trunk/chuckDissertation/dissertation.bbl

\begin{thebibliography}{100}

\bibitem{DAW:1993p1640}
M.~Daw, S.~Foiles and M.~Baskes, The embedded-atom method - a review of theory
  and applications. {\em Mater. Sci. Rep.\/}, 9(7-8): 251--310 (Jan 1993).

\bibitem{kimura-quantum}
Y.~Kimura and T.~Cagin, The quantum sutton-chen manybody potential for
  properties of fcc metals.

\bibitem{Chen90}
A.~P. Sutton and J.~Chen, Long-range finnis sinclair potentials. {\em Phil.
  Mag. Lett.\/}, 61: 139--146 (1990).

\bibitem{PhysRevB.59.3527}
Y.~Qi, T.~\c{C}a\v{g}in, Y.~Kimura and W.~A. {Goddard III}, Molecular-dynamics
  simulations of glass formation and crystallization in binary liquid
  metals:\quad{}{C}u-{A}g and {C}u-{N}i. {\em Phys. Rev. B\/}, 59(5):
  3527--3533 (Feb 1999).

\bibitem{wolde:9932}
P.~R. ten Wolde, M.~J. Ruiz-Montero and D.~Frenkel, Numerical calculation of
  the rate of crystal nucleation in a lennard-jones system at moderate
  undercooling. {\em J. Chem. Phys.\/}, 104(24): 9932--9947 (1996).

\bibitem{Greer:1995qy}
A.~L. Greer, Metallic glasses. {\em Science\/}, 267(5206): 1947--1953 (Mar
  1995).

\bibitem{Allen87}
M.~P. Allen and D.~J. Tildesley, {\em Computer Simulations of Liquids\/}.
  Oxford University Press, New York (1987).

\bibitem{Frenkel02}
D.~Frenkel and B.~Smit, {\em Understanding Molecular Simulation:
  \uppercase{F}rom Algorithms to Applications\/}. Academic Press, New York,
  second edition (2002).

\bibitem{Leach01}
A.~R. Leach, {\em Molecular Modeling: Principles and Applications\/}. Pearson
  Educated Limited, Harlow, England, second edition (2001).

\bibitem{Meineke:2004uq}
M.~A. Meineke, C.~F. Vardeman~II, T.~Lin, C.~J. Fennell and J.~D. Gezelter,
  {OOPSE:} an object-oriented parallel simulation engine for molecular
  dynamics. {\em J. Comp Chem\/}, 26(3): 252--271 (2005).

\bibitem{Nieminen:1990hw}
V.~Heine and J.~Hafnner, {\em Many-atom interactions in solids: proceedings of
  the international workshop, Pajulahti, Finland, June 5-9, 1989\/}, volume~48
  of {\em Springer proceedings in physics\/}. Springer-Verlag, Berlin (1990).

\bibitem{Ashcroft:1976zt}
N.~W. Ashcroft and N.~D. Mermin, {\em Solid state physics\/}. Holt, Rinehart
  and Winston, New York (1976).

\bibitem{Drude:1900p1479}
P.~Drude, On the ionic theory of metals. {\em Phys Z\/}, 1: 161--165 (Jan
  1900).

\bibitem{Drude:1900p1481}
P.~Drude, On the electron theory of metals. {\em Ann Phys-Berlin\/}, 1(3):
  566--613 (Jan 1900).

\bibitem{Kittel:1996fk}
C.~Kittel, {\em Introduction to solid state physics\/}. Wiley, New York, 7th
  edition (1996).

\bibitem{Egelstaff:1992yb}
P.~A. Egelstaff, {\em An introduction to the liquid state\/}, volume~7.
  Clarendon Press, Oxford, second edition (1992).

\bibitem{Nrskov:1982p1753}
J.~K. N{\o}rskov, Covalent effects in the effective-medium theory of chemical
  binding: Hydrogen heats of solution in the 3 d metals. {\em Phys. Rev. B\/},
  26(6): 2875--2885 (Sep 1982).

\bibitem{Nrskov:1980p1752}
J.~K. N{\o}rskov and N.~D. Lang, Effective-medium theory of chemical binding:
  Application to chemisorption. {\em Phys. Rev. B\/}, 21(6): 2131--2136 (Mar
  1980).

\bibitem{Stott:1980p1754}
M.~J. Stott and E.~Zaremba, Quasiatoms: An approach to atoms in nonuniform
  electronic systems. {\em Phys. Rev. B\/}, 22(4): 1564--1583 (Aug 1980).

\bibitem{Puska:1981p1755}
M.~J. Puska and M.~Manninen, Atoms embedded in an electron gas: Immersion
  energies. {\em Phys. Rev. B\/}, 24(6): 3037--3047 (Sep 1981).

\bibitem{DAW:1983ht}
M.~Daw and M.~Baskes, Semiempirical, quantum-mechanical calculation of hydrogen
  embrittlement in metals. {\em Phys. Rev. Lett.\/}, 50(17): 1285--1288 (1983).

\bibitem{Daw84}
M.~S. Daw and M.~I. Baskes, Embedded-atom method: Derivation and application to
  impurities, surfaces, and other defects in metals. {\em Phys. Rev. B\/},
  29(12): 6443--6453 (1984).

\bibitem{Hohenberg:1964bs}
P.~Hohenberg and W.~Kohn, Inhomogeneous electron gas. {\em Phys. Rev.\/},
  136(3B): B864--B871 (Nov 1964).

\bibitem{DAW:1989p1673}
M.~Daw, Model of metallic cohesion - the embedded-atom method. {\em Phys. Rev.
  B\/}, 39(11): 7441--7452 (Jan 1989).

\bibitem{PhysRevB.33.7983}
S.~M. Foiles, M.~I. Baskes and M.~S. Daw, Embedded-atom-method functions for
  the fcc metals {C}u, {A}g, {A}u, {N}i, {P}d, {P}t, and their alloys. {\em
  Phys. Rev. B\/}, 33(12): 7983--7991 (Jun 1986).

\bibitem{Voter:95}
A.~F. Voter, {\em Intermetallic Compounds: Principles and Practice\/},
  volume~1, chapter~4, page~77. John Wiley and Sons Ltd (1995).

\bibitem{Rose:1984rw}
J.~H. Rose, J.~R. Smith, F.~Guinea and J.~Ferrante, Universal features of the
  equation of state of metals. {\em Phys. Rev. B\/}, 29(6): 2963--2969 (Mar
  1984).

\bibitem{BASKES:1987p1743}
M.~Baskes, Application of the embedded-atom method to covalent materials - a
  semiempirical potential for silicon. {\em Phys. Rev. Lett.\/}, 59(23):
  2666--2669 (Jan 1987).

