Articles


94. D. S. Parker, S. F. Yuk and V. R. Cooper Ferroelectric behavior in the PbZr0.5Ti0.5O3-BiCoO3-BiFeO3 system (under review: 2017).
93. H. Sims, D. N. Leonard, A. Y. Birenbaum, Z. Ge, L. Li, V. R. Cooper, M. F. Chisholm and S. T. Pantelides Intrinsic interfacial van der Waals monolayers and their effect on the high-temperature superconductor FeSe / SrTiO3 (under review: 2017).
92. S. F. Yuk and V. R. Cooper Tuning the oxygen electrocatalysis via strain on LaNiO3(001) (under review: 2017).
91. I. Bredeson, L. Zhang, P. R. C. Kent, V. R. Cooper, H. Xu Dimensional control of defect dynamics in perovskite oxide superlattices (under review: 2017).
90. L. Zhang, I. Bredesen, P. R. C. Kent, V. R. Cooper, P. Ganesh, H. Xu Trend in oxygen vacancy formation energies in PbTiO3/SrTiO3 superlattice (under review: 2017).
89. M. McGuire, J. Yan, P. Lampen-Kelley, A. May, V. R. Cooper, L. Lindsay, A. Puretzky L. Liang, S. KC, E. Cakmak, S. Calder, B. C. Sales High temperature magneto-structural transition in van der Waals-layered α-MoCl3 Phys. Rev. Materials 1, 064001 (2017) New
88. Y. Ihm, V. R. Cooper, L. Vlcek, P. Canepa, T. Thonhauser, J. H. Shim, J. R. Morris Continuum Model of Gas Uptake for Inhomogeneous Fluids J. Phys. Chem. C 121, 17625 (2017)
87. A. Herklotz, S. F. Rus, S. KC, V. R. Cooper, A. Huon, E.-J. Guo and T. Z. Ward Symmetry driven control of optical properties of WO3 films APL Materials 5, 066106 (2017)
86. M. A. McGuire, G. Clark, S. KC, W. M. Chance, G. E. Jellison, Jr., V. R. Cooper, X. Xu and B. C. Sales Magnetic behavior and spin-lattice coupling in cleavable, van der Waals layered CrCl3 crystals Phys. Rev. Materials 1, 014001 (2017)
85. J. Nichols, S. F. Yuk, C. Sohn, H. Jeen, J. W. Freeland, V. R. Cooper and H. N. Lee Electronic and magnetic properties of epitaxial SrRhO3 films Phys. Rev. B 95, 245121 (2017)
84. E. Schröder, V. R. Cooper, K. Berland, B. I. Lundqvist, P. Hyldgaard and T. Thonhauser The vdW-DF family of nonlocal exchange-correlation functionals Noncovalent interactions in quantum chemistry and physics: Theory and applications , 241 (2017)
83. V. R. Cooper, C. N. Lam, Y. Wang, B. G. Sumpter Noncovalent interactions in nanotechnology Noncovalent interactions in quantum chemistry and physics: Theory and applications , 417 (2017)
82. X. Li, A. A. Puretzky, X. Sang, S. KC, M. Tian, F. Ceballos, M. Mahjouri-Samani, K. Wang, R. R. Unocic, H. Zhao, G. Duscher, V. R. Cooper, C. Rouleau, D. B. Geohegan and K. Xiao Suppression of defects and deep levels using isoelectronic tungsten substitution in monolayer MoSe2 Adv. Funct. Mater. 27, 1603850 (2017)
81. M. A. McGuire, V. O. Garlea, S. KC, V. R. Cooper, J. Yan, H. Cao and B. C. Sales Antiferromagnetism in the van der Waals layered spin-lozenge semiconductor CrTe3 Phys. Rev. B 95, 144421 (2017)
80. S. F. Yuk, K. Pitike,S. Nakhmanson, M. Eisenbach, Y.-W. Li and V. R. Cooper Towards an accurate description of perovskite ferroelectrics: Exchange and correlation effects Sci. Rep. 7, 43482 (2017)
