Publications

Journal Articles: 

129. Putting error bars on density functional theory

S. F. Yuk, I. Sargin, N. Meyer, J. T. Krogel, S. P. Beckman, V. R. Cooper (under review).

128. Vibrations and phase stability in mixed valence antimony oxide 

D. H. Moseley, R. Juneja, L. L. Daemen, I. Sergeuv, R. Steinbrügge, O. Leupold, Y. Cheng, V. R. Cooper, L. Lindsay, M. K. Kidder, M. E. Manley, R. P. Hermann Inorg. Chem. 62 16464 (2023)

127. (Mg,Mn,Fe,Co,Ni)O: A new rocksalt high-entropy oxide 

Y. Pu, D. Moseley, Z. He, K. Pitike, M. E. Manley, J. Yan, V. R. Cooper, V. Mitchell, V. Peterson, B. Johannessen, R. P. Hermann, P. Cao Sci. Adv. 9 eadi8809 (2023)

126. Local cation ordering in compositionally complex Ruddlesden-Popper n = 1 oxides

B. Jiang, K. Pitike, D.-Y. Lin, S. C. Purdy, X. Wang, Y.-F. Zhao, Y. Zhang, P. Metz, A. Macias, H. Meyer, A. Borisevich, J. Yan, V. R. Cooper, C. A. Bridges, K. Page APL Mater. 11 051104 (2023)

125. Variance induced decoupling of spin, lattice, and charge ordering in perovskite nickelates

A. R. Mazza, S. R. Acharya, P. Wasik, J. Lapano, J. Li, B. L. Musico, V. Keppens, C. T. Nelson, A. F. May, M. Brahlek, C. Mazzoli, J. Pelliciari, V. Bisogni, V. R. Cooper, T. Z. Ward Phys. Rev. Res. 105 174414 (2023)

124. Phonons and phase symmetries in bulk CrCl₃ from scattering measurements and theory

X. Li, S.-H. Do, J. Yan, M. A. McGuire, G. E. Granroth, S. Mu, T. Berlijn, V. R. Cooper, A. D. Christianson, L. Lindsay Acta Mater. 241 118390 (2022)

123. Insulating antiferromagnetism in VTe

D. S. Parker, L. Yin, G. D. Samolyuk, L. D. Sanjeewa, X. Wang, V. R. Cooper, Y. Liu, S. Bud'ko, A. S. Sefat Phys. Rev. B 105 174414 (2022)

122. High entropy oxide relaxor ferroelectrics

Y. Sharma, M.-C. Lee, K. Pitike, K. K. Mishra, Q. Zheng, X. Gao, B. Musico, A. R. Mazza, R. S. Katiyar, V. Keppens, M. Brahlek, D. A. Yarotski, R. P. Prasankumar, A. Chen, V. R. Cooper, T. Z. Ward ACS Appl. Mater. Interfaces 14 11962 (2022)

121. Computationally accelerated discovery of high entropy pyrochlore oxides

K. Pitike, A. Macias, M. Eisenbach, C. A. Bridges, V. R. Cooper Chem. Mater. 34 1459 (2022)

120. Bettye Washington Greene: An industrial chemist and inventor who lit a path for innovation

C. Brundidge, V. R. Cooper JOM 74 334 (2022)

119. Unintended consequence of topochemical reduction of SrFeO₃ to SrFeO₂: Design of infinite layered-oxides

T. Ferreira, S. R. Acharya, Y. W. Li, D. Parker, A. S. Sefat, V. R. Cooper Phys. Rev. Mater. 5 123401 (2021)

118. Design and realization of Ohmic and Schottky interfaces for oxide electronics

J. Zhang, Y.-Y. Pai, J. Lapano, A. R. Mazza, H. N. Lee, R. Moore, B. J. Lawrie, T. Z. Ward, G. Eres, V. R. Cooper, M. Brahlek Small Sci. 2 2100087 (2021)

117. Design of tough adhesive from commodity thermoplastics through dynamic crosslinking

Md. Rahman, C. Bowland, S. Ge, S. R. Acharya, S. Kim, V. R. Cooper, X. Chen, S. Irle, A. Sokolov, A. Savara, T. Saito Sci. Adv. 7 eabk2451 (2021)