\bibitem{BASKES:1992p1735}
M.~Baskes, Modified embedded-atom potentials for cubic materials and
  impurities. {\em Phys. Rev. B\/}, 46(5): 2727--2742 (Jan 1992).

\bibitem{BASKES:1989p1746}
M.~Baskes, J.~Nelson and A.~Wright, Semiempirical modified embedded-atom
  potentials for silicon and germanium. {\em Phys. Rev. B\/}, 40(9): 6085--6100
  (Jan 1989).

\bibitem{Ercolessi88}
F.~Ercolessi, M.~Parrinello and E.~Tosatti, Simulation of gold in the glue
  model. {\em Phil. Mag. A\/}, 58: 213--226 (1988).

\bibitem{Finnis84}
M.~W. Finnis and J.~E. Sinclair, A simple empirical n-body potential for
  transition-metals. {\em Phil. Mag. A\/}, 50: 45--55 (1984).

\bibitem{Qi99}
Y.~Qi, T.~\c{C}a\v{g}in, Y.~Kimura and W.~A. {Goddard III}, Molecular-dynamics
  simulations of glass formation and crystallization in binary liquid metals:
  Cu-ag and cu-ni. 59(5): 3527--3533 (1999).

\bibitem{Ercolessi02}
U.~Tartaglino, E.~Tosatti, D.~Passerone and F.~Ercolessi, Bending strain-driven
  modification of surface resconstructions: Au(111). {\em Phys. Rev. B\/}, 65:
  241406 (2002).

\bibitem{Goldstein:2001uf}
H.~Goldstein, C.~Poole and J.~Safko, {\em Classical Mechanics\/}. Addison
  Wesley, San Francisco, third edition (2001).

\bibitem{Tolman:1938kl}
R.~C. Tolman, {\em The Principles of Statistical Mechanics\/}. Oxford
  University Press, Inc., New York (1938).

\bibitem{McQuarrie:2000yt}
D.~A. McQuarrie, {\em Statistical mechanics\/}. University Science Books,
  Sausalito, Calif. (2000).

\bibitem{swope:637}
W.~C. Swope, H.~C. Andersen, P.~H. Berens and K.~R. Wilson, A computer
  simulation method for the calculation of equilibrium constants for the
  formation of physical clusters of molecules: Application to small water
  clusters. {\em The Journal of Chemical Physics\/}, 76(1): 637--649 (1982).

\bibitem{Verlet67}
L.~Verlet, Computer ``experiments" on classical fluids. \uppercase{I.
  T}hermodynamic properties of \uppercase{L}ennard-\uppercase{J}ones molecules.
  {\em Phys. Rev.\/}, 159(1): 98--103 (1967).

\bibitem{tuckerman:2278}
M.~Tuckerman, B.~J. Berne and G.~J. Martyna, Reply to comment on: Reversible
  multiple time scale molecular dynamics. {\em J. Chem. Phys.\/}, 99(3):
  2278--2279 (1993).

\bibitem{BROOKS:1983uq}
B.~CL and M.~Karplus, Deformable stochastic boundaries in molecular-dynamics.
  {\em J. Chem. Phys.\/}, 79: 6312--6325 (1983).

\bibitem{BROOKS:1985kx}
C.~Brooks, A.~Brunger and M.~Karplus, Active-site dynamics in protein molecules
  - a stochastic boundary molecular-dynamics approach. {\em Biopolymers\/}, 24:
  843--865 (1985).

\bibitem{BRUNGER:1984fj}
A.~Brunger, C.~Brooks and M.~Karplus, Stochastic boundary-conditions for
  molecular-dynamics simulations of st2 water. {\em Chem. Phys. Lett.\/}, 105:
  495--500 (1984).

\bibitem{Schlick:2002hc}
T.~Schlick, {\em Molecular modeling and simulation: an interdisciplinary
  guide\/}, volume v. 21. Springer, New York (2002).

\bibitem{Fox88}
G.~C. Fox, M.~A. Johnson, G.~A. Lyzenga, S.~W. Otto, J.~K. Salmon and D.~W.
  Walker, {\em Solving Promblems on Concurrent Processors\/}, volume~I.
  Prentice-Hall, Englewood Cliffs, NJ (1988).

\bibitem{plimpton95}
S.~Plimpton, Fast parallel algorithms for short-range molecular dymanics. {\em
  J. Comp. Phys.\/}, 117: 1--19 (1995).

\bibitem{Paradyn}
S.~J. Plimpton and B.~A. Hendrickson, Parallel molecular dynamics with the
  embedded atom method. In J.~Broughton, P.~Bristowe and J.~Newsam, editors,
  {\em Materials Theory and Modelling\/}, volume 291 of {\em MRS
  Proceedings\/}, page~37, Materials Research Society, Pittsburgh, PA (1993).

\bibitem{hendrickson:95}
B.~Hendrickson and S.~Plimpton, Parallel many-body simulations without
  all-to-all communication. {\em J. Parallel Distr. Com.\/}, 27: 15--25 (1995).

\bibitem{Pense92}
A.~W. Pense, The decline and fall of the roman denarius. {\em Mat. Char.\/},
  29: 213 (1992).

\bibitem{duwez:1136}
P.~Duwez, R.~H. Willens, W.~Klement and Jr, Continuous series of metastable
  solid solutions in silver-copper alloys. {\em J. Appl. Phys.\/}, 31(6):
  1136--1137 (1960).

\bibitem{Peker93}
A.~Peker and W.~L. Johnson, A highly processable metallic-glass -
  $\mbox{Zr}_{41.2}\mbox{Ti}_{13.8}\mbox{Cu}_{12.5}\mbox{Ni}_{10.0}\mbox{Be}_{%
22.5}$. {\em Appl. Phys. Lett.\/}, 63: 2342--2344 (1993).

\bibitem{Kob95a}
W.~Kob and H.~C. Andersen, Testing mode-coupling theory for a supercooled
  binary lennard-jones mixtures: The van hove corraltion function. {\em Phys.
  Rev. E\/}, 51: 4626--4641 (1995).

\bibitem{Kob95b}
W.~Kob and H.~C. Andersen, Testing mode-coupling theory for a supercooled
  binary lennard-jones mixtures. ii. intermediate scattering function and
  dynamic susceptibility. {\em Phys. Rev. E\/}, 52: 4134--4153 (1995).

\bibitem{Stillinger98}
S.~Sastry, P.~G. Debenedetti and F.~H. Stillinger, Signatures of distinct
  dynamical regimes in the energy landscape of a glass-forming liquid. {\em
  Nature\/}, 393: 554--557 (1998).

\bibitem{Hansen86}
J.~P. Hansen and I.~R. McDonald, {\em Theory of Simple Liquids\/}. Academic
  Press, London (1986).

\bibitem{Gaukel98}
C.~Gaukel and H.~R. Schober, Diffusion mechanisms in under-cooled binary metal
  liquids of $\mbox{Zr}_{67}\mbox{Cu}_{33}$. {\em Solid State Comm.\/}, 107:
  1--5 (1998).