79. R. Sachan, V. R. Cooper, B. Liu, D. S. Aidhy, B. K. Voas, M. Lang, X. Ou, C. Trautmann, Y. Zhang, M. F. Chisholm and W. J. Weber Forging Fast Ion Conducting Nanochannels With Swift Heavy Ions: The Correlated Role of Local Electronic and Atomic Structure J. Phys. Chem. C 121, 975 (2017)
78. Y. Lu, H. L. Zhuang, K. Zhang, V. R. Cooper and Q. Li Chloride-reinforced carbon nanofiber host as effective polysulfide traps in lithium-sulfur batteries Adv. Sci. 3, 1600175 (2016)
77. L. Zhang, B. Liu, H. Zhuang, P. R. C. Kent, V. R. Cooper, P. Ganesh and H. Xu Oxygen vacancy diffusion in bulk SrTiO3 from density functional theory calculations Com. Mat. Sci. 118, 309 (2016)
76. V. R. Cooper, B. K. Voas, C. A. Bridges, J. R. Morris and S. P. Beckman First principles materials design of novel functional oxides J. Adv. Dielect. 6, 1650011 (2016)
75. H. L. Zhuang, L. Zhang, H. Xu, P. R. C. Kent, P. Ganesh and V. R. Cooper Tunable one-dimensional electron gas carrier densities at nanostructured oxide interfaces Sci. Rep. 6, 25452 (2016)
74. A. Glavic, H. Dixit, V. R. Cooper and A. A. Aczel Constructing a magnetic handle for antiferromagnetic manganites Phys. Rev. B 93, 140413(R) (2016)
73. G. Li, T. Rangel, Z.-F. Liu, V. R. Cooper and J. B. Neaton Energy level alignment of self-assembled linear chains of benzenediamine on Au(111) from first principles Phys. Rev. B 93, 125429 (2016)
72. J. R. Petrie, V. R. Cooper, J. W. Freeland, T. L. Meyer, Z. Zhang, D. A. Lutterman, and H. N. Lee Enhanced bifunctional oxygen catalysis in strained LaNiO3 perovskites J. Am. Chem. Soc. 138, 2488 (2016)
71. G. R. Bhimanapati, Z. Lin, V. Meunier, Y. Jung, J. J. Cha, S. Das, D. Xiao, Y. Son, M. S. Strano, V. R. Cooper, L. Liang, S. G. Louie, E. Ringe, W. Zhou, B. G. Sumpter, H. Terrones, F. Xia, Y. Wang, J. Zhu, D. Akinwande, N. Alem, J. A. Schuller, R. E. Schaak, M. Terrones and J. A. Robinson Recent advances in two-dimensional materials beyond graphene ACS Nano 9, 11509 (2015)
70. B. Grosso, V. R. Cooper, P. Pine, A. Hashibon, Y. Yaish and J. Adler Visualization of electronic density Comput. Phys. Commun. 195, 1 (2015)
69. X. Yin, V. R. Cooper, H. H. Weitering and P. C. Snijders Surface chemical reactivity of ultrathin Pd(111) films on Ru(0001): Importance of orbital symmetry in the application of the d-band model J. Phys. Chem. 119, 23495 (2015)
68. H. L. Zhuang, V. R. Cooper, H. Xu, P. Ganesh, R. G. Hennig and P. R. C. Kent Rashba effect in single-layer antimony telluroiodide SbTeI Phys. Rev. B 92, 115302 (2015)
67. H. Dixit, J. H. Lee, J. Krogel, S. Okamoto and V. R. Cooper Stabilization of weak ferromagnetism by strong magnetic response to epitaxial strain in multiferroic BiFeO3 Sci. Rep. 5, 12969 (2015)
66. R. E. Ruther, A. M. Pezeshki, H. Dixit, R. L. Sacci, V. R. Cooper, J. Nanda and G. M. Veith Correlating local structure with electrochemical activity in Li2MnO3: A combined experimental and theoretical Raman spectroscopic investigation J. Phys. Chem. C 119, 18022 (2015)
