Publications

Journal Articles: 

126. 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 (under review).

125. Effect of cation disorder in high entropy perovskite nickelates

A. R. Mazza, S. R. Acharya, P. Wasik, J. Lapano, J. Li, B. L. Musico, V. Keppens, A. F. May, M. Brahlek, C. Mazzoli, J. Pelliciari, V. Bisogni, V. R. Cooper, T. Z. Ward (under review).

124. Putting error bars on density functional theory

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

123. 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, and T. Z. Ward ACS Appl. Mater. Interfaces 14 11962 (2022)

122. 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)

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

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

120. 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)

119. 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. (2021)

118. 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 and T. Saito Sci. Adv. 7 eabk2451 (2021)

117. 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)

116. 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)

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

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

114. 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 and K. Page J. Am. Chem. Soc. 143 4193 (2021)

113. 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 (2021)

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. 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)

110. Tuning the magnetic order in cleavable metal Fe₅GeTe₂

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

109. 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, and E. Lara-Curzio J. Appl. Phys. 128 015101 (2020)

108. 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)

107. 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 and A.-P. Li Appl. Phys. Lett. 116 061603 (2020)

106. 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 and T. Z. Ward Adv. Funct. Mater. 30 1906849 (2019)

105. 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 and S. T. Pantelides Phys. Rev. B 100 144103 (2019)

104. Optical response of BiFeO₃ films subjected to uniaxial strain

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

103. 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 and O. S. Ovchinnikova Nat. Commun. 10 3064 (2019)

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

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

101. Electrical transition in isostructural VO₂ thin-film heterostructures

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

100. 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, and B. Liu Mater. Res. Lett. 7 145 (2019)

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

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

98. 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 and S. V. Kalinin Phys. Rev. Mater. 2 104418 (2018)

97. Oxygen vacancy formation energies in PbTiO₃/SrTiO₃ superlattice

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

96. 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 and G. Cao Phys. Rev. B 97 235116 (2018)

95. Dimensional control of defect dynamics in perovskite oxide superlattices

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

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

M. McGuire, J. Yan, P. Lampen-Kelley, A. May, V. R. Cooper, L. Lindsay, A. Puretzky L. Liang, S. KC, E. Cakmak, S. Calder and B. C. Sales Phys. Rev. Mater. 1 064001 (2017)

93. Continuum Model of Gas Uptake for Inhomogeneous Fluids

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

92. Symmetry driven control of optical properties of WO₃ films

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

91. 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 and B. C. Sales Phys. Rev. Mater. 1 014001 (2017)

90. Electronic and magnetic properties of epitaxial SrRhO₃ films

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

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

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

88. Noncovalent interactions in nanotechnology

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

87. 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 and K. Xiao Adv. Funct. Mater. 27 1603850 (2017)

86. 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 and B. C. Sales Phys. Rev. B 95 144421 (2017)

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

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

84. 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 and W. J. Weber J. Phys. Chem. C 121 975 (2017)

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

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

82. 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 and H. Xu Com. Mat. Sci. 118 309 (2016)

81. First principles materials design of novel functional oxides

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

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

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

79. Constructing a magnetic handle for antiferromagnetic manganites

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

78. 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 and J. B. Neaton Phys. Rev. B 93 125429 (2016)

77. 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 and H. N. Lee J. Am. Chem. Soc. 138 2488 (2016)

76. 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 and J. A. Robinson ACS Nano 9 11509 (2015)

75. Visualization of electronic density

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

74. 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 and P. C. Snijders J. Phys. Chem. 119 23495 (2015)

73. Rashba effect in single-layer antimony telluroiodide SbTeI

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

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

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

71. 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 and G. M. Veith J. Phys. Chem. C 119 18022 (2015)

70. 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 and V. R. Cooper Adv. Sci. 2 1500041 (2015)

69. 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 and B. I. Lundqvist Rep. Prog. Phys. 78 066501 (2015)

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

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

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

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

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

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

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

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

64. 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 and H. N. Lee Sci. Rep. 4 6021 (2014)

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

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

62. 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 and S. P. Beckman Phys. Rev. B 90 024105 (2014)

61. Composition dependent intrinsic defect structures in SrTiO₃

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

60. 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 and P. Hyldgaard J. Chem. Phys. 140 18A539 (2014)

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

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

58. 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 and A. D. Christianson Phys. Rev. B 89 081104 (R) (2014)

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

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

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

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

55. 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 and H. N. Lee Phys. Rev. Lett. 111 097401 (2013)

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

53. 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 and D. J. Singh Chem. Mater. 24 4477 (2012)

52. Windowed carbon nanotubes for efficient CO₂ removal

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

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

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

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

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

49. 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 and H. M. Christen Adv. Mater. 24 3965 (2012)

48. 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)

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

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

46. Molecular self-assembly driven by London dispersion forces

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

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

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

44. 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 and D. J. Singh Appl. Phys. Lett. 98 122903 (2011)

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

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

42. 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 and E. Schröder J. Phys.: Condens. Matter 23 135001 (2011)

41. 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 and Y. P. Feng Phys. Rev. B 83 064115 (2011)

40. 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 and D. J. Singh Phys. Rev. B 82 134108 (2010)

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

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

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

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

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

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

36. Porous graphene as the ultimate membrane for gas separation

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

35. Stacking interactions and DNA intercalation

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

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

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

33. Spontaneous formation of dipolar metal nanoclusters

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

32. 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 and D. C. Langreth Phys. Rev. B 79 081407 (R) (2009)

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

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

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

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

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

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

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

27. Stacking interactions and the twist of DNA

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

26. 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 and D. C. Langreth Phys. Rev. B 76 125112 (2007)

25. Polarization enhancement in short period superlattices via interfacial intermixing

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

24. 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 and V. R. Cooper J. Chem. Phys. 123 094703 (2005)

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

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

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

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

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

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

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

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

Conference Proceedings:

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

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

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

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

17. 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 and M. Chi Microsc. Microanal. 24 (S1) 116 (2018)

16. 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 and A. Borisevich Microsc. Microanal. 24 (S1) 92 (2018)

15. 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 and A. Y. Borisevich Microsc. Microanal. 23 (S1) 1410 (2017)

14. Mini-review of electron density visualization

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

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

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

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

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

11. Computing dispersion interactions in density functional theory

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

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

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

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

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

8. Accelerated modeling and new ferroelectric materials for Naval SONAR

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

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

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

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

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

5. Relating fundamental chemsitry and smart materials with DFT calculations

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

4. Local structure of PZT

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

Other:

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

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

2. Visualization value: Understanding smart materials from first principles

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