\bibitem{Gezelter99}
J.~D. Gezelter, E.~Rabani and B.~J. Berne, Methods for calculating the hopping
  rate for orientational and spatial diffusion in a molecular liquid:
  $\mbox{CS}_{2}$. {\em J. Chem. Phys.\/}, 110: 3444 (1999).

\bibitem{Rabani97}
E.~Rabani, J.~D. Gezelter and B.~J. Berne, Calculating the hopping rate for
  self-diffusion on rough potential energy surfaces: Cage correlations. {\em J.
  Chem. Phys.\/}, 107: 6867--6876 (1997).

\bibitem{Rabani99}
E.~Rabani, J.~D. Gezelter and B.~J. Berne, Direct observation of
  stretched-exponential relaxation in low-temperature lennard-jones systems
  using the cage correlation function. {\em Phys. Rev. Lett.\/}, 82: 3649
  (1999).

\bibitem{Rabani2000}
E.~Rabani, J.~D. Gezelter and B.~J. Berne, Reply to `comment on ``direct
  observation of stretched-exponential relaxation in low-temperature
  lennard-jones systems using th ecage correlation function'' '. {\em Phys.
  Rev. Lett.\/}, 85: 467 (2000).

\bibitem{Zwanzig83}
R.~Zwanzig, On the relation between self-diffusion and viscosity of liquids.
  {\em J. Chem. Phys.\/}, 79: 4507--4508 (1983).

\bibitem{Blumen83}
A.~Blumen, J.~Klafter and G.~Zumofen, Recombination in amorphous materials as a
  continuous-time random-walk problem. {\em Phys. Rev. B\/}, 27: 3429--3435
  (1983).

\bibitem{Klafter94}
J.~Klafter and G.~Zumofen, Probability distributions for continuous-time random
  walks with long tails. {\em Journal of Physical Chemistry\/}, 98: 7366--7370
  (1994).

\bibitem{Klafter96}
J.~Klafter, M.~Shlesinger and G.~Zumofen, Beyond brownian motion. {\em Physics
  Today\/}, 49: 33--39 (1996).

\bibitem{Shlesinger99}
M.~F. Shlesinger, J.~Klafter and G.~Zumofen, Above, below, and beyond brownian
  motion. {\em Am. J. Phys.\/}, 67: 1253--1259 (1999).

\bibitem{Stillinger82}
F.~H. Stillinger and T.~A. Weber, Hidden structure in liquids. {\em Phys. Rev.
  A\/}, 25(2): 978--989 (1982).

\bibitem{Stillinger83}
F.~H. Stillinger and T.~A. Weber, Dynamics of structural transitions in
  liquids. {\em Phys. Rev. A\/}, 28(4): 2408--2416 (1983).

\bibitem{Stillinger85}
F.~H. Stillinger and T.~A. Weber, Inherent structure theory of liquids in the
  hard-sphere limit. {\em J. Chem. Phys.\/}, 83(9): 4767--4775 (1985).

\bibitem{Weber84}
T.~A. Weber and F.~H. Stillinger, The effect of density on the inherent
  structure in liquids. {\em J. Chem. Phys.\/}, 80(6): 2742--2746 (1984).

\bibitem{Berne90}
B.~J. Berne and R.~Pecora, {\em Dynamic Light Scattering\/}. Robert E. Krieger
  Publishing Company, Inc., Malabar, Florida (1990).

\bibitem{Parkhurst75a}
H.~J. {Parkhurst, Jr.} and J.~Jonas, Dense liquids. i. the effect of density
  and temperature on viscosity of tetramethylsilane and benzene-$\mbox{D}_6$.
  {\em J. Chem. Phys.\/}, 63(6): 2698--2704 (1975).

\bibitem{Parkhurst75b}
H.~J. {Parkhurst, Jr.} and J.~Jonas, Dense liquids. ii. the effect of density
  and temperature on viscosity of tetramethylsilane and benzene. {\em J. Chem.
  Phys.\/}, 63(6): 2705--2709 (1975).

\bibitem{Ngai81}
K.~L. Ngai and F.-S. Liu, Dispersive diffusion transport and noise,
  time-dependent diffusion coefficient, generalized einstein-nernst relation,
  and dispersive diffusion-controlled unimolecular and bimolecular reactions.
  {\em Phys. Rev. B\/}, 24: 1049--1065 (1981).

\bibitem{Gezelter97}
J.~D. Gezelter, E.~Rabani and B.~J. Berne, Can imaginary instantaneous normal
  mode frequencies predict barriers to self-diffusion? {\em J. Chem. Phys.\/},
  107: 4618 (1997).

\bibitem{Gezelter98a}
J.~D. Gezelter, E.~Rabani and B.~J. Berne, Response to 'comment on a critique
  of the instantaneous normal mode (inm) approach to diffusion'. {\em J. Chem.
  Phys.\/}, 109: 4695 (1998).

\bibitem{sheng:184203}
H.~W. Sheng, J.~H. He and E.~Ma, Molecular dynamics simulation studies of
  atomic-level structures in rapidly quenched ag-cu nonequilibrium alloys. {\em
  Phys. Rev. B\/}, 65(18): 184203 (2002).

\bibitem{MURRAY:1984lr}
J.~L. Murray, Calculations of stable and metastable equilibrium diagrams of the
  ag-cu and cd-zn systems. {\em Metall Trans\/}, 15(2): 261--268 (1984).

\bibitem{Banhart:1992sv}
J.~Banhart, H.~Ebert, R.~Kuentzler and J.~Voitl\"{a}nder, Electronic properties
  of single-phased metastable ag-cu alloys. 46(16): 9968--9975 (1992).

\bibitem{Nagel96}
M.~Ediger, C.~Angell and S.~R. Nagel, Supercooled liquids and glasses. 100:
  13200 (1996).

\bibitem{Wendt78}
H.~Wendt and F.~F. Abraham. {\em Phys. Rev. Lett.\/}, 41: 1244 (1978).

\bibitem{Lewis91}
L.~J. Lewis, Atomic dynamics through the glass transition. {\em Phys. Rev.
  B\/}, 44: 4245--4254 (1991).

\bibitem{Liu92}
R.~S. Liu, D.~W. Qi and S.~Wang, Subpeaks of structure factors for rapidly
  quenched metals. {\em Phys. Rev. B\/}, 45: 451--453 (1992).

\bibitem{Tolman20}
R.~C. Tolman, Statistical mechanics applied to chemical kinetics. {\em J. Am.
  Chem. Soc.\/}, 42: 2506 (1920).

\bibitem{Tolman27}
R.~C. Tolman, {\em Statistical Mechanics with Applications to Physics and
  Chemistry\/}. Chemical Catalog Co., New York (1927).