65. H. Dixit, C. Beekman, C. M. Schlepütz, W. Siemons, Y. Yang, N. Senabulya, R. Clarke, M. Chi, H. M. Christen and V. R. Cooper Understanding strain-induced phase transformations in BiFeO3 thin films Adv. Sci. 2, 1500041 (2015)
64. K. Berland, V. R. Cooper, K. Lee, E. Schröder, T. Thonhauser, P. Hyldgaard and B. I. Lundqvist van der Waals forces in density functional theory: a review of the vdW-DF method Rep. Prog. Phys. 78, 066501 (2015)
63. B. Liu, V. R. Cooper, Y. Zhang and W. J. Weber Segregation and trapping of oxygen vacancies near the SrTiO3 Σ3 (112) [110] tilt grain boundary Acta Mat. 90, 394 (2015)
62. J. H. You, J. H. Lee, S. Okamoto, V. R. Cooper and H. N. Lee Strain engineering of the electronic properties in δ-doped oxide superlattices J. Phys. D: Appl. Phys. 48, 085303 (2015)
61. M. A. McGuire, H. Dixit, V. R. Cooper and B. C. Sales Coupling of structure and magnetism in the two-dimensional ferromagnet CrI3 Chem. Mater. 27, 612 (2015)
60. H. Dixit, W. Zhou, J.-C. Idrobo, J. Nanda and V. R. Cooper Facet dependent disorder in pristine high voltage Lithium-Manganese-rich cathodes ACS Nano 8, 12710 (2014)
59. V. R. Cooper, S. S. A. Seo, S. Lee, J. S. Kim, W. S. Choi, S. Okamoto and H. N. Lee Transparent conducting oxides: A δ-doped superlattice approach Sci. Rep. 4, 6021 (2014)
58. H. Zhuang, P. Ganesh, V. R. Cooper, H. Xu and P. R. C. Kent Understanding the interactions between oxygen vacancies at SrTiO3 (001) surfaces Phys. Rev. B 90, 064106 (2014)
57. B. K. Voas, T.-M. Usher, X. Liu, J. L. Jones, X. Tan, V. R. Cooper and S. P. Beckman Special quasirandom structures to study the (K0.5Na0.5)NbO3 random alloy Phys. Rev. B 90, 024105 (2014)
56. B. Liu, V. R. Cooper, H. Xu, H. Xiao, Y. Zhang and W. J. Weber Composition dependent intrinsic defect structures in SrTiO3 Phys. Chem. Chem. Phys. 16, 15590 (2014)
55. K. Berland, C. A. Arter, V. R. Cooper, K. Lee, B. I. Lundqvist, E. Schröder, T. Thonhauser and P. Hyldgaard van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions J. Chem. Phys. 140, 18A539 (2014)
54. F. W. Averill, J. R. Morris and V. R. Cooper Theoretical studies of the effects of Th and Ce additions to microstructural stability in Ir Phil. Mag. 94, 991 (2014)
53. S. Calder, G.-X Cao, S. Okamoto, J. W. Kim, V. R. Cooper, Z. Gai, B. C. Sales, M. D. Lumsden, D. Mandrus and A. D. Christianson Jeff=1/2 Mott spin-orbit insulating state close to the cubic limit in Ca4IrO6 Phys. Rev. B 89, 081104 (R) (2014)
52. N. Sivadas, H. Dixit, V. R. Cooper and D. Xiao Thickness dependent carrier density at the surface of SrTiO3 (111) slabs Phy. Rev. B 89, 075303 (2014)
51. Y. Ihm, V. R. Cooper, N. C. Gallego, C. I. Contescu and J. R. Morris Microstructure-dependent gas adsorption: Accurate predictions of methane uptake in nanoporous carbons J. Chem. Theory Comput. 10, 1 (2014)
