n -alkyl thiol head-group interactions with the Au(111) surface von Yourdshahyan, Y., Zhang, H. K., Rappe, A. M.

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Adiabatic potential-energy surfaces for oxygen on Al(111) von Yourdshahyan, Y., Razaznejad, B., Lundqvist, B. I.

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Adiabatic potential-energy surface of O2/Al(111): rare entrance-channel barriers but molecularly chemisorbed state apt for abstraction von YOURDSHAHYAN, Y, RAZAZNEJAD, B, LUNDQVIST, B. I

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Structure and energetics of alkanethiol adsorption on the Au(111) surface von Yourdshahyan, Yashar, Rappe, Andrew M

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Adiabatic potential-energy surface of O 2/Al(111): rare entrance-channel barriers but molecularly chemisorbed state apt for abstraction von Yourdshahyan, Y., Razaznejad, B., Lundqvist, B.I.

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Initial sticking of O2 modeled by nonadiabatic charge transfer von Hellman, A., Razaznejad, B., Yourdshahyan, Y., Ternow, H., Zorić, I., Lundqvist, B.I.

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Stability of a flexible polar ionic crystal surface: metastable alumina and one-dimensional surface metallicity von Ruberto, C, Yourdshahyan, Y, Lundqvist, B I

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Initial sticking of O 2 modeled by nonadiabatic charge transfer von Hellman, A., Razaznejad, B., Yourdshahyan, Y., Ternow, H., Zorić, I., Lundqvist, B.I.

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CO on Pt(111) puzzle: A possible solution von Grinberg, Ilya, Yourdshahyan, Yashar, Rappe, Andrew M.

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Density-functional bridge between surfaces and interfaces von LUNDQVIST, B. I, BOGICEVIC, A, OVESSON, S, RAZAZNEJAD, B, RUBERTO, C, RYDBERG, H, SCHRÖDER, E, SIMAK, S. I, WAHNSTRÖM, G, YOURDSHAHYAN, Y, CARLING, K, DUDIY, S. V, GAO, S, HARTFORD, J, HYLDGAARD, P, JACOBSON, N, LANGRETH, D. C, LORENTE, N

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Structure Determination of κ-Al2O3 von Langer, V., Halvarsson, Mats, Smrčok, L., Yourdshahyan, Y., Ruppi, S., Ruberto, C.

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Supported metal electronic structure : Implications for molecular adsorption von COOPER, Valentino R, KOLPAK, Alexie M, YOURDSHAHYAN, Yashar, RAPPE, Andrew M

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Theoretical Structure Determination of a Complex Material: κ-Al2O3 von Yourdshahyan, Yashar, Ruberto, Carlo, Halvarsson, Mats, Bengtsson, Lennart, Langer, Vratislav, Lundqvist, Bengt I., Ruppi, Sakari, Rolander, Ulf

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Adiabatic potential-energy surface of O sub(2)/Al(111): Rare entrance-channel barriers but molecularly chemisorbed state apt for abstraction von Yourdshahyan, Y, Razaznejad, B, Lundqvist, B I

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Theoretical structure determination of a complex material: kappa -Al sub 2 O sub 3 von Yourdshahyan, Y, Ruberto, C, Halvarsson, M, Bengtsson, L, Langer, V, Lundqvist, B I, Ruppi, S, Rolander, U

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Relating fundamental chemistry and smart materials with DFT calculations von Yourdshahyan, Y., Grinberg, I., Sai, N., Cooper, V.R., Mason, S.E., Rappe, A.M., Kauffman, R.P.

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Initial sticking of O2 modeled by nonadiabatic charge transfer von HELLMAN, A, RAZAZNEJAD, B, YOURDSHAHYAN, Y, TERNOW, H, ZORIC, I, LUNDQVIST, B. I

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Structural study of alkane thiols self-assembled on Au(111) surface von Yourdshahyan, Y, Zhang, H K, Rappe, A M

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Surface properties of metastable alumina: A comparative study of κ- and α − Al 2 O 3 von Ruberto, C., Yourdshahyan, Y., Lundqvist, B. I.

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n-Alkyl Thiol Head Group Interactions with the Au(111) Surface von Yourdshahyan, Y, Zhang, H. K, Rappe, A. M

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