\bibitem{Truhlar00}
D.~G. Truhlar and A.~Kohen. private correspondence.

\bibitem{Buffat:1976yq}
P.~Buffat and J.-P. Borel, Size effect on the melting temperature of gold
  particles. {\em Phys. Rev. A\/}, 13: 2287--2298 (1976).

\bibitem{Chen:1997p2142}
C.~Chen, A.~Herhold, C.~Johnson and A.~ALIVISATOS, Size dependence of
  structural metastability in semiconductor nanocrystals. {\em Science\/},
  276(5311): 398--401 (Jan 1997).

\bibitem{GOLDSTEIN:1992p2138}
A.~Goldstein, C.~Echer and A.~Alivisatos, Melting in semiconductor
  nanocrystals. {\em Science\/}, 256(5062): 1425--1427 (Jan 1992).

\bibitem{Pawlow:1909p2134}
P.~Pawlow, The dependency of the melting point on the surface energy of a solid
  body. (supplement.). {\em Z Phys Chem-Stoch Ve\/}, 65(5): 545--548 (Jan
  1909).

\bibitem{SOLLIARD:1985p2137}
C.~Solliard and M.~Flueli, Surface stress and size effect on the
  lattice-parameter in small particles of gold and platinum. {\em Surf.
  Sci.\/}, 156(JUN): 487--494 (Jan 1985).

\bibitem{TOLBERT:1996p2141}
S.~Tolbert, A.~Herhold, L.~Brus and A.~Alivisatos, Pressure-induced structural
  transformations in si nanocrystals: Surface and shape effects. {\em Phys.
  Rev. Lett.\/}, 76(23): 4384--4387 (Jan 1996).

\bibitem{MORI:1991p2144}
H.~Mori, M.~Komatsu, K.~Takeda and H.~Fujita, Spontaneous alloying of copper
  into gold atom clusters. {\em Phil. Mag. Lett.\/}, 63(3): 173--178 (Jan
  1991).

\bibitem{MORI:1994p2372}
H.~Mori, H.~Yasuda and T.~Kamino, High-resolution electron-microscopy study of
  spontaneous alloying in gold clusters. {\em Phil. Mag. Lett.\/}, 69(5):
  279--283 (Jan 1994).

\bibitem{YASUDA:1996p2387}
H.~Yasuda and H.~Mori, Phase stability and transformation in nanometre-sized
  au-pb alloy clusters produced by spontaneous alloying. {\em Philos. Mag.
  A\/}, 73(3): 567--573 (Jan 1996).

\bibitem{yasuda:1100}
H.~Yasuda, H.~Mori, M.~Komatsu and K.~Takeda, Spontaneous alloying of copper
  atoms into gold clusters at reduced temperatures. {\em J. Appl. Phys.\/},
  73(3): 1100--1103 (1993).

\bibitem{PhysRevLett.69.3747}
H.~Yasuda and H.~Mori, Spontaneous alloying of zinc atoms into gold clusters
  and formation of compound clusters. {\em Phys. Rev. Lett.\/}, 69(26):
  3747--3750 (Dec 1992).

\bibitem{Mori1996244}
H.~Mori and H.~Yasuda, Effect of cluster size on phase stability in nm-sized
  {A}u-{S}b alloy clusters. {\em Mat. Sci. Eng. A\/}, 217-218: 244 -- 248
  (1996), International Conference on Nano-Clusters and Granular Materials.

\bibitem{Schmid:2000ul}
A.~K. Schmid, N.~C. Bartelt and R.~Q. Hwang, Alloying at surfaces by the
  migration of reactive two-dimensional islands. {\em Science\/}, 290(5496):
  1561--1564 (2000).

\bibitem{Das:1999p2397}
D.~Das, P.~Chatterjee, I.~Manna and S.~Pabi, A measure of enhanced diffusion
  kinetics in mechanical alloying of cu-18 at.% al by planetary ball milling.
  {\em Scripta Mater\/}, 41(8): 861--866 (Jan 1999).

\bibitem{ShibataT._ja026764r}
T.~Shibata, B.~Bunker, Z.~Zhang, D.~Meisel, C.~Vardeman and J.~Gezelter,
  Size-dependent spontaneous alloying of {A}u-{A}g nanoparticles. {\em J. Am.
  Chem. Soc.\/}, 124(40): 11989--11996 (2002).

\bibitem{Frenkel:2000p2400}
A.~Frenkel, V.~Machavariani, A.~Rubshtein, Y.~Rosenberg, A.~Voronel and
  E.~Stern, Local structure of disordered au-cu and au-ag alloys. {\em Phys.
  Rev. B\/}, 62(14): 9364--9371 (Jan 2000).

\bibitem{Hodak:2000rb}
J.~H. Hodak, A.~Henglein, M.~Giersig and G.~V. Hartland, Laser-induced
  inter-diffusion in {A}u{A}g core-shell nanoparticles. {\em J. Phys. Chem.
  B\/}, 104: 11708 -- 11718 (2000).

\bibitem{HENGLEIN:1999p2419}
A.~Henglein, Radiolytic preparation of ultrafine colloidal gold particles in
  aqueous solution: Optical spectrum, controlled growth, and some chemical
  reactions. {\em Langmuir\/}, 15(20): 6738--6744 (Jan 1999).

\bibitem{HengleinA._la981278w}
A.~Henglein and D.~Meisel, Radiolytic control of the size of colloidal gold
  nanoparticles. {\em Langmuir\/}, 14(26): 7392--7396 (1998).

\bibitem{MULVANEY:1993p2409}
P.~Mulvaney, M.~Giersig and A.~Henglein, Electrochemistry of multilayer
  colloids - preparation and absorption-spectrum of gold-coated silver
  particles. {\em J. Phys. Chem.\/}, 97(27): 7061--7064 (Jan 1993).

\bibitem{Hodak:2000ek}
J.~H. Hodak, A.~Henglein and G.~V. Hartland, Coherent excitation of acoustic
  breathing modes in bimetallic core&#x2212;shell nanoparticles. {\em J. Phys.
  Chem. B\/}, 104(21): 5053--5055 (2000).

\bibitem{Link:1999p2468}
S.~Link, Z.~Wang and M.~El-Sayed, Alloy formation of gold-silver nanoparticles
  and the dependence of the plasmon absorption on their composition (Jan 1999).

\bibitem{JOHNSON:1989p2479}
R.~Johnson, Alloy models with the embedded-atom method. {\em Phys Rev B\/},
  39(17): 12554--12559 (Jan 1989).

\bibitem{Kohlrausch:1863zv}
F.~Kohlrausch. {\em Pogg. Ann. Physik\/}, 119: 352 (1863).

