id sid tid token lemma pos 4m90dv1702d 1 1 in in ADP 4m90dv1702d 1 2 simulations simulation NOUN 4m90dv1702d 1 3 of of ADP 4m90dv1702d 1 4 metallic metallic ADJ 4m90dv1702d 1 5 interfaces interface NOUN 4m90dv1702d 1 6 , , PUNCT 4m90dv1702d 1 7 a a DET 4m90dv1702d 1 8 critical critical ADJ 4m90dv1702d 1 9 aspect aspect NOUN 4m90dv1702d 1 10 of of ADP 4m90dv1702d 1 11 metallic metallic ADJ 4m90dv1702d 1 12 behavior behavior NOUN 4m90dv1702d 1 13 is be AUX 4m90dv1702d 1 14 missing miss VERB 4m90dv1702d 1 15 from from ADP 4m90dv1702d 1 16 the the DET 4m90dv1702d 1 17 some some PRON 4m90dv1702d 1 18 of of ADP 4m90dv1702d 1 19 the the DET 4m90dv1702d 1 20 most most ADV 4m90dv1702d 1 21 widely widely ADV 4m90dv1702d 1 22 used use VERB 4m90dv1702d 1 23 classical classical ADJ 4m90dv1702d 1 24 molecular molecular ADJ 4m90dv1702d 1 25 dynamics dynamic NOUN 4m90dv1702d 1 26 force force NOUN 4m90dv1702d 1 27 fields field NOUN 4m90dv1702d 1 28 . . PUNCT 4m90dv1702d 2 1 i i PRON 4m90dv1702d 2 2 present present VERB 4m90dv1702d 2 3 a a DET 4m90dv1702d 2 4 modification modification NOUN 4m90dv1702d 2 5 of of ADP 4m90dv1702d 2 6 the the DET 4m90dv1702d 2 7 embedded embed VERB 4m90dv1702d 2 8 atom atom NOUN 4m90dv1702d 2 9 method method NOUN 4m90dv1702d 2 10 ( ( PUNCT 4m90dv1702d 2 11 eam eam NOUN 4m90dv1702d 2 12 ) ) PUNCT 4m90dv1702d 2 13 which which PRON 4m90dv1702d 2 14 allows allow VERB 4m90dv1702d 2 15 for for ADP 4m90dv1702d 2 16 electronic electronic ADJ 4m90dv1702d 2 17 polarization polarization NOUN 4m90dv1702d 2 18 of of ADP 4m90dv1702d 2 19 the the DET 4m90dv1702d 2 20 metal metal NOUN 4m90dv1702d 2 21 by by ADP 4m90dv1702d 2 22 treating treat VERB 4m90dv1702d 2 23 the the DET 4m90dv1702d 2 24 valence valence NOUN 4m90dv1702d 2 25 density density NOUN 4m90dv1702d 2 26 around around ADP 4m90dv1702d 2 27 each each DET 4m90dv1702d 2 28 atom atom NOUN 4m90dv1702d 2 29 as as ADP 4m90dv1702d 2 30 a a DET 4m90dv1702d 2 31 fluctuating fluctuate VERB 4m90dv1702d 2 32 dynamical dynamical ADJ 4m90dv1702d 2 33 quantity quantity NOUN 4m90dv1702d 2 34 . . PUNCT 4m90dv1702d 3 1 the the DET 4m90dv1702d 3 2 densities density NOUN 4m90dv1702d 3 3 are be AUX 4m90dv1702d 3 4 represented represent VERB 4m90dv1702d 3 5 by by ADP 4m90dv1702d 3 6 a a DET 4m90dv1702d 3 7 set set NOUN 4m90dv1702d 3 8 of of ADP 4m90dv1702d 3 9 additional additional ADJ 4m90dv1702d 3 10 fluctuating fluctuating NOUN 4m90dv1702d 3 11 variables variable NOUN 4m90dv1702d 3 12 ( ( PUNCT 4m90dv1702d 3 13 and and CCONJ 4m90dv1702d 3 14 their their PRON 4m90dv1702d 3 15 conjugate conjugate NOUN 4m90dv1702d 3 16 momenta momenta NOUN 4m90dv1702d 3 17 ) ) PUNCT 4m90dv1702d 3 18 which which PRON 4m90dv1702d 3 19 are be AUX 4m90dv1702d 3 20 propagated propagate VERB 4m90dv1702d 3 21 along along ADP 4m90dv1702d 3 22 with with ADP 4m90dv1702d 3 23 the the DET 4m90dv1702d 3 24 nuclear nuclear ADJ 4m90dv1702d 3 25 coordinates coordinate NOUN 4m90dv1702d 3 26 . . PUNCT 4m90dv1702d 4 1 this this DET 4m90dv1702d 4 2 " " PUNCT 4m90dv1702d 4 3 density density NOUN 4m90dv1702d 4 4 readjusting readjusting NOUN 4m90dv1702d 4 5 eam eam NOUN 4m90dv1702d 4 6 " " PUNCT 4m90dv1702d 4 7 ( ( PUNCT 4m90dv1702d 4 8 dr dr PROPN 4m90dv1702d 4 9 - - PUNCT 4m90dv1702d 