Computational Investigations of Metal Oxide Surfaces - Metallic Systems: A Quantum Chemist's Perspective - page 224

.148.. Gao. J.. Methods. and. applications. of. combined. quantum. mechanical. and. molecular.
mechanical.potentials..In:.Lipkowitz.KB,.Boyd.DB,.editor.. Reviews in Computational
Chemistry ..Vol..7..New.York:.VCH.Publishers;.1995..pp..119-185.
.149.. Ellis.DE,.Warschkow.O..Evolution.of.classical/quantum.methodologies:.Applications.to.
oxide.surfaces.and.interfaces.. Coordination Chemistry Reviews .2003;238-239:31-53.
.150.. Hafner.J. Ab-initio.simulations.of.materials.using.VASP:.Density-functional.theory.and.
beyond.. Journal of Computational Chemistry .2008;29(13):2044-2078.
.151.. Pacchioni. G.. Modeling. doped. and. defective. oxides. in. catalysis. with. density. func-
tional. theory. methods:. Room. for. improvements.. The Journal of Chemical Physics .
2008;128(18):182505-182510.
.152.. Huang.P,.Carter.EA..Advances.in.correlated.electronic.structure.methods.for.solids,.sur-
faces,.and.nanostructures.. Annual Review of Physical Chemistry .2008;59(1):261-290.
.153.. Held.K..Electronic.structure.calculations.using.dynamical.mean.ield.theory.. Advances
in Physics .2007;56(6):829-926.
.154.. E.W,. Li. X.. Multiscale. modeling. of. crystalline. solids.. In:.Yip. S,. editor.. Handbook of
Materials Modeling ..Vol..A;.2005..pp..1491-1506.
.155.. Lu.H,.Daphalapurkar.NP,.Wang.B,.Roy.S,.Komanduri.R..Multiscale.simulation.from.
atomistic. to. continuum:. Coupling. molecular. dynamics. (MD). with. the. material. point.
method.(MPM).. Philosophical Magazine .2006;86(20):2971-2994.
.156.. Nguyen-Manh. D,. Vitek. V,. Horsield. AP.. Environmental. dependence. of. bonding:. A.
challenge. for. modelling. of. intermetallics. and. fusion. materials.. Progress in Materials
Science .2007;52(2-3):255-298.
.157.. Gu.YT,.Zhang.LC..A.Concurrent.multiscale.method.based.on.the.meshfree.method.and.
molecular.dynamics.analysis.. Multiscale Modeling & Simulation .2006;5(4):1128-1155.
.158.. Zhang.X,.Wang.CY..Application.of.a.hybrid.quantum.mechanics.and.empirical.molecu-
lar.dynamics.multiscale.method.to.carbon.nanotubes.. The European Physical Journal
B—Condensed Matter and Complex Systems .2008;65(4):515-523.
.159.. Wang.QX,.Ng.TY,.Li.H,.Lam.KY..Multiscale.simulation.of.coupled.length-scales.via.
meshless. method. and. molecular. dynamics.. Mechanics of Advanced Materials and
Structures .2009;16(1):1-11.