solution", The Journal of Physical Chemistry C 115 / 38, 18659-18669. http://dx.doi.org/10.1021/jp205312k
  • Ruichang Xiong (University of Delaware), Stanley I. Sandler, Dionisios G. Vlachos, (2012) "Molecular Screening of Alcohol and Polyol Adsorption onto MFI-Type Zeolites", Langmuir 28 / 9, 4491-4499. http://dx.doi.org/10.1021/la204710j
  • P. Nandi, Wenjie Tang (University of Virginia), A. Okrut, X. Kong, S.-J. Hwang, M. Neurock, A. Katz, (2013) "Catalytic consequences of open and closed grafted Al(III)-calix[4]arene complexes for hydride and oxo transfer reactions", Proceedings of the National Academy of Sciences 110 / 7, 2484-2489. http://dx.doi.org/10.1073/pnas.1211158110
  • Isabel Xiaoye Green, Wenjie Tang, Matthew Neurock, John T. Yates, (2013) "Mechanistic insights into the partial oxidation of acetic acid by O2 at the dual perimeter sites of a Au/TiO2 catalyst", Faraday Discussions 162 / undefined, 247. http://dx.doi.org/10.1039/C3FD00002H
  • Tongqing Lu, Chao Chen, Kejie Zhao (Massachusetts Institute of Technology), Weixu Zhang, T. J. Wang, (July2013) "Bulge test at nano-scale: The surface effects", Applied Physics Letters 103 / 5, 053110. http://dx.doi.org/10.1063/1.4817298
  • Kejie Zhao (Massachusetts Institute of Technology), Yong-Gang Li, Laurence Brassart, (May2013) "Pressure-sensitive plasticity of lithiated silicon in Li-ion batteries", Acta Mechanica Sinica 29 / 3, 379-387. http://dx.doi.org/10.1007/s10409-013-0041-2
  • Ekin D. Cubuk, Wei L. Wang, Kejie Zhao (Massachusetts Institute of Technology), Joost J. Vlassak, Zhigang Suo, Efthimios Kaxiras, (March2013) "Morphological Evolution of Si Nanowires upon Lithiation: A First-Principles Multiscale Model", Nano Letters 13 / 5, 2011-2015. http://dx.doi.org/10.1021/nl400132q
  • Georgios A Tritsaris (Harvard University), Brad D Malone (Harvard University), Efthimios Kaxiras (Harvard University), (June2014) "Structural stability and electronic properties of low-index surfaces of SnS", Journal of Applied Physics 115, 173702. http://dx.doi.org/10.1063/1.4874775
  • Elton Jose Dos Santos (Stanford University), Efthimios Kaxiras, (2013) "Electric-Field Dependence of the Effective Dielectric Constant in Graphene", Nano Letters 13 / 3, 898-902. http://dx.doi.org/10.1021/nl303611v
  • Wei Li Wang, Elton Santos (Stanford University), Bin Jiang, Ekin Cubuk, Colin Ophus, Alba Centeno, Amaia Pesquera, Amaia Zurutuza, Jim Ciston, Robert M Westervelt, Efthimios Kaxiras, (January2014) "Direct Observation of a long-lived single-atom catalyst chiseling atomic structures in graphene", Nano Letters undefined / undefined, 140121142046000. http://dx.doi.org/10.1021/nl403327u
  • Zhen Zhang, Wenjie Tang (University of Virginia), Matthew Neurock, John T. Yates, (2011) "Electric Charge of Single Au Atoms Adsorbed on TiO2(110) and Associated Band Bending", The Journal of Physical Chemistry C 115 / 48, 23848-23853. http://dx.doi.org/10.1021/jp2067809
  • Elton Jose Dos Santos (Stanford University), (2013) "Electrical Spin Switch in Hydrogenated Multilayer Graphene", The Journal of Physical Chemistry C 117 / 12, 6420-6425. http://dx.doi.org/10.1021/jp310463k
  • Alexander Katz, Partha Nandi, Wenjie Tang, Xueqian Kong, Son-Jong Son-Jong, Matthew Neurock, (2013) "Kinetic consequences of open sites in heterogeneous catalysts", AMERICAN CHEMICAL SOCIETY Meeting New Orleans, Louisiana , .