116. Role of pairwise reactions on the synthesis of Li_0.3La_0.57TiO₃ and the resulting structure-property correlations

T. F. Malkowski, R. L. Sacci, R. D. McAuliffe, S. R. Acharya, V. R. Cooper, N. J. Dudney, G. M. Veith Inorg. Chem. 60 14831 (2021)

115. CrI₃ revisited with a many-body ab-initio theoretical approach

T. Ichibha, A. Dzubak, J. T. Krogel, V. R. Cooper, F. A. Reboredo Phys. Rev. Materials 5 064006 (2021)

114. From molecules to solids: A vdW-DF-C09 case study of the mercury dihalides

V. R. Cooper, J. T. Krogel, K. J. Donald J. Phys. Chem. A 125 3978 (2021)

113. Probing the local site disorder and distortion in pyrochlore high-entropy oxides

B. Jiang, C. A. Bridges, R. R. Unocic, K. Pitike, V. R. Cooper, Y. Zhang, D.-Y. Lin, K. Page J. Am. Chem. Soc. 143 4193 (2020)

112. Perspectives on van der Waals density functionals: The case of TiS₂

J. T. Krogel, S. F. Yuk, P. R. C. Kent, V. R. Cooper J. Phys. Chem. 124 9867 (2020)

111. Tuning Fermi levels in intrinsic antiferromagnetic topological insulators MnBi₂Te₄ and MnBi₄Te₇ by Defect Engineering and Chemical Doping

M.-H. Du, J. Yan, V. R. Cooper, M. Eisenbach Adv. Funct. Mater. 31 2006516 (2020)

110. Predicting the phase stability of multi-component high entropy compounds

K. Pitike, S. KC, M. Eisenbach, C. A. Bridges, V. R. Cooper Chem. Mater. 32 7507 (2020)

109. Tuning the magnetic order in cleavable metal Fe₅GeTe₂

A. F. May, M.-H. Du, V. R. Cooper, M. A. McGuire Phys. Rev. Mater. 4 074008 (2020)

108. On the elastic anisotropy of the entropy-stabilized oxide (Mg, Co, Ni, Cu, Zn)O

K. Pitike, A. Marquez-Rossy, A. Flores-Betancourt, D. X. Chen, S. KC, V. R. Cooper, E. Lara-Curzio J. Appl. Phys. 128 015101 (2020)

107. Unexpected crystalline homogeneity from the disordered bond network in La(Cr_0.2Mn_0.2Fe_0.2Co_0.2Ni_0.2)O₃ films

M. Brahlek, A. R. Mazza, K. Pitike, E. Skoropata, J. Lapano, G. Eres, V. R. Cooper., T. Z. Ward Phys. Rev. Mater. 4 054407 (2020)

106. Emerging edge states on the surface of the epitaxial semimetal CuMnAs thin film

G. D. Nguyen, K. Pitike, P. Wadley, V. R. Cooper, M. Yoon T. Berlijn, A.-P. Li Appl. Phys. Lett. 116 061603 (2020)

105. Self-assembled room temperature multiferroic BiFeO₃-LiFe₅O₈ nanocomposites

Y. Sharma, R. Agarwal, L. Collins, Q. Zheng, A. V. Ievlev, R. P. Hermann, V. R. Cooper, S. KC, I. Ivanov, R. S. Katiyar, S. V. Kalinin, H. N. Lee, S. Hong, T. Z. Ward Adv. Funct. Mater. 30 1906849 (2019)

104. Intrinsic interfacial van der Waals monolayers and their effect on the high-temperature superconductor FeSe / SrTiO₃

H. Sims, D. N. Leonard, A. Y. Birenbaum, Z. Ge, T. Berlijn, L. Li, V. R. Cooper, M. F. Chisholm, S. T. Pantelides Phys. Rev. B 100 144103 (2019)