\bibitem{Williams:1970fk}
G.~Williams and D.~C. Watts, Non-symmeric dielectric relaxation behaviour
  arising from a simple empirical decay function. {\em Trans. Faraday Soc.\/},
  66: 80--85 (1970).

\bibitem{Vardeman-II:2001jn}
C.~F. {Vardeman II} and J.~D. Gezelter, Comparing models for diffusion in
  supercooled liquids: The eutectic composition of the {A}g-{C}u alloy. {\em J.
  Phys. Chem. A\/}, 105(12): 2568 (2001).

\bibitem{Tu:1992uq}
K.~N. Tu and J.~W. Mayer, {\em Electronic Thin Film Science\/}. Macmillian: New
  York (1992).

\bibitem{el-sayed01}
S.~Link and M.~A. El-Sayed, Spectroscopic determination of the melting energy
  of a gold nanorod. {\em J. Chem. Phys.\/}, 114: 2362--2368 (2001).

\bibitem{el-sayed00}
S.~Link, Z.~L. Wang and M.~A. El-Sayed, How does a gold nanorod melt? {\em J.
  Phys. Chem. B\/}, 104: 7867--7870 (2000).

\bibitem{delfatti99}
N.~{Del Fatti}, C.~Voisin, F.~Chevy, F.~Vallee and C.~Flytzanis, Coherent
  acoustic mode oscillation and damping in silver nanoparticles. {\em J. Chem.
  Phys.\/}, 110: 11484--11487 (1999).

\bibitem{hartland02a}
G.~V. Hartland, Coherent vibrational motion in metal particles: Determination
  of the vibrational amplitude and excitation mechanism. {\em J. Chem.
  Phys.\/}, 116: 8048--8055 (2002).

\bibitem{henglein99}
J.~H. Hodak, A.~Henglein and G.~V. Hartland, Size dependent properties of au
  particles: Coherent excitation and dephasing of acoustic vibrational modes.
  {\em J. Chem. Phys.\/}, 111: 8613--8621 (1999).

\bibitem{hartland02c}
J.~E. Sader, G.~V. Hartland and P.~Mulvaney, Theory of acoustic breathing modes
  of core-shell nanoparticles. {\em J. Phys. Chem. B\/}, 106: 1399--1402
  (2002).

\bibitem{HuM._jp020581+}
M.~Hu and G.~Hartland, Heat dissipation for {A}u particles in aqueous solution:
  Relaxation time versus size. {\em J. Phys. Chem. B\/}, 106(28): 7029--7033
  (2002).

\bibitem{hartland02d}
M.~Hu and G.~V. Hartland, Photophysics of metal nanoparticles: Heat dissipation
  and coherent excitation of phonon modes. {\em Proceeding of SPIE\/}, 4803
  (July 2002).

\bibitem{HartlandG.V._jp0276092}
G.~Hartland, M.~Hu and J.~Sader, Softening of the symmetric breathing mode in
  gold particles by laser-induced heating. {\em J. Phys. Chem. B\/}, 107(30):
  7472--7478 (2003).

\bibitem{Simon2001}
D.~T. Simon and M.~R. Geller, Electron-phonon dynamics in an ensemble of nearly
  isolated nanoparticles. {\em Phys. Rev. B\/}, 64: 115412 (2001).

\bibitem{Hartland00}
J.~H. Hodak, A.~Henglein and G.~V. Hartland, Coherent excitation of acoustic
  breathing modes in bimetallic core-shell nanoparticles. {\em J. Chem.
  Phys\/}, 104: 5053--5055 (2000).

\bibitem{Voter:87}
A.~Voter and S.~Chen, Accurate interatomic potentials for ni, al, and ni3al.
  {\em Mat. Res. Soc. Symp. Proc.\/}, 82: 175 (1987).

\bibitem{plimpton93}
S.~J. Plimpton and B.~A. Hendrickson, Parallel molecular dynamics with the
  embedded atom method. {\em MRS Proceedings\/}, 291: 37 (1993).

\bibitem{hoover85}
W.~G. Hoover, Canonical dynamics: Equilibrium phase-space distributions. {\em
  Phys. Rev. A\/}, 31: 1695 (1985).

\bibitem{qhull}
Qhull (1993), software library is available from the National Science and
  Technology Research Center for Computation and Visualization of Geometric
  Structures (The Geometry Center), University of Minnesota. {\tt
  http://www.geom.umn.edu/software/qhull/}.

\bibitem{barber96quickhull}
C.~B. Barber, D.~P. Dobkin and H.~Huhdanpaa, The quickhull algorithm for convex
  hulls. {\em ACM Transactions on Mathematical Software\/}, 22(4): 469--483
  (1996).

\bibitem{BernePecora}
B.~J. Berne and R.~Pecora, {\em Dynamic Light Scattering\/}. Dover
  Publications, Inc., Mineola, New York (2000).

\bibitem{melchionna93}
S.~Melchionna, G.~Ciccotti and B.~L. Holian, Hoover {\sc npt} dynamics for
  systems varying in shape and size. {\em Mol. Phys.\/}, 78: 533--544 (1993).

\bibitem{Lamb1882}
H.~Lamb, On the vibrations of an elastic sphere. {\em Proc. London Math.
  Soc.\/}, 13: 189--212 (1882).

\bibitem{Cerullo1999}
G.~Cerullo, S.~D. Silvestri and U.~Banin, Size-dependent dynamics of coherent
  acoustic phonons in nanocrystal quantum dots. {\em Phys. Rev. B\/}, 60:
  1928--1932 (1999).

\bibitem{Iida1988}
T.~Iida and R.~I.~L. Guthrie, {\em The Physical Properties of Liquid Metals\/}.
  Clarendon Press, Oxford (1988).

\bibitem{Hu:2006lr}
M.~Hu, J.~Chen, Z.-Y. Li, L.~Au, G.~V. Hartland, X.~Li, M.~Marquez and Y.~Xia,
  Gold nanostructures: engineering their plasmonic properties for biomedical
  applications (2006), Chem. Soc. Rev.

\bibitem{West:2003fk}
J.~West and N.~Halas, Engineered nanomaterials for biophotonics applications:
  Improving sensing, imaging, and therapeutics (2003), Annu. Rev. Biomed. Eng.

\bibitem{Dick:2002qy}
K.~Dick, T.~Dhanasekaran, Z.~Zhang and D.~Meisel, Size-dependent melting of
  silica-encapsulated gold nanoparticles. {\em J. Amer. Chem. Soc.\/}, 124:
  2312--2317 (2002).

\bibitem{Link:2000lr}
S.~Link and M.~A. El-Sayed, Shape and size dependence of radiative,
  non-radiative and photothermal properties of gold nanocrystals. {\em
  International Reviews in Physical Chemistry\/}, 19(3): 409--453 (2000).

