Phase dependent structural and electronic properties of lanthanum orthophosphate (LaPO4) von Neupane, M R, Garrett, G A, Rudin, S, Andzelm, J W

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Density functional Gaussian-type-orbital approach to molecular geometries, vibrations, and reaction energies von Andzelm, J., Wimmer, E.

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Computational and experimental investigation of morphology in thermoplastic elastomer gels composed of AB/ABA blends in B-selective solvent von Sliozberg, Y. R., Strawhecker, K. E., Andzelm, J. W., Lenhart, J. L.

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Dissociation Chemistry of Gas Molecules on Carbon Nanotubes-Applications to Chemical Sensing von Govind, N., Andzelm, J., Maiti, A.

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A generalized synchronous transit method for transition state location von Govind, Niranjan, Petersen, Max, Fitzgerald, George, King-Smith, Dominic, Andzelm, Jan

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Nanotube-based gas sensors – Role of structural defects von Andzelm, Jan, Govind, Niranjan, Maiti, Amitesh

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Incorporation of solvent effects into density functional calculations of molecular energies and geometries von Andzelm, Jan, Kölmel, Christoph, Klamt, Andreas

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Effect of adsorbates on field emission from carbon nanotubes von Maiti, A, Andzelm, J, Tanpipat, N, von Allmen, P

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Surface Orientation of Polystyrene Based Polymers: Steric Effects from Pendant Groups on the Phenyl Ring von Lenhart, Joseph L, Fischer, Daniel A, Chantawansri, Tanya L, Andzelm, Jan W

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Analytical gradient of the linear combination of Gaussian-type orbitals-local spin density energy von FOURNIER, R, ANDZELM, J, SALAHUB, D. R

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Use of 3-aminopropyltriethoxysilane deposited from aqueous solution for surface modification of III-V materials von Knorr Jr, Daniel B., Williams, Kristen S., Baril, Neil F., Weiland, Conan, Andzelm, Jan W., Lenhart, Joseph L., Woicik, Joseph C., Fischer, Daniel A., Tidrow, Meimei Z., Bandara, Sumith V., Henry, Nathan C.

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Phase behavior of SEBS triblock copolymer gels von Chantawansri, Tanya L., Duncan, Andrew J., Ilavsky, Jan, Stokes, Kristoffer K., Berg, Michael C., Mrozek, Randy A., Lenhart, Joseph L., Beyer, Frederick L., Andzelm, Jan W.

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A local density functional study of the structure and vibrational frequencies of molecular transition-metal compounds von Sosa, Carlos, Andzelm, Jan, Elkin, Brad C, Wimmer, Erich, Dobbs, Kerwin D, Dixon, David A

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Geometry optimization of solids using delocalized internal coordinates von Andzelm, Jan, King-Smith, R.D., Fitzgerald, George

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Theoretical Study of Hydrogen Adsorption and Diffusion on TiN(100) Surface von Siodmiak, M., Govind, N., Andzelm, J., Tanpipat, N., Frenking, G., Korkin, A.

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The structure and energetics of glycine polymorphs based on first principles simulation using density functional theory von Freeman, C. M., Andzelm, J. W., Ewig, C. S., Hill, J.-R., Delley, B.

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A density functional study of the glycine molecule: Comparison with post-Hartree-Fock calculations and experiment von Nguyen, D. T., Scheiner, A. C., Andzelm, J. W., Sirois, S., Salahub, D. R., Hagler, A. T.

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A study of some organic reactions using density functional theory von Baker, Jon, Muir, Max, Andzelm, Jan

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Spin contamination in density functional theory von Baker, Jon, Scheiner, Andrew, Andzelm, Jan

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Atomistic Simulations with Carbon Nanotubes - Classical, Quantum, and Transport Modeling von Maiti, A., Andzelm, J., Svizhenko, A., Anantram, M.P., in het Panhuis, M.

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