Instability of Supported Platinum Nanoparticles in Low-Temperature Fuel Cells
Y. Shao-Horn, W.C. Sheng, S. Chen, P.J. Ferreira, E. Holby, D. Morgan
Topics in Catalysis, 46, 3-4, 285-305 (2007) (Journal Pub)

Transition of nc-SiC Powder Surface into Grain Boundaries during Sintering by Molecular Dynamics Simulation and Neutron Powder Diffraction
M. Wojdyr, Y. Mo, E. Grzanka, S. Stelmakh, S. Gierlotka, Th. Proffen, T. W. Zerda, B. Palosz, I. Szlufarska
Zeitschrift fur Krystallographie, Suppl. 26, 255, (2007) (Journal Pub)

Multimilion-Atom Nanoindentation Simulation of Crystalline Sillicon Carbide: Orientation Dependence and Anisotropic Pileup
H.-P. Chen, R. K. Kalia, A. Nakano, P. Vashishta, I. Szlufarska
Journal of Applied Physcis, 102, 063514 (2007) (Journal Pub)

Ab initio study of the effects of thin CsI coatings on the work function of graphite cathodes
V. Vlahos, J. H. Booske, D. Morgan
Applied Physics Letters, 91, 144102, (2007) (Journal Pub)

A molecular dynamics study of nanoindentation of amorphous silicon carbide
I. Szlufarska, R. Kalia, A.Nakano, P. Vashishta
Journal of Applied Physics, 102, 023509, (2007) (Journal Pub)

Simultaneous Enhancement of Toughness, Ductility, and Strength of Nanocrystalline Ceramics
Y. Mo, I. Szlufarska
Applied Physics Letters, 90, 181926, (2007) (Journal Pub)

Multimilion-Atom Nanoindentation Simulation of Crystalline Silicon Carbide: Orientation Dependence and Anisotropic Pileup
H.-P. Chen, R. K. Kalia, A. Nakano, P. Vashishta, I. Szlufarska
Materials Research Society Proceedings, 1021E (edited by R. F. Cook et al), Warrendale, PA, 2007, 1021-HH03-08 (Journal Pub)

Molecular Dynamics Simulation of High Strain-Rate Deformation in Nanocrystalline Silicon Carbide
Y. Mo, I. Szlufarska (edited by R. F. Cook et al)
Materials Research Society Proceedings 1021E  (edited by R. F. Cook et al), Warrendale, PA, 2007, 1021-HH04-02 (Journal Pub)


Phase Diagram of the Mg Insertion into Chevrel Phases, MgXMo6T8 (T = S, Se) 1. Crystal Structure of the Sulfides
E. Levi, E. Lancry, A. Mitelman, D. Aurbach, G. Ceder, D. Morgan, O. Isnard
Chemistry of Materials, 18, 5492. 2006 (Journal Pub)

Data-mining-driven quantum mechanics for the prediction of structure
Ceder, G.; Morgan, D.; Fischer, C.; Tibbetts, K.; Curtarolo, S.
MRS BULLETIN, v.31, (12): 981-985, (2006) (Invited) (Journal Pub)

Ab initio study of the composition dependence of the pressure-induced spin transition in the (Mg1-x,Fex)O system
Persson, K. ; Bengtson, A. ; Ceder, G. ; Morgan, D.
Geophysical Research Letters, 33, 16, L16306, (2006) (Journal Pub)

Predicting crystal structure by merging data mining with quantum mechanics
Fischer, C. C. ; Tibbetts, K. J. ; Morgan, D. ; Ceder, G.
Nature Materials, 5 (8), 641-646, (2006) (Journal Pub)

Ultra-fast evaluation of protein energies directly from sequence
Grigoryan, G. ; Zhou, F. ; Lustig, S. R. ; Ceder, G. ; Morgan, D. ; Keating, A. E.
Plos Computational Biology, 2, 6, 551-563, (2006) (Journal Pub)

Phase stability of nickel hydroxides and oxyhydroxides
Van der Ven, A. ; Morgan, D. ; Meng, Y. S. ; Cederc, G.
J. Electrochem. Soc., 153, 2, A210-A215 (2006) (Journal Pub)

Atomistic simulations of nanoindentation
Szlufarska, I.
Materials Today , 9, 5, 42-50, (2006) (Invited) (Journal Pub)

Spin transitions in the FexMn1-xS2 system
Persson, K. ; Ceder, G. ; Morgan, D.
Physical Review B, 73, 11, 11520, (2006) (Journal Pub)

Phase stability of Nickel Hydroxides
A. Van der Ven, D. Morgan, Y. S. Meng, and G. Ceder
Journal of Electrochemical Society, 153, 2, A210-A215, (2006) (Journal Pub)

Coarsening of Pt Nanoparticles in Proton Exchange Membrane Fuel Cells Upon Potential Cycling
Y. Shao-Horn, P.J. Ferreira, G.J. la O’, D. Morgan, H. Gasteiger, R. Makhariac
Electrochemical Transactions, 1, 185-195, (2006) (Journal Pub)


Atomistic mechanisms of amorphization during nanoindentation of SiC: a molecular dynamics study
Szlufarska, I. ; Kalia, R. K. ; Nakano, A. ; Vashishta, P.
Physical Review B, 71, 174113, (2005) (Journal Pub)

Coarse-graining protein energetics in sequence variables
Zhou, F. ; Grigoryan, G. ; Lustig, S. R. ; Keating, A. E. ; Ceder, G. ; Morgan, D.
Phys. Rev. Lett., 95, 14, 148103, (2005) (Journal Pub)

Accuracy of Ab-Initio Methods in Predicting the Crystal Structures of Metals: Review of 80 Binary Alloys
S. Curtarolo, D. Morgan, G. Ceder
CALPHAD, 29, 163, (2005) (Journal Pub)

Thermodynamics of spinel LixTiO2 from first principles
Wagemaker, M. ; Van Der Ven, A. ; Morgan, D. ; Ceder, G. ; Mulder, F. M. ; Kearley, G. J.
Chem. Phys., 317, 2-3, 130-136, (2005) (Journal Pub)

A crossover in the mechanical response of nanocrystalline ceramics
Szlufarska, I. ; Nakano, A. ; Vashishta, P.
Science, 309, 5736, 911-914, (2005) (Journal Pub)

Atomistic processes during nanoindentation of amorphous silicon carbide
Szlufarska, I. ; Kalia, R. K. ; Nakano, A. ; Vashishta, P.
Appl. Phys. Lett. , 86, 2, 021915, (2005) (Journal Pub)

Instability of Pt/C electrocatalysts in proton exchange membrane fuel cells – A mechanistic investigation
Ferreira, P. J. ; la O’, G. J. ; Shao-Horn, Y. ; Morgan, D. ; Makharia, R. ; Kocha, S. ; Gasteiger, H. A.
J. Electrochem. Soc., 152, 11, A2256-A227, (2005) (Journal Pub)

Data Mining in Materials Development
D. Morgan, G. Ceder
The Handbook of Materials Modeling, Vol. 1, Springer, pp. 395-421 (2005) (Journal Pub)

High-Throughput and Data Mining with Ab-Initio Methods
D. Morgan, S. Curtarolo, G. Ceder
Meas. Sci. Tech., 16, 296, 1, (2005) (Journal Pub)