103. Optical response of BiFeO₃ films subjected to uniaxial strain

A. Herklotz, S. F. Rus, C. Sohn, S. KC, V. R. Cooper, E.-J. Guo, T. Z. Ward Phys. Rev. Mater. 3 094410 (2019)

102. Non-conventional mechanism of ferroelectric fatigue via cation migration

A. V. Ievlev, S. KC, R. Vasudvan, Y. Kim, X. Lu, M. Alexe, V. R. Cooper, S. V. Kalinin, O. S. Ovchinnikova Nat. Commun. 10 3064 (2019)

101. Tuning the oxygen electrocatalysis via strain on LaNiO₃(001)

S. F. Yuk, V. R. Cooper Phys. Chem. Chem. Phys. 21 4738 (2019)

100. Electrical transition in isostructural VO₂ thin-film heterostructures

A. Moatti, R. Sachan, V. R. Cooper, J. Narayan Sci. Rep. 9 3009 (2019)

99. Discovery of ABO₃ perovskites as thermal barrier coatings through high-throughput first principles calculations

Y. Liu, V. R. Cooper, B. Wang, H. Xiang, Q. Li, Y Gao, J. Yang, Y. Zhou, B. Liu Mater. Res. Lett. 7 145 (2019)

98. Symmetry-driven phonon chirality and transport in 1D and bulk Ba₃N-derived materials

T. Pandey, C. A. Polanco, V. R. Cooper, D. S. Parker, L. Lindsay Phys. Rev. B 241405(R) (2018)

97. Segregation driven tunable metal-insulator transition on magnetic semiconducting epitaxial manganite thin film surfaces

R. K. Vasudevan, H. Dixit, A. Tselev, L. Qiao, T. Meyer, V. R. Cooper, A. P. Baddorf, H. N. Lee, P. Ganesh, S. V. Kalinin Phys. Rev. Mater. 2 104418 (2018)

96. Oxygen vacancy formation energies in PbTiO₃/SrTiO₃ superlattice

L. Zhang, I. Bredesen, A. Y. Birenbaum P. R. C. Kent, V. R. Cooper, P. Ganesh, H. Xu Phys. Rev. Mater. 2 064409 (2018)

95. Anisotropic antiferromagnetic order in spin-orbit coupled trigonal lattice Ca₂Sr₂IrO₆

J. Sheng, F. Ye, C. Hoffmann, V. R. Cooper, S. Okamoto, J. Terzic, H. Zheng, H. Zhao, G. Cao Phys. Rev. B 97 235116 (2018)

94. Dimensional control of defect dynamics in perovskite oxide superlattices

I. Bredeson, L. Zhang, P. R. C. Kent, V. R. Cooper, H. Xu Phys. Rev. Mater. 2 035401 (2018)

93. High temperature magneto-structural transition in van der Waals-layered α-MoCl₃

M. A. 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 Phys. Rev. Mater. 1 064001 (2017)

92. Continuum Model of Gas Uptake for Inhomogeneous Fluids

Y. Ihm, V. R. Cooper, L. Vlcek, P. Canepa, T. Thonhauser, J. H. Shim, J. R. Morris J. Phys. Chem. C 121 17625 (2017)

91. Symmetry driven control of optical properties of WO₃ films

A. Herklotz, S. F. Rus, S. KC, V. R. Cooper, A. Huon, E.-J. Guo, T. Z. Ward APL Materials 5 066106 (2017)

90. Magnetic behavior and spin-lattice coupling in cleavable, van der Waals layered CrCl₃ crystals

M. A. McGuire, G. Clark, S. KC, W. M. Chance, G. E. Jellison, Jr., V. R. Cooper, X. Xu, B. C. Sales Phys. Rev. Mater. 1 014001 (2017)

89. Electronic and magnetic properties of epitaxial SrRhO₃ films

J. Nichols, S. F. Yuk, C. Sohn, H. Jeen, J. W. Freeland, V. R. Cooper, H. N. Lee Phys. Rev. B 95 245121 (2017)

88. The vdW-DF family of nonlocal exchange-correlation functionals

E. Schröder, V. R. Cooper, K. Berland, B. I. Lundqvist, P. Hyldgaard, T. Thonhauser Noncovalent interactions in quantum chemistry and physics: Theory and applications 241 (2017)

