| 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 | 1 | 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 | 9 | 659-665 | 38 |
| A self-catalyzing hydrogen-storage material | 2008 | Yang, J; Sudik, A; Siegel, DJ, et al. | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 47 | 5 | 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 | 1 | 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 | 6 | 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 | 2 | 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 | 6 | 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 |
