Publications


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Cu-Au, Ag-Au, Cu-Ag, and Ni-Au intermetallics: First-principles study of temperature-composition phase diagrams and structures 1998 V. Ozoliņš, C. Wolverton, and Alex Zunger  Phys. Rev. B 57 11 6427–6443 120 
Hydrogen in aluminum: First-principles calculations of structure and thermodynamics 2004 Wolverton, C; Ozolins, V; Asta, M Phys. Rev. B 69 14 144109 103 
Destabilizing LiBH4 with a Metal (M = Mg, Al, Ti, V, Cr, or Sc) or Metal Hydride (MH2 = MgH2, TiH2, or CaH2) 2007 Yang, J; Sudik, A; Wolverton, C JOURNAL OF PHYSICAL CHEMISTRY C 111 51 19134-19140 48 
First-Principles Prediction of Thermodynamically Reversible Hydrogen Storage Reactions in the Li-Mg-Ca-B-H System 2009 Ozolins, V; Majzoub, EH; Wolverton, C JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 131 230-237 42 
Thermodynamic guidelines for the prediction of hydrogen storage reactions and their application to destabilized hydride mixtures  2007 Siegel, DJ; Wolverton, C; Ozolins, V PHYSICAL REVIEW B 76 13 134102 42 
First-principles determination of multicomponent hydride phase diagrams: application to the Li-Mg-N-H system  2007 Akbarzadeh, AR; Ozolins, V; Wolverton, C ADVANCED MATERIALS 19 20 3233-3239 39 
Toward Computational Materials Design: The Impact of Density Functional Theory on Materials Research 2006 Hafner, J; Wolverton, C; Ceder, G MRS BULLETIN 31 659-665 38 
A self-catalyzing hydrogen-storage material 2008 Yang, J; Sudik, A; Siegel, DJ, et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 47 882-887 37 
First-Principles Prediction of a Ground State Crystal Structure of Magnesium Borohydride 2008 Ozolins, V; Majzoub, EH; Wolverton, C PHYSICAL REVIEW LETTERS 100 13 135501 36 
Reaction energetics and crystal structure of Li4BN3H10 from first principles 2007 Siegel, DJ; Wolverton, C; Ozolins, V PHYSICAL REVIEW B 75 014101 36 
Theoretical prediction of low-energy crystal structures and hydrogen storage energetics in Li2NH 2006 Magyari-Kope, B; Ozolins, V; Wolverton, C PHYSICAL REVIEW B 73 22 220101 36 
Activation of hydrogen storage materials in the Li-Mg-N-H system: Effect on storage properties  2007 Yang, J; Sudik, A; Wolverton, C JOURNAL OF ALLOYS AND COMPOUNDS 430 1-2 334-338 32 
Hydrogen storage in calcium alanate: First-principles thermodynamics and crystal structures 2007 Wolverton, C; Ozolins, V PHYSICAL REVIEW B 75 064101 30 
First-Principles Calculation of Self-Diffusion Coefficients 2008 Mantina, M; Wang, Y; Arroyave, R, et al. PHYSICAL REVIEW LETTERS 100 21 215901 25 
High capacity hydrogenstorage materials: attributes for automotive applications and techniques for materials discovery 2010 Yang, J; Sudik, A; Wolverton, C, et al. CHEMICAL SOCIETY REVIEWS 39 656-675 22 
Discovery of novel hydrogen storage materials: an atomic scale computational approach  2008 Wolverton, C; Siegel, DJ; Akbarzadeh, AR, et al. JOURNAL OF PHYSICS-CONDENSED MATTER 20 064228 22 
Kinetic improvement in the Mg(NH2)(2)-LiH storage system by product seeding 2007 Sudik, A; Yang, J; Halliday, D, et al. JOURNAL OF PHYSICAL CHEMISTRY C 111 17 6568-6573 21 
Crystal structure and phonon instability of high-temperature β-Ca(BH4)2 2009 Lee, YS; Kim, Y; Cho, YW, et al. PHYSICAL REVIEW B 79 10 104107 17 
Hydrogen storage properties of 2LiNH(2)+ LiBH4+MgH2  2007 Yang, J; Sudik, A; Siegel, DJ, et al. JOURNAL OF ALLOYS AND COMPOUNDS 446  345-349 16 
High throughput screening of the ternary LiNH2-MgH2-LiBH4 phase diagram 2007 Lewis, GJ; Sachtler, JWA; Low, JJ, et al. JOURNAL OF ALLOYS AND COMPOUNDS 446  355-359 16 
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