\bibitem{Mafune01}
F.~Mafune, J.~Kohno, Y.~Takeda and T.~Kondow, Dissociation and aggregation of
  gold nanoparticles under laser irradiation. {\em J. Phys. Chem. B\/},
  105(38): 9050--9056 (Sep 2001).

\bibitem{Plech:2003yq}
A.~Plech, S.~Kurbitz, K.~Berg, H.~Graener, G.~Berg, S.~Gresillon, M.~Kaempfe,
  J.~Feldmann, M.~Wulff and G.~von Plessen, Time-resolved x-ray diffraction on
  laser-excited metal nanoparticles. {\em Europhys. Lett.\/}, 61: 762--768
  (2003).

\bibitem{plech:195423}
A.~Plech, V.~Kotaidis, S.~Gresillon, C.~Dahmen and G.~von Plessen,
  Laser-induced heating and melting of gold nanoparticles studied by
  time-resolved x-ray scattering. {\em Phys. Rev. B\/}, 70(19): 195423 (2004).

\bibitem{Plech:2007rt}
A.~Plech, R.~Cerna, V.~Kotaidis, F.~Hudert, A.~Bartels and T.~Dekorsy, A
  surface phase transition of supported gold nanoparticles. {\em Nano Lett.\/},
  7: 1026--1031 (2007).

\bibitem{Hartland:2003lr}
G.~Hartland, S.~Guillaudeu and J.~Hodak, Laser-induced alloying in metal
  nanoparticles: Controlling spectral properties with light (2003), Molecules
  As Components of Electronic Devices.

\bibitem{Petrova:2007qy}
H.~Petrova, M.~Hu and G.~V. Hartland, Photothermal properties of gold
  nanoparticles. {\em Zeitschrift Fur Physikalische Chemie-International
  Journal of Research In Physical Chemistry \& Chemical Physics\/}, 221:
  361--376 (2007).

\bibitem{Hu:2004lr}
M.~Hu, H.~Petrova and G.~V. Hartland, Investigation of the properties of gold
  nanoparticles in aqueous solution at extremely high lattice temperatures.
  {\em Chem. Phys. Let.\/}, 391(4-6): 220--225 (Jun 2004).

\bibitem{Wilson:2002uq}
O.~Wilson, X.~Hu, D.~Cahill and P.~Braun, Colloidal metal particles as probes
  of nanoscale thermal transport in fluids. {\em Phys. Rev. B\/}, 66 (2002).

\bibitem{VardemanC.F._jp051575r}
C.~Vardeman, P.~Conforti, M.~Sprague and J.~Gezelter, Breathing mode dynamics
  and elastic properties of gold nanoparticles. {\em J. Phys. Chem. B\/},
  109(35): 16695--16699 (2005).

\bibitem{Massalski:1986rt}
T.~B. Massalski, J.~L. Murray, L.~H. Bennett and H.~Baker, {\em Binary alloy
  phase diagrams\/}. American Society for Metals, Metals Park, Ohio (1986).

\bibitem{Ma:2005fk}
E.~Ma, Alloys created between immiscible elements. {\em Progress in Materials
  Science\/}, 50(4): 413--509 (2005).

\bibitem{najafabadi:3144}
R.~Najafabadi, D.~J. Srolovitz, E.~Ma and M.~Atzmon, Thermodynamic properties
  of metastable ag-cu alloys. {\em J. Appl. Phys.\/}, 74(5): 3144--3149 (1993).

\bibitem{Malyavantham:2004cu}
G.~Malyavantham, D.~T. O'Brien, M.~F. Becker, J.~W. Keto and D.~Kovar, Au-cu
  nanoparticles produced by laser ablation of mixtures of au and cu
  microparticles. {\em J. Nanopart. Res.\/}, 6(6): 661 --664 (2004).

\bibitem{Kim:2003lv}
M.~Kim, H.~Na, K.~C. Lee, E.~A. Yoo and M.~Lee, Preperation and
  characterization of au-ag and au-cu alloy nanoparticles in chloroform. {\em
  J. Mat. Chem\/}, 13(7): 1789--1792 (2003).

\bibitem{De:1996ta}
G.~De, M.~Gusso, L.~Tapfer, M.~Catalano, F.~Gonella, G.~Mattei, P.~Mazzoldi and
  G.~Battaglin, Annealing behavior of silver, copper, and silver--copper
  nanoclusters in a silica matrix synthesized by the sol-gel technique. {\em J.
  Appl. Phys.\/}, 80(12): 6734--6739 (1996).

\bibitem{Magruder:1994rg}
R.~H. Magruder, III, D.~H. Osborne, Jr. and R.~A. Zuhr, Non-linear optical
  properties of nanometer dimension {A}g-{C}u particles in silica formed by
  sequential ion implantation. {\em J. Non-Cryst. Solids\/}, 176(2-3): 299
  --303 (1994).

\bibitem{gonzalo:5163}
J.~Gonzalo, D.~Babonneau, C.~N. Afonso and J.-P. Barnes, Optical response of
  mixed ag-cu nanocrystals produced by pulsed laser deposition. {\em J. Appl.
  Phys.\/}, 96(9): 5163--5168 (2004).

\bibitem{HengleinA._jp992950g}
A.~Henglein, Formation and absorption spectrum of copper nanoparticles from the
  radiolytic reduction of {C}u({CN})2-. {\em J. Phys. Chem. B\/}, 104(6):
  1206--1211 (2000).

\bibitem{Kob:1999fk}
W.~Kob, Computer simulations of supercooled liquids and glasses. {\em Journal
  of Physics: Condensed Matter\/}, 11(10): R85--R115 (1999).

\bibitem{Steinhardt:1983mo}
P.~J. Steinhardt, D.~R. Nelson and M.~Ronchetti, Bond-orientational order in
  liquids and glasses. {\em Phys. Rev. B\/}, 28(2): 784--804 (1983).

\bibitem{Chen:2004ec}
Y.~Chen, X.~Bian, J.~Zhang, Y.~Zhang and L.~Wang, Structure and dynamics of
  gold nanocluster under cooling conditions. {\em Modelling and Simulation in
  Materials Science and Engineering\/}, 12(3): 373--379 (2004).

\bibitem{Cleveland:1997jb}
C.~L. Cleveland, U.~Landman, T.~G. Schaaff, M.~N. Shafigullin, P.~W. Stephens
  and R.~L. Whetten, Structural evolution of smaller gold nanocrystals: The
  truncated decahedral motif. {\em Phys. Rev. Lett.\/}, 79: 1873--1876 (1997).

\bibitem{Cleveland:1997gu}
C.~L. Cleveland, U.~Landman, M.~N. Shafigullin, P.~W. Stephens and R.~L.
  Whetten, Structural evolution of larger gold clusters. {\em Z. Phys. D\/},
  40: 503--508 (1997).