87. Noncovalent interactions in nanotechnology

V. R. Cooper, C. N. Lam, Y. Wang, B. G. Sumpter Noncovalent interactions in quantum chemistry and physics: Theory and applications 417 (2017)

86. Suppression of defects and deep levels using isoelectronic tungsten substitution in monolayer MoSe₂

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, K. Xiao Adv. Funct. Mater. 27 1603850 (2017)

85. Antiferromagnetism in the van der Waals layered spin-lozenge semiconductor CrTe₃

M. A. McGuire, V. O. Garlea, S. KC, V. R. Cooper, J. Yan, H. Cao, B. C. Sales Phys. Rev. B 95 144421 (2017)

84. Towards an accurate description of perovskite ferroelectrics: Exchange and correlation effects

S. F. Yuk, K. Pitike,S. Nakhmanson, M. Eisenbach, Y.-W. Li, V. R. Cooper Sci. Rep. 7 43482 (2017)

83. Forging Fast Ion Conducting Nanochannels With Swift Heavy Ions: The Correlated Role of Local Electronic and Atomic Structure

R. Sachan, V. R. Cooper, B. Liu, D. S. Aidhy, B. K. Voas, M. Lang, X. Ou, C. Trautmann, Y. Zhang, M. F. Chisholm, W. J. Weber J. Phys. Chem. C 121 975 (2017)

82. Chloride-reinforced carbon nanofiber host as effective polysulfide traps in lithium-sulfur batteries

Y. Lu, H. L. Zhuang, K. Zhang, V. R. Cooper, Q. Li Adv. Sci. 3 1600175 (2016)

81. Oxygen vacancy diffusion in bulk SrTiO₃ from density functional theory calculations

L. Zhang, B. Liu, H. Zhuang, P. R. C. Kent, V. R. Cooper, P. Ganesh, H. Xu Com. Mat. Sci. 118 309 (2016)

80. First principles materials design of novel functional oxides

V. R. Cooper, B. K. Voas, C. A. Bridges, J. R. Morris, S. P. Beckman J. Adv. Dielect. 6 1650011 (2016)

79. Tunable one-dimensional electron gas carrier densities at nanostructured oxide interfaces

H. L. Zhuang, L. Zhang, H. Xu, P. R. C. Kent, P. Ganesh, V. R. Cooper Sci. Rep. 6 25452 (2016)

78. Constructing a magnetic handle for antiferromagnetic manganites

A. Glavic, H. Dixit, V. R. Cooper, A. A. Aczel Phys. Rev. B 93 140413(R) (2016)

77. Energy level alignment of self-assembled linear chains of benzenediamine on Au(111) from first principles

G. Li, T. Rangel, Z.-F. Liu, V. R. Cooper, J. B. Neaton Phys. Rev. B 93 125429 (2016)

76. Enhanced bifunctional oxygen catalysis in strained LaNiO₃ perovskites

J. R. Petrie, V. R. Cooper, J. W. Freeland, T. L. Meyer, Z. Zhang, D. A. Lutterman, H. N. Lee J. Am. Chem. Soc. 138 2488 (2016)

75. Recent advances in two-dimensional materials beyond graphene

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, J. A. Robinson ACS Nano 9 11509 (2015)

74. Visualization of electronic density

B. Grosso, V. R. Cooper, P. Pine, A. Hashibon, Y. Yaish, J. Adler Comput. Phys. Commun. 195 1 (2015)

73. Surface chemical reactivity of ultrathin Pd(111) films on Ru(0001): Importance of orbital symmetry in the application of the d-band model

X. Yin, V. R. Cooper, H. H. Weitering, P. C. Snijders J. Phys. Chem. 119 23495 (2015)

72. Rashba effect in single-layer antimony telluroiodide SbTeI

H. L. Zhuang, V. R. Cooper, H. Xu, P. Ganesh, R. G. Hennig, P. R. C. Kent Phys. Rev. B 92 115302 (2015)

71. Stabilization of weak ferromagnetism by strong magnetic response to epitaxial strain in multiferroic BiFeO₃

H. Dixit, J. H. Lee, J. Krogel, S. Okamoto, V. R. Cooper Sci. Rep. 5 12969 (2015)

70. Correlating local structure with electrochemical activity in Li₂MnO₃: A combined experimental and theoretical Raman spectroscopic investigation

