L. Wang, K. Umemoto, R.M. Wentzcovitch, T.Y. Chen, C.L. Chien, J.G. Checkelsky, J.C. Eckert, E.D. Dahlberg and C. Leighton, “ Co1-xFexS2: a tunable source of highly spin-polarized electrons,” Phys. Rev. Lett. 94, 056602 (2005).
W.G. Zhu, H.H. Weitering, E.G. Wang, E. Kaxiras, and Z. Zhang, “Contrasting growth modes of Mn on Ge(100) and Ge(111) surfaces: Subsurface segregation versus intermixing,” Phys. Rev. Lett. 93, 126102 (2004).
Y. Mo, K. Varga, E. Kaxiras, and Z. Zhang, “Kinetic pathway for the formation of Fe nanowires on stepped Cu(111) surfaces,” Phys. Rev. Lett. 94, 155503 (2005).
E. L. de la Grandmaison, S.B. Gowda, Y. Saad, M.Tiago, and J.R. Chelikowsky, “ An Efficient Computation of the Coupling Matrix in Time Dependent Density Functional Theory,” Comp. Phys. Comm. 167, 7 (2005).
S. Li, M.M.G. Alemany and J.R. Chelikowsky, “Ab initio calculations for the photoelectron spectra of vanadium clusters,” J. Chem. Phys. 121, 5893 (2004).
S. Li, M.M.G. Alemany and J.R. Chelikowsky, “ Ab initio calculations for the photoelectron spectra of transition metal clusters,” Phys. Rev. B 71, 165433 (20045).
L. Kronik, M. Jain, and J.R. Chelikowsky: “Electronic structure and spin-polarization of MnGaP,” Appl. Phys. Lett. 85, 2014 (2004).
G. Nesher, L. Kronik and J.R. Chelikowsky: “Ab initio absorption spectra of Ge nanocrystals,” Phys. Rev. B 71, 035344 (2005).
X. Huang, E. Lindgren and J.R. Chelikowsky: “Passivating semiconductor nanostructures,” Phys. Rev. B. 71, 165328 (2005).
X. Huang, A. Makmal, J.R. Chelikowsky and L. Kronik: “Size dependent spintronic properties of dilute magnetic semiconductor nanocrystals,” Phys. Rev. Lett. 94, 236801 (2005).
J.R. Chelikowsky and Y. Saad: “Electronic Structure of Clusters and Nanocrystals, Handbook of Theoretical and Computational Nanotechnology,” Editors: Michael Rieth and Wolfram Schommers. (American Scientific), in press.
D. Melnikov and J.R. Chelikowsky: “Quantum Confinement in Phosphorus Doped Silicon Nanocrystals” Phys. Rev. Lett. 92, 046802 (2004).
D. Melnikov and J.R. Chelikowsky: “ Electronic affinities and ionization energies in Si and Ge nanocrystals” Phys. Rev. B 69, 113305 (2004).
M.M.G. Alemany, M. Jain, J.R. Chelikowsky and L. Kronik: “A real space pseudopotential method for computing the electronic properties of periodic systems,” Phys. Rev. B 69, 075101 (2004).
E. Ko, M. M. G. Alemany and J.R. Chelikowsky, “Viscosities of liquid CdTe near melting point from ab initio molecular dynamics calculations,” J. Chem. Phys. (submitted).
F.-C. Chuang, C.Z. Wang, S. Ogut, J.R. Chelikowsky and K.M. Ho, “Melting of small Sn clusters by ab initio molecular dynamics simulations,” Phys. Rev. B 69, 165408 (2004).
S. Ogut and J.R. Chelikowsky, “Charge State Dependent Jahn-Teller Distortions of the E-Center Defect in Crystalline Si,” Phys. Rev. Lett. 91, 235503 (2003).
M.E. Dieckmann, B. Eliassson, A. Stathopoulos and A. Ynnermann, “ Connecting shock velocities to electron injection by electrostatic waves,” Phys. Rev. Lett. 92, 65006 (2004).
L. Wang, K. Umemoto, R.M. Wentzcovitch, T.Y. Chen, C.L. Chien, J.G. Checkelsky, J.C. Eckert, E.D. Dahlberg and C. Leighton, "Co1-xFexS2: a tunable source of highly spin polarized electrons," Phys. Rev. Lett. 94, 056602 (2005).
Y. Mo, K. Varga, E. Kaxiras and Z. Zhang, "Kinetic pathway for the formation of Fe nanowires on stepped Cu(111) surfaces," Phys. Rev. Lett. 94, 155503 (2005).
W. Zhu, H. H. Weitering, E. G. Wang, E. Kaxiras and Z. Zhang, "Contrasting Growth Modes of Mn on Ge(100) and Ge(111) Surfaces: Subsurface Segregation versus Intermixing," Phys. Rev. Lett. 93, 126102 (2004).
E. L. de la Grandmaison, S.B. Gowda, Y. Saad, M.Tiago, and J.R. Chelikowsky, "An Efficient Computation of the Coupling Matrix in Time Dependent Density Functional Theory," Comp. Phys. Comm. 167, 7 (2005).