\bibitem{Gafner:2004bg}
Y.~Y. Gafner, S.~L. Gafner and P.~Entel, Formation of an icosahedral structure
  during crystallization of nickel nanoclusters. {\em Phys. Sol. State\/},
  46(7): 1327--1330 (2004).

\bibitem{Qi:2001nn}
Y.~Qi, T.~Cagin, W.~L. Johnson and W.~A.~G. III, Melting and crystallization in
  ni nanoclusters: The mesoscale regime. {\em J. Chem. Phys.\/}, 115(1):
  385--394 (2001).

\bibitem{Strandburg:1992qy}
K.~J. Strandburg, {\em Bond-orientational order in condensed matter systems\/}.
  Springer-Verlag, New York (1992).

\bibitem{Breaux:rz}
G.~A. Breaux, B.~Cao and M.~F. Jarrold, Second-order phase transitions in
  amorphous gallium clusters. {\em J. Phys. Chem. B\/}, 10.1021/jp052887x
  (2005).

\bibitem{Wang:2003fk}
W.~Wang, P.~Wen, D.~Zhao, M.~Pan and R.~Wang, Relationship between glass
  transition temperature and debye temperature in bulk metallic glasses. {\em
  J. Mater. Res.\/}, 18: 2747--2751 (2003).

\bibitem{Alcoutlabi:2005kx}
M.~Alcoutlabi and G.~McKenna, Effects of confinement on material behaviour at
  the nanometre size scale. {\em J. Phys.: Condens. Matter\/}, 17: R461--R524
  (2005).

\bibitem{Jiang:2005lr}
H.~Jiang, K.~sik Moon and C.~P. Wong, Synthesis of ag-cu alloy nanoparticles
  for lead-free interconnect materials. {\em Advanced Packaging Materials:
  Processes, Properties and Interfaces, 2005. Proceedings. International
  Symposium on\/}, pages 173--177 (2005).

\bibitem{kotaidis:184702}
V.~Kotaidis, C.~Dahmen, G.~von Plessen, F.~Springer and A.~Plech, Excitation of
  nanoscale vapor bubbles at the surface of gold nanoparticles in water. {\em
  J. Chem. Phys.\/}, 124(18): 184702 (2006).

\bibitem{19521106}
F.~C. Frank, Supercooling of liquids. {\em Proceedings of the Royal Society of
  London. Series A, Mathematical and Physical Sciences\/}, 215(1120): 43--46
  (nov 1952).

\bibitem{19871127}
P.~J. Steinhardt, Icosahedral solids: A new phase of matter? {\em Science\/},
  238(4831): 1242--1247 (nov 1987).

\bibitem{HOARE:1976fk}
M.~HOARE, Stability and local order in simple amorphous packings. {\em Annals
  of the New York Academy of Sciences\/}, 279: 186--207 (1976).

\bibitem{PhysRevLett.60.2295}
H.~J\'onsson and H.~C. Andersen, Icosahedral ordering in the lennard-jones
  liquid and glass. {\em Phys. Rev. Lett.\/}, 60(22): 2295--2298 (May 1988).

\bibitem{PhysRevLett.89.275502}
H.-S. Nam, N.~M. Hwang, B.~D. Yu and J.-K. Yoon, Formation of an icosahedral
  structure during the freezing of gold nanoclusters: Surface-induced
  mechanism. {\em Phys. Rev. Lett.\/}, 89(27): 275502 (Dec 2002).

\bibitem{Waal:1995lr}
B.~W. van~de Waal, On the origin of second-peak splitting in the static
  structure factor of metallic glasses. {\em J Non-Cryst. Solids\/}, 189(1-2):
  118--128 (1995).

\bibitem{HoneycuttJ.Dana_j100303a014}
J.~D. Honeycutt and H.~C. Andersen, Molecular dynamics study of melting and
  freezing of small lennard-jones clusters. {\em J. Phys. Chem.\/}, 91(19):
  4950--4963 (1987).

\bibitem{hsu:4974}
C.~S. Hsu and A.~Rahman, Interaction potentials and their effect on crystal
  nucleation and symmetry. {\em J. Chem. Phys.\/}, 71(12): 4974--4986 (1979).

\bibitem{Iwamatsu:2007lr}
M.~Iwamatsu, Icosahedral binary clusters of glass-forming lennard-jones binary
  alloy. {\em Mat. Sci. Eng. A\/}, 449-451: 975--978 (2007).

\bibitem{nose:1803}
S.~Nose and F.~Yonezawa, Isothermal--isobaric computer simulations of melting
  and crystallization of a lennard-jones system. {\em J. Chem. Phys.\/}, 84(3):
  1803--1814 (1986).

\bibitem{duijneveldt:4655}
J.~S. van Duijneveldt and D.~Frenkel, Computer simulation study of free energy
  barriers in crystal nucleation. {\em J. Chem. Phys.\/}, 96(6): 4655--4668
  (1992).

\bibitem{Zhu:1997lr}
L.~Zhu and A.~E. DePristo, Microstructures of bimetallic clusters: Bond order
  metal simulator for disordered alloys. {\em J. Catal.\/}, 167(2): 400--407
  (1997).

\bibitem{HuangS.-P._jp0204206}
S.-P. Huang and P.~Balbuena, Melting of bimetallic {C}u-{N}i nanoclusters. {\em
  J. Phys. Chem. B\/}, 106(29): 7225--7236 (2002).

\bibitem{MainardiD.S._la0014306}
D.~Mainardi and P.~Balbuena, Monte carlo simulation of {C}u-{N}i nanoclusters:
  Surface segregation studies. {\em Langmuir\/}, 17(6): 2047--2050 (2001).

\bibitem{Ramirez-Caballero:2006lr}
G.~E. Ramirez~Caballero and P.~B. Balbuena, Surface segregation phenomena in
  {P}t{P}d nanoparticles: dependence on nanocluster size. {\em Mol. Sim.\/},
  32(3/4): 297--303 (2006).

\bibitem{0953-8984-18-39-037}
S.~E. Baltazar, A.~H. Romero, J.~L. Rodr\'{i}guez-L\'{o}pez and
  R.~Marto\&ncaron;\'{a}k, Finite single wall capped carbon nanotubes under
  hydrostatic pressure. {\em J. Phys.: Condens. Matter\/}, 18(39): 9119--9128
  (2006).

\bibitem{Baltazar:2006lr}
S.~E. Baltazar, A.~H. Romero, J.~L. Rodriguez-Lopez, H.~Terrones and
  R.~Martonak, Assessment of isobaric-isothermal (npt) simulations for finite
  systems. {\em Comp. Mat. Sci.\/}, 37(4): 526--536 (2006).

\bibitem{calvo:125414}
F.~Calvo and J.~P.~K. Doye, Pressure effects on the structure of nanoclusters.
  {\em Phys. Rev. B\/}, 69(12): 125414 (2004).