R. E. Ruther, A. M. Pezeshki, H. Dixit, R. L. Sacci, V. R. Cooper, J. Nanda, G. M. Veith J. Phys. Chem. C 119 18022 (2015)

69. Understanding strain-induced phase transformations in BiFeO₃ thin films

H. Dixit, C. Beekman, C. M. Schlepütz, W. Siemons, Y. Yang, N. Senabulya, R. Clarke, M. Chi, H. M. Christen, V. R. Cooper Adv. Sci. 2 1500041 (2015)

68. van der Waals forces in density functional theory: a review of the vdW-DF method

K. Berland, V. R. Cooper, K. Lee, E. Schröder, T. Thonhauser, P. Hyldgaard, B. I. Lundqvist Rep. Prog. Phys. 78 066501 (2015)

67. Segregation and trapping of oxygen vacancies near the SrTiO₃ Σ3 (112) [110] tilt grain boundary

B. Liu, V. R. Cooper, Y. Zhang, W. J. Weber Acta Mat. 90 394 (2015)

66. Strain engineering of the electronic properties in δ-doped oxide superlattices

J. H. You, J. H. Lee, S. Okamoto, V. R. Cooper, H. N. Lee J. Phys. D: Appl. Phys. 48 085303 (2015)

65. Coupling of structure and magnetism in the two-dimensional ferromagnet CrI₃

M. A. McGuire, H. Dixit, V. R. Cooper, B. C. Sales Chem. Mater. 27 612 (2015)

64. Facet dependent disorder in pristine high voltage Lithium-Manganese-rich cathodes

H. Dixit, W. Zhou, J.-C. Idrobo, J. Nanda, V. R. Cooper ACS Nano 8 12710 (2014)

63. Transparent conducting oxides: A δ-doped superlattice approach

V. R. Cooper, S. S. A. Seo, S. Lee, J. S. Kim, W. S. Choi, S. Okamoto, H. N. Lee Sci. Rep. 4 6021 (2014)

62. Understanding the interactions between oxygen vacancies at SrTiO₃ (001) surfaces

H. Zhuang, P. Ganesh, V. R. Cooper, H. Xu, P. R. C. Kent Phys. Rev. B 90 064106 (2014)

61. Special quasirandom structures to study the (K_0.5Na_0.5)NbO₃ random alloy

B. K. Voas, T.-M. Usher, X. Liu, J. L. Jones, X. Tan, V. R. Cooper, S. P. Beckman Phys. Rev. B 90 024105 (2014)

60. Composition dependent intrinsic defect structures in SrTiO₃

B. Liu, V. R. Cooper, H. Xu, H. Xiao, Y. Zhang, W. J. Weber Phys. Chem. Chem. Phys. 16 15590 (2014)

59. van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions

K. Berland, C. A. Arter, V. R. Cooper, K. Lee, B. I. Lundqvist, E. Schröder, T. Thonhauser, P. Hyldgaard J. Chem. Phys. 140 18A539 (2014)

58. Theoretical studies of the effects of Th and Ce additions to microstructural stability in Ir

F. W. Averill, J. R. Morris, V. R. Cooper Phil. Mag. 94 991 (2014)

57. J_eff=1/2 Mott spin-orbit insulating state close to the cubic limit in Ca₄IrO₆

S. Calder, G.-X Cao, S. Okamoto, J. W. Kim, V. R. Cooper, Z. Gai, B. C. Sales, M. D. Lumsden, D. Mandrus, A. D. Christianson Phys. Rev. B 89 081104 (R) (2014)