  • Isabel Xiaoye Green, Wenjie Tang (University of Virginia), Monica McEntee, Matthew Neurock, John T. Yates, (2012) "Inhibition at Perimeter Sites of Au/TiO2Oxidation Catalyst by Reactant Oxygen", Journal of the American Chemical Society 134 / 30, 12717-12723. http://dx.doi.org/10.1021/ja304426b
  • Isabel Xiaoye Green, Wenjie Tang, Matthew Neurock, John T. Yates, (August2012) "Localized Partial Oxidation of Acetic Acid at the Dual Perimeter Sites of the Au/TiO2Catalyst—Formation of Gold Ketenylidene", Journal of the American Chemical Society 134 / 33, 13569-13572. http://dx.doi.org/10.1021/ja305911e
  • John T Yates, Isabel X Green, Matt Neurock, Wenjie Tang, (2012) "Catalytic oxidation chemistry at the perimeter of Au nanoparticles-the involvement of dual catalytic sites", AMERICAN CHEMICAL SOCIETY Meeting CA 243, .
  • Mikalai Budzevich, Vasily Zhakhovsky (University of South Florida), Carter White, Ivan Oleynik, (September2012) "Evolution of Shock-Induced Orientation-Dependent Metastable States in Crystalline Aluminum", Physical Review Letters 109 / 12, 125505. http://dx.doi.org/10.1103/PhysRevLett.109.125505
  • Isabel X. Green, Wenjie Tang, Matthew Neurock, John T. Yates, (2014) "Insights into Catalytic Oxidation at the Au/TiO2Dual Perimeter Sites", Accounts of Chemical Research 47 / 3, 805-815. http://dx.doi.org/10.1021/ar400196f
  • Arunima Singh (Cornell University), Richard Hennig (Cornell University), (2013) "Scaling relation for thermal ripples in single and multilayer graphene", Physical Review B 87 / 9, . http://dx.doi.org/10.1103/PhysRevB.87.094112
  • Elton Jose Dos Santos (Stanford University), (November2013) "Electrically Driven Tuning of the Dielectric Constant in MoS2Layers", ACS Nano 7 / 12, 10741-10746. http://dx.doi.org/10.1021/nn403738b
  • Elton Jose Dos Santos (Stanford University), (November2013) "Carrier-Mediated Magnetoelectric Coupling in Functionalized Graphene", ACS Nano 7 / 11, 9927-9932. http://dx.doi.org/10.1021/nn4037877
  • Mostafa Youssef (Massachusetts Institute of Technology), Bilge Yildiz (Massachusetts Institute of Technology), (2014) "Hydrogen defects in tetragonal ZrO2 studied using density functional theory", Physical Chemistry Chemical Physics 16 / 4, 1354. http://dx.doi.org/10.1039/C3CP54153C
  • Noa Marom (University of Texas at Austin), Jonathan Moussa (University of Texas at Austin), Xinguo Ren, Alexandre Tkatchenko, James Chelikowsky (University of Texas at Austin), (December2011) "Electronic structure of dye-sensitized TiO_{2} clusters from many-body perturbation theory", Physical Review B 84 / 24, 245115. http://dx.doi.org/10.1103/PhysRevB.84.245115
  • Noa Marom (University of Texas at Austin), Xinguo Ren, Jonathan Moussa (University of Texas at Austin), James Chelikowsky (University of Texas at Austin), Leeor Kronik, (2011) "Electronic structure of copper phthalocyanine from G_{0}W_{0} calculations", Physical Review B 84 / 19, 195143. http://dx.doi.org/10.1103/PhysRevB.84.195143
  • Isabel X Green, Wenjie Tang, Mathew Neurock, John T Yates, (2011) "Observation of the active site in the catalytic oxidation of CO on Au/TiO2", AMERICAN CHEMICAL SOCIETY Meeting CA 241, .