50. W. S. Choi, H. Jeen, J. H. Lee, S. S. A. Seo, V. R. Cooper, K. M. Rabe and H. N. Lee Reversal of the lattice structure of SrCoOx epitaxial thin films using real-time optical spectroscopy and first-principles calculations Phys. Rev. Lett. 111, 097401 (2013)
49. J. R. Morris, C. I. Contescu, M. F. Chisholm, V. R. Cooper, J. Guo, L. He, Y. Ihm, E. Mamontov, Y. B. Melnichenko, R. J. Olsen, S. Pennycook, M. B. Stone, H. Zhang and N. C. Gallego Modern approaches to studying gas adsorption in nanoporous carbons J. Mater. Chem. A 1, 9341 (2013)
48. V. R. Cooper, J. R. Morris, S. Takagi and D. J. Singh La-driven morphotropic phase boundary in the Bi(Zn1/2Ti1/2)O3-La(Zn1/2Ti1/2)O3-PbTiO3 solid solution Chem. Mater. 24, 4477 (2012)
47. H Liu, V. R. Cooper, S. Dai and D.E. Jiang Windowed carbon nanotubes for efficient CO2 removal J. Phys. Chem. Lett. 3, 3343 (2012)
46. Y. Ihm, V. R. Cooper, L. Peng and J. R. Morris The influence of dispersion interactions on the hydrogen adsorption properties of expanded graphite J. Phys.:Condens. Matter 24, 424205 (2012)
45. W. S. Choi, S. Lee, V. R. Cooper and H. N. Lee Fractionally δ-doped oxide superlattices for higher carrier mobilities Nano Lett. 12, 4590 (2012)
44. W. Siemons, M. A. McGuire, V. R. Cooper, M. D. Biegalski, I. N. Ivanov, G. E. Jellison, L. A. Boatner, B. C. Sales and H. M. Christen Dielectric-constant-enhanced Hall mobility in complex oxides Adv. Mater. 24, 3965 (2012)
43. V. R. Cooper Enhanced carrier mobilities in two-dimensional electron gases at III-III/I-V oxide heterostructure interfaces Phys. Rev. B 85, 235109 (2012)
42. G. Li, I. Tamblyn, V. R. Cooper, H.- J. Gao and J. B. Neaton Molecular adsorption on metal surfaces with a van der Waals density functional Phys. Rev. B 85, 121409(R) (2012)
41. G. Li, V. R. Cooper, J. Cho, S. Du, H.-J. Gao and Z. Zhang Molecular self-assembly driven by London dispersion forces Phys. Rev. B 84, 241406(R) (2011)
40. B. Xu, D. J. Singh, V. R. Cooper and Y. P. Feng Design of a low band gap oxide ferroelectric: Bi6Ti4O17 Euro. Phys. Lett. 94, 37006 (2011)
39. V. R. Cooper, A. S. Henry, S. Takagi and D. J. Singh First principles prediction of a morphotropic phase boundary in the Bi(Zn1/2Ti1/2)O3-(Bi1/2Sr1/2)(Zn1/2Nb1/2)O3 alloy Appl. Phys. Lett. 98, 122903 (2011)
38. S. Takagi, V. R. Cooper and D. J. Singh Cooperative behavior of Zn cations in Bi-based perovskites: A comparison of (Bi,Sr)2ZnNbO6 and (Bi,Sr)2MgNbO6 Phys. Rev. B 83, 115130 (2011)
37. K. Berland, S. D. Chakarova-Käck, V. R. Cooper, D. C. Langreth and E. Schröder A van der Waals density functional study of adenine on graphene: Single molecular adsorption and overlayer binding J. Phys.: Condens. Matter 23, 135001 (2011)
36. B. Xu, V. R. Cooper, D. J. Singh and Y. P. Feng Relationship between bond stiffness and electrical energy storage capacity in oxides: density functional calculations for h-La2O3, MgO and BeO Phys. Rev. B 83, 064115 (2011)
35. S. Takagi, A. Subedi, V. R. Cooper and D. J. Singh Effect of A-site size difference on polar behavior in MBiScNbO6, (M=Na, K and Rb): Density functional calculations Phys. Rev. B 82, 134108 (2010)