56. Thickness dependent carrier density at the surface of SrTiO₃ (111) slabs

N. Sivadas, H. Dixit, V. R. Cooper, D. Xiao Phy. Rev. B 89 075303 (2014)

55. Microstructure-dependent gas adsorption: Accurate predictions of methane uptake in nanoporous carbons

Y. Ihm, V. R. Cooper, N. C. Gallego, C. I. Contescu, J. R. Morris J. Chem. Theory Comput. 10 1 (2014)

54. Reversal of the lattice structure of SrCoO_x epitaxial thin films using real-time optical spectroscopy and first-principles calculations

W. S. Choi, H. Jeen, J. H. Lee, S. S. A. Seo, V. R. Cooper, K. M. Rabe, H. N. Lee Phys. Rev. Lett. 111 097401 (2013)

53. Modern approaches to studying gas adsorption in nanoporous carbons

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, N. C. Gallego J. Mater. Chem. A 1 9341 (2013)

52. La-driven morphotropic phase boundary in the Bi(Zn_1/2Ti_1/2)O₃-La(Zn_1/2Ti_1/2)O₃-PbTiO₃ solid solution

V. R. Cooper, J. R. Morris, S. Takagi, D. J. Singh Chem. Mater. 24 4477 (2012)

51. Windowed carbon nanotubes for efficient CO₂ removal

H Liu, V. R. Cooper, S. Dai, D. E. Jiang J. Phys. Chem. Lett. 3 3343 (2012)

50. The influence of dispersion interactions on the hydrogen adsorption properties of expanded graphite

Y. Ihm, V. R. Cooper, L. Peng, J. R. Morris J. Phys.:Condens. Matter 24 424205 (2012)

49. Fractionally δ-doped oxide superlattices for higher carrier mobilities

W. S. Choi, S. Lee, V. R. Cooper, H. N. Lee Nano Lett. 12 4590 (2012)

48. Dielectric-constant-enhanced Hall mobility in complex oxides

W. Siemons, M. A. McGuire, V. R. Cooper, M. D. Biegalski, I. N. Ivanov, G. E. Jellison, L. A. Boatner, B. C. Sales, H. M. Christen Adv. Mater. 24 3965 (2012)

47. Enhanced carrier mobilities in two-dimensional electron gases at III-III/I-V oxide heterostructure interfaces

V. R. Cooper Phys. Rev. B 85 235109 (2012)

46. Molecular adsorption on metal surfaces with a van der Waals density functional

G. Li, I. Tamblyn, V. R. Cooper, H.- J. Gao, J. B. Neaton Phys. Rev. B 85 121409(R) (2012)

45. Molecular self-assembly driven by London dispersion forces

G. Li, V. R. Cooper, J. Cho, S. Du, H.-J. Gao, Z. Zhang Phys. Rev. B 84 241406(R) (2011)

44. Design of a low band gap oxide ferroelectric: Bi₆Ti₄O₁₇

B. Xu, D. J. Singh, V. R. Cooper, Y. P. Feng Euro. Phys. Lett. 94 37006 (2011)

43. First principles prediction of a morphotropic phase boundary in the Bi(Zn_1/2Ti_1/2)O₃-(Bi_1/2Sr_1/2)(Zn_1/2Nb_1/2)O₃ alloy

V. R. Cooper, A. S. Henry, S. Takagi, D. J. Singh Appl. Phys. Lett. 98 122903 (2011)

42. Cooperative behavior of Zn cations in Bi-based perovskites: A comparison of (Bi,Sr)₂ZnNbO₆ and (Bi,Sr)₂MgNbO₆

S. Takagi, V. R. Cooper, D. J. Singh Phys. Rev. B 83 115130 (2011)

41. A van der Waals density functional study of adenine on graphene: Single molecular adsorption and overlayer binding

K. Berland, S. D. Chakarova-Käck, V. R. Cooper, D. C. Langreth, E. Schröder J. Phys.: Condens. Matter 23 135001 (2011)

40. Relationship between bond stiffness and electrical energy storage capacity in oxides: density functional calculations for h-La₂O₃, MgO and BeO