  • Qijun Hong (California Institute of Technology), Axel van de Walle, (September2012) "Direct first-principles chemical potential calculations of liquids", The Journal of Chemical Physics 137 / 9, 094114. http://dx.doi.org/10.1063/1.4749287
  • Dooho Choi, Chang Kim, Doron Naveh (Carnegie Mellon University), Suk Chung, Andrew Warren, Noel Nuhfer, Michael Toney, Kevin Coffey, Katayun Barmak, (2012) "Electron mean free path of tungsten and the electrical resistivity of epitaxial (110) tungsten films", Physical Review B 86 / 4, . http://dx.doi.org/10.1103/PhysRevB.86.045432
  • Qijun Hong (California Institute of Technology), Axel van de Walle (Brown University), (September2013) "Solid-liquid coexistence in small systems: A statistical method to calculate melting temperatures", The Journal of Chemical Physics 139 / 9, 094114. http://dx.doi.org/10.1063/1.4819792
  • Muhammad Faheem, Suwit Suthirakun, Andreas Heyden, (October2012) "New Implicit Solvation Scheme for Solid Surfaces", The Journal of Physical Chemistry C 116 / 42, 22458-22462. http://dx.doi.org/10.1021/jp308212h
  • Isabel Xiaoye Green, Monica McEntee, Wenjie Tang, Matthew Neurock, John T. Yates, (2013) "Direct Formation of Acetate from the Partial Oxidation of Ethylene on a Au/TiO2 Catalyst", Topics in Catalysis 56 / 15-17, 1512-1524. http://dx.doi.org/10.1007/s11244-013-0154-7
  • Noa Marom (University of Texas at Austin), Minjung Kim (University of Texas at Austin), James Chelikowsky (University of Texas at Austin), (2012) "Structure Selection Based on High Vertical Electron Affinity for TiO_{2} Clusters", Physical Review Letters 108 / 10, 106801. http://dx.doi.org/10.1103/PhysRevLett.108.106801
  • Mostafa Youssef (Massachusetts Institute of Technology), Bilge Yildiz (Massachusetts Institute of Technology), (October2012) "Intrinsic point-defect equilibria in tetragonal ZrO_{2}: Density functional theory analysis with finite-temperature effects", Physical Review B 86 / 14, . http://dx.doi.org/10.1103/PhysRevB.86.144109
  • Chul-Ho Lee, Theanne Schiros, Elton Jose Dos Santos (Stanford University), Bumjung Kim, Kevin G. Yager, Seok Ju Kang, Sunwoo Lee, Jaeeun Yu, Kenji Watanabe, Takashi Taniguchi, James Hone, Efthimios Kaxiras, Colin Nuckolls, Philip Kim, (January2014) "Epitaxial Growth of Molecular Crystals on van der Waals Substrates for High-Performance Organic Electronics", Advanced Materials undefined / undefined, n/a-n/a. http://dx.doi.org/10.1002/adma.201304973
  • Isabel Xiaoye Green, Wenjie Tang (University of Virginia), Matthew Neurock, John T. Yates, (2011) "Low-Temperature Catalytic H2 Oxidation over Au Nanoparticle/TiO2 Dual Perimeter Sites", Angewandte Chemie International Edition 50 / 43, 10186-10189. http://dx.doi.org/10.1002/anie.201101612
  • Elton Jose Dos Santos (Stanford University), (2013) "Magnetoelectric effect in functionalized few-layer graphene", Physical Review B 87 / 15, . http://dx.doi.org/10.1103/PhysRevB.87.155440
  • Houlong Zhuang (Cornell University), Arunima Singh (Cornell University), Richard Hennig (Cornell University), (April2013) "Computational discovery of single-layer III-V materials", Physical Review B 87 / 16, . http://dx.doi.org/10.1103/PhysRevB.87.165415
  • I. X. Green, Wenjie Tang (University of Virginia), M. Neurock, J. T. Yates, (2011) "Spectroscopic Observation of Dual Catalytic Sites During Oxidation of CO on a Au/TiO2 Catalyst", Science 333 / 6043, 736-739. http://dx.doi.org/10.1126/science.1207272
  • Georgios A Tritsaris (Harvard University), Brad D Malone (Harvard University), Efthimios Kaxiras (Harvard University), (2013) "Optoelectronic Properties of Single-layer, Double-layer and Bulk Tin Sulfide: A Theoretical Study", Journal of Applied Physics , .
  • Monica McEntee, Wenjie Tang, Matthew Neurock, John T. Yates, (2014) "Selective Catalytic Oxidative-Dehydrogenation of Carboxylic Acids—Acrylate and Crotonate Formation at the Au/TiO2Interface", Journal of the American Chemical Society 136 / 13, 5116-5120. http://dx.doi.org/10.1021/ja500928h
  • Shi-Yu Liu (Tianjin Normal University), Shiyang Liu (Zhejiang Normal University), Dejun Li (Tianjin Normal University), Tara Drwenski (University of Tulsa), Wenhua Xue (University of Tulsa), Hongli Dang (University of Tulsa), Sanwu Wang (University of Tulsa), (August2012) "Oxidation mechanism of the intermetallic compound Ti3Al from ab initio thermodynamics", Physical Chemistry Chemical Physics 14, 11160-11166. http://pubs.rsc.org/en/Content/ArticleLanding/2012/CP/C2CP40943G
  • Jonathan Moussa (University of Texas at Austin), Noa Marom (University of Texas at Austin), Na Sai (University of Texas at Austin), James Chelikowsky (University of Texas at Austin), (2012) "Theoretical Design of a Shallow Donor in Diamond by Lithium-Nitrogen Codoping", Physical Review Letters 108 / 22, . http://dx.doi.org/10.1103/PhysRevLett.108.226404
  • Thomas Körzdörfer, Noa Marom (University of Texas at Austin), (2012) "Strategy for finding a reliable starting point for G_{0}W_{0} demonstrated for molecules", Physical Review B 86 / 4, . http://dx.doi.org/10.1103/PhysRevB.86.041110