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19102548,18361608,17059272,18247925,17461655,19485451,18236490,19449904,16035849,18533637,16852703,17429553,19606333,15268062,16819874,17523796,16229554,18247987,19382176,15836032,22299912,16853320,19937665,17042576,20113019,16686484,16610894,17343441,17935426,19586095,15740340,18067352,21405030,16771311,17949127,15945755,21197974,15267350,16509724,15473008,15739195,15376250,16542082,17672452,18612996,21393795,15034891,17004818,18412322,16008425,15268355,15740231,20059108,17994846,17508791,20332563,16122329,21399309,19894999,19366259,19531862,19370218,18855434,16321071,18484641,21817390,16942093,17600398,15945764,15070391,15847510,16784263,16833274,19206983,17299835,28199126,20632764,14634999,18052415,21817430,18548526,16942206,22401430,18433188,16633632,18190213,19045366,18680263,15974701,16851373,23822220,15910062,20449389,23927243,18513031,17949200,19705913,21832517,19044867,15634157,17286463,21813978,16542097,17949189,15638648,20607748,21548594,17523793,16853865,18205438,18183321,19239190,15945713,16390140,16494417,15268219,16497069,19405525,15740283,19045296,16526733,15367017,18623101,18642913,16633626,19368442,18247992,19317531,21386250,20370141,18616234,16471660,19848428,21386305,15836398,18536055,17439198,19206387,17705588,18447507,12871812,22075765,18345874,15918713,19691399,16640379,17489631,17042632,16706445,22443747,18361600,15634123,17343444,21836186,19449943,24289338,20590180,17887870,15511175,18412472,16187377,14759214,16144012,19603962,19045182,19128815,16626171,22076118,15586396,18593138,17612735,22331833,16396562,18956108,25259379,17134213,21795782,19388633,15918754,21476771,18601311,19344138,18334349,18500886,15267687,19603985,16821945,19508084,21690923,18190182,18338068,19045392,15836021,15743219,15740190,17929905,18715100,19453197,19296607,18532790,17979376,17461615,19548718,19115295,20866148,16942167,18998658,16331722,16613470,21826290,16689585,21399308,16292901,16509707,18035899,21817381,17994810,15485221,18633546,22101197,18412438,22828479,19099442,17193012,21690882,15473721,17979366,16863376,17328623,16343021,12517169,17688329,15532054,16913794,19655910,20028003,16571062,21693899,19449903,21694122,21828466,19045097,19366267,19421617,30080979,19405483,19548725,21780749,16834227,19355718,19691387,19102537,18315039,26373999,26374020,16689584,17688328,20583801,18766231,21405186,21932913,16623489,19206986,19278213,19305890,20088563,28383917,19206957,19425793,16396561,19722528,17973405,20173231,21690664,19821599,16942129,21393666,19269187,17914856,30918889,18766229,19475189,19102692,19045055,17887826,19090567,19400574,15473816,17091974,18315067,22301576,15945719,19606843,21386602,16633641,17999480,18315027,16964996,17583331,19405496,19045179,20024395,15974730,15918749,16853256,21715805,18627136,20387949,16942305,19229945,15267581,19044948,23329171,21568523,18537228,19154025,18172841,16800484,18496791,15473815,18407702,19039345,18563242,19438272,17107193,15836195,21813979,19236015,17144733,18397087,17919027,21693871,21817225,21411884,19411187,16316239,21291182,16863374,19292551,15267529,19128043,21334905,19317532,12116399,16852835,25330940,19123497,19045370,23164749,19045383,15638693,18781726,17165892,18532819,16471575,20812325,36506214,22280370,21406806,21694154,20192282,21438568,16774413,18975934,21690775,20232956,23515274,15606282,17489594,23030763,17249862,17650925,16884267,17129000,17523792,17165987,26621089,17935418,30964559,16851828,28643702,12670264,21970893,24089744,15268048,15549851,16851787,18205336,18821785,18593130,19067567,16848570,16483194,19045846,19031414,33416390,17902899,18728861,19026045,19045327,12689312,15549881,25250822,21694015,18785153,15880782,21403348,18842024,25388568,21694220,21670843,23211738,17997532,17508789,15372695,17963223,20331283,18163665,18576596,21358033,25767101,32165790,20657910,20066353,20095659,21386554,16706463,15918696,16422627,25747070,17486551,19045850,20424779,17949145,18163668,17091956,19968338,18601319,16965008,18473322,17705582,21813982,24547954,17929962,16471633,32584567,17979378,18433235,21389484,23680803,16854012,25612725,17867736,22280759,19045183,21828550,21133446,15634045,19090565,18647020,16967963,21171687,16607662,17472353,15836045,17286351,18500856,18681634,18238581,17078615,21836321,22044256,17763490,21921313,25407244,21229176,21736349,17919039,17705584,17028696,16942235,22772941,22085973,16852951,17508413,17949194,18491877,19045209,18412465,17887822,28937762,16623524,21283853,18465909,26596156,36757291,18698889,14741018,17388391,16771416,22049110,12827671,28094981,21828716,12691586,18950142,18624472,21694197,16853989,31465216,22514059,16342335,29865805,16999509,24697418,17764235,21393797,18081414,15638563,17997527,27586908,18624540,26583423,16970446,25388668,19585973,15638572,16970472,18826216,19045861,18361577,25760395,21836199,18447454,23565665,16438563,26296124,18447493,18361554,19071937,26593824,17430024,16863340,21744906,21381779,19045250,18397052,18447449,24216945,16512736,15332961,12370945,16494326,10423546,16797658,15847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Modeling bulk and surface Pt using the "Gaussian and plane wave" density functional theory formalism: validation and comparison to k-point plane wave calculations.