34. V. R. Cooper Van der Waals density functional: an appropriate exchange functional Phys. Rev. B 81, 161104(R) (2010)
33. S. Takagi, A. Subedi, D. J. Singh and V. R. Cooper Polar behavior of double perovskite BiMZnNbO6 (M=Pb and Sr) from density functional calculations Phys. Rev. B 81, 134106 (2010)
32. F. W. Averill, J. R. Morris and V. R. Cooper Calculated properties of fully hydrogenated single layers of BN, BC2N, and graphene: graphane and its BN-containing analogues Phys. Rev. B 80, 195411 (2009)
31. D. E. Jiang, V. R. Cooper and S. Dai Porous graphene as the ultimate membrane for gas separation Nano Lett. 9, 4019 (2009)
30. S. Li, V. R. Cooper, T. Thonhauser, B. I. Lundqvist and D. C. Langreth Stacking interactions and DNA intercalation J. Phys. Chem. B 113, 11166 (2009)
29. V. R. Cooper and K. M. Rabe Enhancing piezoelectricity through polarization-strain coupling in ferroelectric superlattices Phys. Rev. B 79, 180101 (R) (2009)
28. S. E. Mason, E. A. Sokol, V. R. Cooper and A. M. Rappe Spontaneous formation of dipolar metal nanoclusters J. Phys. Chem. A 113, 4134 (2009)
27. L. Kong, V. R. Cooper, N. Nijem, K. Li, J. Li, Y. J. Chabal and D. C. Langreth Theoretical and experimental analysis of H2 binding in a prototype metal organic framework material Phys. Rev. B 79, 081407 (R) (2009)
26. D. C. Langreth, B. I. Lundqvist, S. Chakarova-Käck, V. R. Cooper, M. Dion, P. Hyldgaard, A. Kelkkanen, J. Kleis, L. Kong, S. Li, P. G. Moses, E. Murray, A. Puzder, H. Rydberg, E. Schröder and T. Thonhauser A density functional for sparse matter J. Phys.: Condens. Matter 21, 084203 (2009)
25. S. Li, V. R. Cooper, T. Thonhauser, A. Puzder and D. C. Langreth A density functional theory study of the benzene-water complex J. Phys. Chem. A 112, 9031 (2008)
24. V. R. Cooper, T. Thonhauser and D. C. Langreth A van der Waals density functional theory study of the interaction energies of nucleic-acid dimers J. Chem. Phys. 128, 204102 (2008)
23. J. Hooper, V. R. Cooper, T. Thonhauser, N. A. Romero, F. Zerilli and D. C. Langreth Predicting C-H/π interactions with nonlocal density functional theory ChemPhysChem 9, 891 (2008)
22. V. R. Cooper, T. Thonhauser, A. Puzder, E. Schröder, B. I. Lundqvist and D. C. Langreth Stacking interactions and the twist of DNA J. Am. Chem. Soc. 130, 1304 (2008)
21. T. Thonhauser, V. R. Cooper, S. Li, A. Puzder, P. Hyldgaard and D. C. Langreth Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond Phys. Rev. B 76, 125112 (2007)
20. V. R. Cooper, K. Johnston and K. M. Rabe Polarization enhancement in short period superlattices via interfacial intermixing Phys. Rev. B 76, 020103 (R) (2007)
19. M. A .Gomez, M. A. Griffin, S. Jindal, K. D. Rule and V. R. Cooper The effect of octahedral tilting on proton binding sites in pseudo-cubic perovskite oxides J. Chem. Phys. 123, 094703 (2005)
