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1、CASTEPScientificReferences-20111.Xin-ZhengLi,BrentWalker,andAngelosMichaelides,Quantumnatureofthehydrogenbond,PNAS108(2011)6369–6373(abstract)2.A.V.Kolobov,M.Krbal,P.Fons,J.TominagaandT.Uruga,Distortion-triggeredlossoflong-rangeorderinsolidswithbondingenergyhiera
2、rchy,NatureChemistry3(2011)311–316(abstract)3.R.Bassirietal.,ProbingtheatomicstructureofamorphousTa2O5coatings,AppliedPhysicsLetters98(2011)031904(abstract)4.D.Y.Heetal.,Humidityeffectson(001)BaTiO3singlecrystalsurfacewateradsorption,AppliedPhysicsLetters98(2011)
3、062905(abstract)5.HuiyangGouetal.,Energeticstability,structuraltransition,andthermodynamicpropertiesofZnSnO3,AppliedPhysicsLetters98(2011)091914(abstract)6.DongqiuZhaoetal.,Theeffectofelectronegativedifferenceontheelectronicstructureandvisiblelightphotocatalytica
4、ctivityofN-dopedanataseTiO2byfirst-principlescalculations,AppliedPhysicsLetters98(2011)162107(abstract)7.ShengjieDongandHuiZhao,First-principlesstudiesonmagneticpropertiesofrocksaltstructureMC(M=Ca,Sr,andBa)underpressure,AppliedPhysicsLetters98(2011)182501(abstra
5、ct)8.Qi-JunLiuandZheng-TangLiu,First-principlesgeneralizedgradientapproximation+UstudyofcubicCuAl2O4,AppliedPhysicsLetters99(2011)091902(abstract)9.M.Marquesetal.,CrystalStructuresofDenseLithium:AMetal-Semiconductor-MetalTransition,PhysicalReviewLetters106(2011)0
6、95502(abstract)10.JianSun,DennisD.Klug,ChrisJ.Pickard,andRichardJ.Needs,ControllingtheBondingandBandGapsofSolidCarbonMonoxidewithPressure,PhysicalReviewLetters106(2011)145502(abstract)11.H.Hedgelandetal.,WeakIntermolecularInteractionsinanIonicallyBoundMolecularAd
7、sorbate:Cyclopentadienyl/Cu(111),PhysicalReviewLetters106(2011)186101(abstract)1.T.Matsuokaetal.,StructuralandValenceChangesofEuropiumHydrideInducedbyApplicationofHigh-PressureH2,PhysicalReviewLetters107(2011)025501(abstract)2.ChristopherZaum,MichaelRieger,Karste
8、nReuter,andKarinaMorgenstern,AnomalousScalinginHeteroepitaxialIslandDynamicsonAg(100),PhysicalReviewLetters107(2011)046101(abstract)3.D.Kreikemeyer-Lorenzoetal
