Tags: density functional theory

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  1. First Principles Approach to Understanding Stability and Phase Transitions of Metal A(II)B(IV)hexafluorides

    23 Nov 2015 | Contributor(s):: Pueschel, Charles A.

    Advisors: David S. Sholl, Angus P. Wilkinson, Martin MaldovanM.S.

  2. First Principles Calculations of Thermodynamics of High Temperature Metal Hydrides for NGNP Applications

    21 Sep 2015 | Contributor(s):: Nicholson, Kelly Marie

    Advisors: David S. Sholl, Carson Meredith, Mark Styczynski, Michael Filler, Mo LiIn addition to their potential use at low to moderate temperatures in mobile fuel cell technologies, metal hydrides may also find application as high temperature tritium getterers in the U.S. DOE Next Generation...

  3. Multiple Phase Transition Path and Saddle Point Search in Computer Aided Nano Design

    21 Sep 2015 | Contributor(s):: He, Lijuan

    Advisors: Yan Wang, Graeme Henkelman, Seung Soon Jang, Ting Zhu, David L. McDowellFunctional materials with controllable phase transitions have been widely used in devices for information storage (e.g. hard-disk, CD-ROM, memory) and energy storage (e.g. battery, shape memory alloy). One of the...

  4. Density Functional Theory Study of Alcohol Synthesis Reactions on Alkali-Promoted Mo2C Catalysts

    08 Jun 2015 | Contributor(s):: Li, Liwei

    Advisors: David S. Sholl, Jean-Luc Bredas, Carsten Sievers, Pradeep K. Agrawal, Christopher W. JonesAs an important chemical raw material, alcohols can be used as fuels, solvents and chemical feedstocks to produce a variety of downstream products. With limited fossil fuel resources, alcohol...

  5. Modeling of Complex Molecules Adsorbed on Copper Surfaces

    12 Jan 2015 | Contributor(s):: Wei, Daniel S.

    Advisors: David S. Sholl, Carsten Sievers, Thomas Orlando, Dennis W. Hess, Michael A. FillerThere has been growing demands towards the efficient production of enantiopure compounds through either asymmetric synthesis or separation from racemic mixtures. Recent studies have examined numerous...

  6. Multiscale Modeling of Nanoporous Materials for Adsorptive Separations

    12 Jan 2015 | Contributor(s):: Kulkarni, Ambarish R.

    Advisors: David S. Sholl, Christopher W. Jones, Yoshiaki Kawajiri, Srinivas Garimella, Krista S. WaltonThe detrimental effects of rising CO2 levels on the global climate have made carbon abatement technologies one of the most widely researched areas of recent times. In this thesis, we first...

  7. Electronic Structure and Interlayer Coupling in Twisted Multilayer Graphene

    22 May 2014 | Contributor(s):: Xian, Lede

    Advisors: Mei-Yin Chou, Andrew Zangwill, Edward H. Conrad, Phillip N. First, Angelo BongiornoIt has been shown recently that high-quality epitaxial graphene (EPG) can be grown on the SiC substrate that exhibits interesting physical properties and has great advantages for varies device...