B. Xu, V. R. Cooper, D. J. Singh, Y. P. Feng Phys. Rev. B 83 064115 (2011)

39. Effect of A-site size difference on polar behavior in MBiScNbO₆, (M=Na, K and Rb): Density functional calculations

S. Takagi, A. Subedi, V. R. Cooper, D. J. Singh Phys. Rev. B 82 134108 (2010)

38. Van der Waals density functional: an appropriate exchange functional

V. R. Cooper Phys. Rev. B 81 161104(R) (2010)

37. Polar behavior of double perovskite BiMZnNbO₆ (M=Pb and Sr) from density functional calculations

S. Takagi, A. Subedi, D. J. Singh, V. R. Cooper Phys. Rev. B 81 134106 (2010)

36. Calculated properties of fully hydrogenated single layers of BN, BC₂N, and graphene: graphane and its BN-containing analogues

F. W. Averill, J. R. Morris, V. R. Cooper Phys. Rev. B 80 195411 (2009)

35. Porous graphene as the ultimate membrane for gas separation

D. E. Jiang, V. R. Cooper, S. Dai Nano Lett. 9 4019 (2009)

34. Stacking interactions and DNA intercalation

S. Li, V. R. Cooper, T. Thonhauser, B. I. Lundqvist, D. C. Langreth J. Phys. Chem. B 113 11166 (2009)

33. Enhancing piezoelectricity through polarization-strain coupling in ferroelectric superlattices

V. R. Cooper, K. M. Rabe Phys. Rev. B 79 180101 (R) (2009)

32. Spontaneous formation of dipolar metal nanoclusters

S. E. Mason, E. A. Sokol, V. R. Cooper, A. M. Rappe J. Phys. Chem. A 113 4134 (2009)

31. Theoretical and experimental analysis of H₂ binding in a prototype metal organic framework material

L. Kong, V. R. Cooper, N. Nijem, K. Li, J. Li, Y. J. Chabal, D. C. Langreth Phys. Rev. B 79 081407 (R) (2009)

30. A density functional for sparse matter

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, T. Thonhauser J. Phys.: Condens. Matter 21 084203 (2009)

29. A density functional theory study of the benzene-water complex

S. Li, V. R. Cooper, T. Thonhauser, A. Puzder, D. C. Langreth J. Phys. Chem. A 112 9031 (2008)

28. A van der Waals density functional theory study of the interaction energies of nucleic-acid dimers

V. R. Cooper, T. Thonhauser, D. C. Langreth J. Chem. Phys. 128 204102 (2008)

27. Predicting C-H/π interactions with nonlocal density functional theory

J. Hooper, V. R. Cooper, T. Thonhauser, N. A. Romero, F. Zerilli, D. C. Langreth ChemPhysChem 9 891 (2008)

26. Stacking interactions and the twist of DNA

V. R. Cooper, T. Thonhauser, A. Puzder, E. Schröder, B. I. Lundqvist, D. C. Langreth J. Am. Chem. Soc. 130 1304 (2008)

25. Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond

T. Thonhauser, V. R. Cooper, S. Li, A. Puzder, P. Hyldgaard, D. C. Langreth Phys. Rev. B 76 125112 (2007)

24. Polarization enhancement in short period superlattices via interfacial intermixing

V. R. Cooper, K. Johnston, K. M. Rabe Phys. Rev. B 76 020103 (R) (2007)

23. The effect of octahedral tilting on proton binding sites in pseudo-cubic perovskite oxides

M. A .Gomez, M. A. Griffin, S. Jindal, K. D. Rule, V. R. Cooper J. Chem. Phys. 123 094703 (2005)

22. Support-mediated activation and deactivation of Pt thin-films

V. R. Cooper, A. M. Kolpak, Y. Yourdshahyan, A. M. Rappe Phys. Rev. B. 72 081409 (R) (2005)

21. Development of a bond-valence molecular dynamics model for complex oxides

Y.-H Shin, V. R. Cooper, I. Grinberg, A. M. Rappe Phys. Rev. B 71 054104 (2005)

20. Oxide chemistry and local structure of Pb Zr_xTi_1-xO₃ studied by density functional theory supercell calculations

I. Grinberg, V. R. Cooper, A. M. Rappe Phys. Rev. B 69 144118 (2004)

19. Relationship between local structure and phase transitions of a disordered solid solution

I. Grinberg, V. R. Cooper, A. M. Rappe Nature 419 909 (2002)

Conference Proceedings:

