Effects of Lanthanide Dopants on Oxygen Diffusion in Yttria-Stabilized Zirconia
Krishnamurthy, R., Srolovitz, D. J., Kudin, K. N., Car, R.
Published in Journal of the American Ceramic Society (01.08.2005)
Published in Journal of the American Ceramic Society (01.08.2005)
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Journal Article
Structure and Conformational Behavior of Biopolymers by Density Functional Calculations Employing Periodic Boundary Conditions. I. The Case of Polyglycine, Polyalanine, and Poly-α-aminoisobutyric Acid in Vacuo
Improta, Roberto, Barone, Vincenzo, Kudin, Konstantin N, Scuseria, Gustavo E
Published in Journal of the American Chemical Society (11.04.2001)
Published in Journal of the American Chemical Society (11.04.2001)
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Journal Article
Thermochemistry of Fluorinated Single Wall Carbon Nanotubes
Bettinger, Holger F, Kudin, Konstantin N, Scuseria, Gustavo E
Published in Journal of the American Chemical Society (26.12.2001)
Published in Journal of the American Chemical Society (26.12.2001)
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Journal Article
A comparison of hybrid density functional theory with photoemission of surface oxides of δ-plutonium
Butterfield, M.T., Durakiewicz, T., Prodan, I.D., Scuseria, G.E., Guziewicz, E., Sordo, J.A., Kudin, K.N., Martin, R.L., Joyce, J.J., Arko, A.J., Graham, K.S., Moore, D.P., Morales, L.A.
Published in Surface science (15.04.2006)
Published in Surface science (15.04.2006)
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Journal Article
Conference Proceeding
Geometry optimization with QM/MM methods II: Explicit quadratic coupling
Vreven, T., Frisch, M. J., Kudin, K. N., Schlegel, H. B., Morokuma, K.
Published in Molecular physics (10.03.2006)
Published in Molecular physics (10.03.2006)
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Journal Article
Structure and Magnetic Properties of Nitroxide Molecular Crystals by Density Functional Calculations Employing Periodic Boundary Conditions
Improta, Roberto, Kudin, Konstantin N, Scuseria, Gustavo E, Barone, Vincenzo
Published in Journal of the American Chemical Society (09.01.2002)
Published in Journal of the American Chemical Society (09.01.2002)
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Journal Article
Oxygen-driven unzipping of graphitic materials
Li, Je-Luen, Kudin, Konstantin N, McAllister, Michael J, Prud'homme, Robert K, Aksay, Ilhan A, Car, Roberto
Published in Physical review letters (05.05.2006)
Published in Physical review letters (05.05.2006)
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Journal Article
Hybrid density-functional theory and the insulating gap of UO2
Kudin, Konstantin N, Scuseria, Gustavo E, Martin, Richard L
Published in Physical review letters (23.12.2002)
Published in Physical review letters (23.12.2002)
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Journal Article
Lattice defects and magnetic ordering in plutonium oxides: a hybrid density-functional-theory study of strongly correlated materials
Prodan, Ionut D, Scuseria, Gustavo E, Sordo, José A, Kudin, Konstantin N, Martin, Richard L
Published in The Journal of chemical physics (01.07.2005)
Published in The Journal of chemical physics (01.07.2005)
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Journal Article
Achieving linear-scaling computational cost for the polarizable continuum model of solvation
Scalmani, Giovanni, Barone, Vincenzo, Kudin, Konstantin N., Pomelli, Christian S., Scuseria, Gustavo E., Frisch, Michael J.
Published in Theoretical chemistry accounts (01.03.2004)
Published in Theoretical chemistry accounts (01.03.2004)
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Journal Article
A comparison of hybrid density functional theory with photoemission of surface oxides of 6-plutonium
Butterfield, M T, Durakiewicz, T, Prodan, I D, Scuseria, G E, Guziewicz, E, Sordo, J A, Kudin, K N, Martin, R L, Joyce, J J, Arko, A J, Graham, K S, Moore, D P, Morales, L A
Published in Surface science (15.04.2006)
Published in Surface science (15.04.2006)
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Journal Article
Single wall carbon nanotubes density of states: comparison of experiment and theory
Avramov, Pavel V., Kudin, Konstantin N., Scuseria, Gustavo E.
Published in Chemical physics letters (21.03.2003)
Published in Chemical physics letters (21.03.2003)
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Journal Article