\bibitem{Kohanoff:2005}
J.~Kohanoff, A.~Caro and M.~Finnis, An isothermal-isobaric langevin thermostat
  for simulating nanoparticles under pressure: Application to {A}u clusters.
  {\em Chem. Phys. Chem.\/}, 6(9): 1848 -- 1852 (2005).

\bibitem{0953-8984-14-26-101}
D.~Y. Sun and X.~G. Gong, A new constant-pressure molecular dynamics method for
  finite systems. {\em J. Phys.: Condens. Matter\/}, 14(26): L487--L493 (2002).

\bibitem{SpohrE._j100353a043}
E.~Spohr, Computer simulation of the water/platinum interface. {\em J. Phys.
  Chem.\/}, 93(16): 6171--6180 (1989).

\bibitem{Spohr:1995lr}
E.~Spohr, Ion adsorption on metal surfaces. the role of water-metal
  interactions. {\em J. Mol. Liq.\/}, 64(1-2): 91--100 (1995).

\bibitem{DouY._jp003913o}
Y.~Dou, L.~Zhigilei, N.~Winograd and B.~Garrison, Explosive boiling of water
  films adjacent to heated surfaces: A microscopic description. {\em J. Phys.
  Chem. A\/}, 105(12): 2748--2755 (2001).

\bibitem{Meng:2004p151}
S.~Meng, E.~Wang and S.~Gao, Water adsorption on metal surfaces: A general
  picture from density functional theory studies. {\em Phys. Rev. B\/}, 69:
  195404 (Jan 2004).

\bibitem{Meng:2003p289}
S.~Meng, E.~Wang and S.~Gao, A molecular picture of hydrophilic and hydrophobic
  interactions from ab initio density functional theory calculations. {\em J.
  Chem. Phys.\/}, 119: 7617--7620 (Jan 2003).

\bibitem{liu96:new_model}
Y.~Liu and T.~Ichiye, Soft sticky dipole potential for liquid water: a new
  model. {\em J. Phys. Chem.\/}, 100: 2723--2730 (1996).

\bibitem{Bratko85}
D.~Bratko, L.~Blum and A.~Luzar, A simple model for the intermolecular
  potential of water. {\em J. Chem. Phys.\/}, 83(12): 6367--6370 (1985).

\bibitem{Bratko95}
L.~Blum, F.~Vericat and D.~Bratko, Towards an analytical model of water: The
  octupolar model. {\em J. Phys. Chem.\/}, 102(3): 1461--1462 (1995).

\bibitem{fennell04}
C.~J. Fennell and J.~D. Gezelter, On the structural and transport properties of
  the soft sticky dipole(ssd) and related single point water models. {\em J.
  Chem. Phys.\/}, 120(19): 9175--9184 (2004).

\bibitem{Slater}
J.~C. Slater, {\em Quantum Theory of Molecules and Solids Vol. 4: The
  Self-Consistent Field for Molecules and Solids\/}. McGraw-Hill, New York
  (1974).

\bibitem{Perdew1991}
J.~P. Perdew, {\em Unified Theory of Exchange and Correlation Beyond the Local
  Density Approximation\/}, page~11. Electronic Structure of Solids, Akademie
  Verlag, Berlin (1991).

\bibitem{PERDEW:1992xi}
J.~Perdew, J.~Chevary, S.~Vosko, K.~Jackson, P.~MR, D.~Singh and C.~Fiolhais,
  Atoms, molecules, solids, and surfaces - applications of the generalized
  gradient approximation for exchange and correlation (1992), Physical Review
  B.

\bibitem{HAY:1985xt}
P.~Hay and W.~Wadt, Abinitio effective core potentials for molecular
  calculations - potentials for k to au including the outermost core orbitals.
  {\em J. Chem. Phys.\/}, 82: 299--310 (1985).

\bibitem{LACV3P}
The lacv3p basis set is a triple-zeta contraction of the lacvp basis set
  developed and tested at schr{\"o}dinger, inc.

\bibitem{MCLEAN:1980xi}
A.~Mclean and G.~Chandler, Contracted gaussian-basis sets for molecular
  calculations .1. 2nd row atoms, z=11-18. {\em J. Chem. Phys.\/}, 72:
  5639--5648 (1980).

\bibitem{KRISHNAN:1980aw}
R.~Krishnan, B.~JS, R.~Seeger and J.~Pople, Self-consistent molecular-orbital
  methods .20. basis set for correlated wave-functions. {\em J. Chem. Phys.\/},
  72: 650--654 (1980).

\bibitem{CLARK:1983sb}
T.~Clark, J.~Chandrasekhar, G.~Spitznagel and P.~Schleyer, Efficient diffuse
  function-augmented basis-sets for anion calculations .3. the 3-21+g basis set
  for 1st-row elements, li-f. {\em J. Comp. Chem.\/}, 4: 294--301 (1983).

\bibitem{FRISCH:1984dp}
M.~Frisch, J.~Pople and J.~Binkley, Self-consistent molecular-orbital methods
  .25. supplementary functions for gaussian-basis sets. {\em J. Chem. Phys.\/},
  80: 3265--3269 (1984).

\bibitem{Kresse:1996zm}
G.~Kresse and J.~Furthm{\"u}ller, Efficiency of ab-initio total energy
  calculations for metals and semiconductors using a plane-wave basis set. {\em
  Computational Materials Science\/}, 6(1): 15--50 (1996).

\bibitem{PhysRevB.50.17953}
P.~E. Bl\"ochl, Projector augmented-wave method. {\em Phys. Rev. B\/}, 50(24):
  17953--17979 (Dec 1994).

\bibitem{PhysRevB.59.1758}
G.~Kresse and D.~Joubert, From ultrasoft pseudopotentials to the projector
  augmented-wave method. {\em Phys. Rev. B\/}, 59(3): 1758--1775 (Jan 1999).

\bibitem{PhysRevB.45.13244}
J.~P. Perdew and Y.~Wang, Accurate and simple analytic representation of the
  electron-gas correlation energy. {\em Phys. Rev. B\/}, 45(23): 13244--13249
  (Jun 1992).

\bibitem{PhysRevB.46.6671}
J.~P. Perdew, J.~A. Chevary, S.~H. Vosko, K.~A. Jackson, M.~R. Pederson, D.~J.
  Singh and C.~Fiolhais, Atoms, molecules, solids, and surfaces: Applications
  of the generalized gradient approximation for exchange and correlation. {\em
  Phys. Rev. B\/}, 46(11): 6671--6687 (Sep 1992).

\bibitem{PhysRevB.13.5188}
H.~J. Monkhorst and J.~D. Pack, Special points for brillouin-zone integrations.
  {\em Phys. Rev. B\/}, 13(12): 5188--5192 (Jun 1976).

\end{thebibliography}
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