18. Hands-on with OWL: The Oak Ridge Wang-Landau Monte Carlo software suite

Y. W. Li, K. Pitike, M. Eisenbach, V. R. Cooper J. Phys.: Conf. Ser. 2122 012001 (2021)

17. Tracing oxygen transport pathways with in-situ STEM and theory

A. Y. Birenbaum, V. R. Cooper, A. Borisevich Microsc. Microanal. 25 (S2) 1428 (2019)

16. Accurate calculation of CBED patterns for 4D STEM using electron densities calculated by density functional theory

M. P. Oxley, A. Y. Birenbaum, T. Pandey, V. R. Cooper, M. Chi Microsc. Microanal. 24 (S1) 116 (2018)

15. Towards the mechanism of oxygen vacancy formation & ordering via tracking of beam-induced dynamics and density functional theory

A. Y. Birenbaum, L. Qiao, V. R. Cooper, A. Borisevich Microsc. Microanal. 24 (S1) 92 (2018)

14. Investigating ionic transport anisotropy in oxygen deficient lanthanum cobaltites via STEM and first principles theory

A. Y. Birenbaum, L. Qiao, M. D. Biegalski, V. R. Cooper, A. Y. Borisevich Microsc. Microanal. 23 (S1) 1410 (2017)

13. Mini-review of electron density visualization

J. Adler, O. Adler, M. Kreif, O. Cohen, B. Grosso, A. Hashibon, V. R. Cooper Phys. Procedia 68 2 (2015)

12. First principles predictions of van der Waals bonded inorganic crystal structures: Test case, HgCl₂

V. R. Cooper, K. J. Donald Phys. Procedia 68 25 (2015)

11. Hydrogen adsorption at the graphene surface: A vdW-DF perspective

V. R. Cooper, Y. Ihm, J. R. Morris Phys. Procedia 34 34 (2012)

10. Computing dispersion interactions in density functional theory

V. R. Cooper, L. Kong, D. C. Langreth Phys. Procedia 3 1417 (2010)

9. Lattice strain effects in graphane and partially-hydrogenated graphene sheets

J. R. Morris, F. W. Averill, H. He, B. Pan, V. R. Cooper, L. Peng Mater. Res. Soc. Symp. Proc. 1216E 1216-W03-10 (2010)

8. Oxide-supported metal thin-film catalysts: The how and why.

V. R. Cooper, A. M. Kolpak, Y. Yourdshahyan, A. M. Rappe Nanotechnology in Catalysis 3 13 (2007)

7. Accelerated modeling and new ferroelectric materials for Naval SONAR

I. Grinberg, V. R. Cooper, Y.-H. Shin, A. M. Rappe, T. J. Baring, S. B. Cable IEEE Transactions 27 (2004)

6. Catalytic behavior at the nanoscale: CO adsorption on Al₂O₃ supported Pt clusters

Y. Yourdshahyan, V. R. Cooper, A. M. Kolpak, A. M. Rappe Proc. SPIE 5223 223 (2003)

5. Extending first principles modeling with crystal chemistry: A bond-valence based classical potential

V. R. Cooper, I. Grinberg, A. M. Rappe AIP Conf. Proc. 677 220 (2003)

4. Relating fundamental chemsitry and smart materials with DFT calculations

Y. Yourdshahyan, R. P. Kauffman, I. Grinberg, N. Sai, V. R. Cooper, S. E. Mason, A. M. Rappe IEEE Transactions 20 (2003)

3. Local structure of PZT

V. R. Cooper, I. Grinberg, A. M. Rappe AIP Conf. Proc. 626 26 (2002)

Other:

2. Theoretical investigations of complex oxides: Understanding bulk ferroelectrics and oxide-metal interfaces

V. R. Cooper Ph. D. Dissertation (2005)

1. Visualization value: Understanding smart materials from first principles

S. B. Ziegler, V. R. Cooper, A. M. Rappe NAVO MSRC Navigator 9 (2004)