E. Ko, M. M. G. Alemany and J.R. Chelikowsky, "Viscosities of liquid CdTe near the melting point from ab initio molecular dynamics calculations," J. Chem. Phys. 121, 942 (2004).
S. Li, M.M.G. Alemany and J.R. Chelikowsky, "Ab initio calculations for the photoelectron spectra of vanadium clusters," J. Chem. Phys. 121, 5893 (2004).
L. Kronik, M. Jain, and J.R. Chelikowsky, "Electronic structure and spin-polarization of MnGaP," Appl. Phys. Lett. 85, 2014 (2004).
G. Nesher, L. Kronik and J.R. Chelikowsky, "Ab initio absorption spectra of Ge nanocrystals", Phys. Rev. B 71, 035344 (2005).
X. Huang, Eric Lindgren and J.R. Chelikowsky, "Surface passivation method for semiconductor nanostructures," Phys. Rev. B 71, 165328 (2005).
S. Li, M.M.G. Alemany, and J.R. Chelikowsky, "Ab initio calculations of the photoelectron spectra of transition metal clusters," Phys. Rev. B 71, 165433 (2005).
X. Huang, A. Makmal, J. R. Chelikowsky, and L. Kronik, "Size dependent spintronic properties of dilute magnetic semiconductor nanocrystals," Phys. Rev. Lett. 94, 2368 (2005).
K.S. Nakayama, M.M.G. Alemany, H. Kwak, T. Sugano, K. Ohmori, J.R. Chelikowsky and J.H. Weaver, "Electronic Structure of Si(001)-c(4x2) Analyzed by Scanning Tunneling Spectroscopy and Ab Initio Simulations," Phys. Rev. B 73, 035330 (2006).
C. Bekas, Y. Saad, M.L. Tiago and J.R. Chelikowsky, "Computing Charge Densities with Partially Reorthogonalized Lanczos," Comp. Phys. Comm. 171, 175 (2005).
E. Ko, M.M.G. Alemany, J.J. Derby and J.R. Chelikowsky, "Ab Initio simulations of nonstoichiometric Cd_x Te_1-x liquids," J. of Chem. Phys. 123, 084508 (2005).
M.L. Tiago and J.R. Chelikowsky, "First Principles GW-BSE excitations in organic molecules," Solid State Comm. 136, 333 (2005).
M. Lopez, M.L. Tiago, I. Vasiliev and J.R. Chelikowsky, "Real space pseudopotential calculations of the ground state and excited state properties of the water molecule," Phys. Rev. A 72, 052504 (2005).
L. Kronik, M.L. Tiago, M. Lopez del Puerto, and J.R. Chelikowsky, "PARSEC-the pseudopotential algorithm for real space electronic structure calculations: recent advances and novel applications to nano-structures," phys. stat. solidi (b) 243, 1063 (2006).
G. Dalpian, M.L. Tiago, M. Lopez del Puerto, and J.R. Chelikowsky, "Symmetry considerations for semiconductor nanocrystals," Nano Letters 6, 501 (2006).
G. Dalpian and J.R. Chelikowsky, "Self-purification on semiconductor nanocrystals," Phys. Rev. Lett. 96, 226802 (2006).
Y. Saad, Y. Zhou, C. Bekas, M. Tiago and J.R. Chelikowsky, "Diagonalization methods in PARSEC," phys. stat. sol. (b) 243, 2188 (2006).
J.R. Chelikowsky, E. Kaxiras and R.M. Wentzcovitch, "Theory of Spintronic Materials," phys. stat. sol. (b) 243, 2133 (2006).
M.L. Tiago and J.R. Chelikowsky, "Confinement effects in the optical properties of semiconductors," phys. stat. sol. (b) 243, 2151 (2006).
L. Wang, K. Umemto, R.M. Wentzcovitch, T.Y. Chen, C.L. Chien, J.G. Checkelsky, J.C. Eckert, E.D. Dahlberg and C. Leighton, "Composition controlled spin polarization in Co1-xFexS2: Electronic, magnetic, and thermodynamic properties," Phys. Rev. B 73, 144402 (2006).
K. Umemoto, R. M. Wentzcovitch, L. Wang, and C. Leighton, "Electronic structure of Co(1-x)FexS2," physica status solidi (b) 243, 2117 (2006).
T. Tsuchiya, R. M. Wentzcovitch, C. R. S. da Silva, and S. de Gironcoli, "Pressure induced high spin to low spin transition in magnesiowüstite," physica status solidi (b) 243, 2111 (2006).
A. Stathopoulos, "Using the PRIMME eigensolver in materials science applications," physica status solidi (b) 243, 2198 (2006).
S.Y. Quek, J.B. Neaton, M.S. Hybertsen, E. Kaxiras, and S.G. Louie, "First-principles studies of the electronic structure of cyclopentene on Si(001): density functional theory and GW calculations," physica status solidi (b) 243, 2048 (2006).
W. Zhu and E. Kaxiras, "The Nature of Contact between Pd Leads and Semiconducting Carbon Nanotubes," Nano Letters 6, 1415 (2006).