18. V. R. Cooper, A. M. Kolpak, Y. Yourdshahyan and A. M. Rappe Support-mediated activation and deactivation of Pt thin-films Phys. Rev. B. 72, 081409 (R) (2005)
17. Y.-H Shin, V. R. Cooper, I. Grinberg and A. M. Rappe Development of a bond-valence molecular dynamics model for complex oxides Phys. Rev. B 71, 054104 (2005)
16. I. Grinberg, V. R. Cooper and A. M. Rappe Oxide chemistry and local structure of Pb ZrxTi1-xO3 studied by density functional theory supercell calculations Phys. Rev. B 69, 144118 (2004)
15. I. Grinberg, V. R. Cooper and A. M. Rappe Relationship between local structure and phase transitions of a disordered solid solution Nature 419, 909 (2002)

Proceedings


14. A. Y. Birenbaum, L. Qiao, M. D. Biegalski, V. R. Cooper, A. Y. Borisevic Investigating Ionic Transport Anisotropy in Oxygen Deficient Lanthanum Cobaltites via STEM and First Principles Theory Microsc. Microanal. 23, 1410 (2017)
13. J. Adler, O. Adler, M. Kreif, O. Cohen, B. Grosso, A. Hashibon, V. R. Cooper Mini-review of electron density visualization Phys. Procedia 68, 2 (2015)
12. V. R. Cooper and K. J. Donald First principles predictions of van der Waals bonded inorganic crystal structures: Test case, HgCl2 Phys. Procedia 68, 25 (2015)
11. V. R. Cooper, Y. Ihm and J. R. Morris Hydrogen adsorption at the graphene surface: A vdW-DF perspective Phys. Procedia 34, 34 (2012)
10. V. R. Cooper, L. Kong and D. C. Langreth Computing dispersion interactions in density functional theory Phys. Procedia 3, 1417 (2010)
9. J. R. Morris, F. W. Averill, H. He, B. Pan, V. R. Cooper and L. Peng Lattice strain effects in graphane and partially-hydrogenated graphene sheets Mater. Res. Soc. Symp. Proc. 1216E, 1216-W03-10 (2010)
8. V. R. Cooper, A. M. Kolpak, Y. Yourdshahyan and A. M. Rappe Oxide-supported metal thin-film catalysts: The how and why. Nanotechnology in Catalysis 3, 13 (2007)
7. I. Grinberg, V. R. Cooper, Y.-H. Shin, A. M. Rappe, T. J. Baring and S. B. Cable Accelerated modeling and new ferroelectric materials for Naval SONAR IEEE Transactions, 27 (2004)
6. Y. Yourdshahyan, V. R. Cooper, A. M. Kolpak and A. M. Rappe Catalytic behavior at the nanoscale: CO adsorption on Al2O3 supported Pt clusters Proc. SPIE 5223, 223 (2003)
5. V. R. Cooper, I. Grinberg and A. M. Rappe Extending first principles modeling with crystal chemistry: a bond-valence based classical potential AIP Conf. Proc. 677, 220 (2003)
4. Y. Yourdshahyan, R. P. Kauffman, I. Grinberg, N. Sai, V. R. Cooper, S. E. Mason and A. M. Rappe Relating fundamental chemsitry and smart materials with DFT calculations IEEE Transactions, 20 (2003)
3. V. R. Cooper, I. Grinberg and A. M. Rappe Local structure of PZT AIP Conf. Proc. 626, 26 (2002)

Other


2. V. R. Cooper Theoretical investigations of complex oxides: Understanding bulk ferroelectrics and oxide-metal interfaces Ph. D. Dissertation, (2005)
1. S. B. Ziegler, V. R. Cooper and A. M. Rappe Visualization value: Understanding smart materials from first principles NAVO MSRC Navigator, 9 (2004)