Santarossa G, Vargas A, Iannuzzi M, Pignedoli CA, Passerone D, Baiker A. Santarossa G, et al. J Chem Phys. 2008 Dec 21;129(23):234703. doi: 10.1063/1.3037227. J Chem Phys. 2008. PMID: 19102548

Benchmark density functional theory calculations for nanoscale conductance.

Strange M, Kristensen IS, Thygesen KS, Jacobsen KW. Strange M, et al. J Chem Phys. 2008 Mar 21;128(11):114714. doi: 10.1063/1.2839275. J Chem Phys. 2008. PMID: 18361608 Free article.

Structure of liquid water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit.

Lee HS, Tuckerman ME. Lee HS, et al. J Chem Phys. 2006 Oct 21;125(15):154507. doi: 10.1063/1.2354158. J Chem Phys. 2006. PMID: 17059272

Study on the maximum accuracy of the pseudopotential density functional method with localized atomic orbitals versus plane-wave basis sets.

Gusso M. Gusso M. J Chem Phys. 2008 Jan 28;128(4):044102. doi: 10.1063/1.2821023. J Chem Phys. 2008. PMID: 18247925

Density functional theory analysis of the structural and electronic properties of TiO2 rutile and anatase polytypes: performances of different exchange-correlation functionals.

Labat F, Baranek P, Domain C, Minot C, Adamo C. Labat F, et al. J Chem Phys. 2007 Apr 21;126(15):154703. doi: 10.1063/1.2717168. J Chem Phys. 2007. PMID: 17461655

Updated references for the structural, electronic, and vibrational properties of TiO2(B) bulk using first-principles density functional theory calculations.

Ben Yahia M, Lemoigno F, Beuvier T, Filhol JS, Richard-Plouet M, Brohan L, Doublet ML. Ben Yahia M, et al. J Chem Phys. 2009 May 28;130(20):204501. doi: 10.1063/1.3130674. J Chem Phys. 2009. PMID: 19485451

Adsorption of naphthalene and quinoline on Pt, Pd and Rh: a DFT study.

Santarossa G, Iannuzzi M, Vargas A, Baiker A. Santarossa G, et al. Chemphyschem. 2008 Feb 22;9(3):401-13. doi: 10.1002/cphc.200700534. Chemphyschem. 2008. PMID: 18236490

Second-order Møller-Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set.

Marsman M, Grüneis A, Paier J, Kresse G. Marsman M, et al. J Chem Phys. 2009 May 14;130(18):184103. doi: 10.1063/1.3126249. J Chem Phys. 2009. PMID: 19449904

The electronic structure of liquid water within density-functional theory.

Prendergast D, Grossman JC, Galli G. Prendergast D, et al. J Chem Phys. 2005 Jul 1;123(1):014501. doi: 10.1063/1.1940612. J Chem Phys. 2005. PMID: 16035849

Density functional calculations of Pd nanoparticles using a plane-wave method.

Viñes F, Illas F, Neyman KM. Viñes F, et al. J Phys Chem A. 2008 Sep 25;112(38):8911-5. doi: 10.1021/jp8014854. Epub 2008 Jun 6. J Phys Chem A. 2008. PMID: 18533637

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