4 10 eam eam PROPN 4m90dv1702d 4 11 ) ) PUNCT 4m90dv1702d 4 12 preserves preserve VERB 4m90dv1702d 4 13 nearly nearly ADV 4m90dv1702d 4 14 all all PRON 4m90dv1702d 4 15 of of ADP 4m90dv1702d 4 16 the the DET 4m90dv1702d 4 17 useful useful ADJ 4m90dv1702d 4 18 qualities quality NOUN 4m90dv1702d 4 19 of of ADP 4m90dv1702d 4 20 traditional traditional ADJ 4m90dv1702d 4 21 eam eam NOUN 4m90dv1702d 4 22 , , PUNCT 4m90dv1702d 4 23 including include VERB 4m90dv1702d 4 24 bulk bulk ADJ 4m90dv1702d 4 25 elastic elastic ADJ 4m90dv1702d 4 26 properties property NOUN 4m90dv1702d 4 27 and and CCONJ 4m90dv1702d 4 28 surface surface NOUN 4m90dv1702d 4 29 energies energy NOUN 4m90dv1702d 4 30 . . PUNCT 4m90dv1702d 5 1 however however ADV 4m90dv1702d 5 2 , , PUNCT 4m90dv1702d 5 3 it it PRON 4m90dv1702d 5 4 also also ADV 4m90dv1702d 5 5 allows allow VERB 4m90dv1702d 5 6 valence valence NOUN 4m90dv1702d 5 7 electron electron NOUN 4m90dv1702d 5 8 density density NOUN 4m90dv1702d 5 9 to to PART 4m90dv1702d 5 10 migrate migrate VERB 4m90dv1702d 5 11 through through ADP 4m90dv1702d 5 12 the the DET 4m90dv1702d 5 13 metal metal NOUN 4m90dv1702d 5 14 in in ADP 4m90dv1702d 5 15 response response NOUN 4m90dv1702d 5 16 to to ADP 4m90dv1702d 5 17 external external ADJ 4m90dv1702d 5 18 perturbations perturbation NOUN 4m90dv1702d 5 19 . . PUNCT 4m90dv1702d 6 1 i i PRON 4m90dv1702d 6 2 show show VERB 4m90dv1702d 6 3 that that SCONJ 4m90dv1702d 6 4 dr dr PROPN 4m90dv1702d 6 5 - - PUNCT 4m90dv1702d 6 6 eam eam PROPN 4m90dv1702d 6 7 can can AUX 4m90dv1702d 6 8 successfully successfully ADV 4m90dv1702d 6 9 model model VERB 4m90dv1702d 6 10 polarization polarization NOUN 4m90dv1702d 6 11 in in ADP 4m90dv1702d 6 12 response response NOUN 4m90dv1702d 6 13 to to ADP 4m90dv1702d 6 14 external external ADJ 4m90dv1702d 6 15 charges charge NOUN 4m90dv1702d 6 16 , , PUNCT 4m90dv1702d 6 17 capturing capture VERB 4m90dv1702d 6 18 the the DET 4m90dv1702d 6 19 image image NOUN 4m90dv1702d 6 20 charge charge NOUN 4m90dv1702d 6 21 effect effect NOUN 4m90dv1702d 6 22 in in ADP 4m90dv1702d 6 23 atomistic atomistic ADJ 4m90dv1702d 6 24 simulations simulation NOUN 4m90dv1702d 6 25 . . PUNCT 4m90dv1702d 7 1 dr dr PROPN 4m90dv1702d 7 2 - - PUNCT 4m90dv1702d 7 3 eam eam PROPN 4m90dv1702d 7 4 also also ADV 4m90dv1702d 7 5 captures capture VERB 4m90dv1702d 7 6 some some PRON 4m90dv1702d 7 7 of of ADP 4m90dv1702d 7 8 the the DET 4m90dv1702d 7 9 behavior behavior NOUN 4m90dv1702d 7 10 of of ADP 4m90dv1702d 7 11 metals metal NOUN 4m90dv1702d 7 12 in in ADP 4m90dv1702d 7 13 the the DET 4m90dv1702d 7 14 presence presence NOUN 4m90dv1702d 7 15 of of ADP 4m90dv1702d 7 16 uniform uniform ADJ 4m90dv1702d 7 17 electric electric ADJ 4m90dv1702d 7 18 fields field NOUN 4m90dv1702d 7 19 , , PUNCT 4m90dv1702d 7 20 predicting predict VERB 4m90dv1702d 7 21 surface surface NOUN 4m90dv1702d 7 22 charging charging NOUN 4m90dv1702d 7 23 and and CCONJ 4m90dv1702d 7 24 shielding shield VERB 4m90dv1702d 7 25 internal internal ADJ 4m90dv1702d 7 26 to to ADP 4m90dv1702d 7 27 the the DET 4m90dv1702d 7 28 metal metal NOUN 4m90dv1702d 7 29 . . PUNCT 4m90dv1702d 8 1 i i PRON 4m90dv1702d 8 2 further far ADV 4m90dv1702d 8 3 show show VERB 4m90dv1702d 8 4 that that SCONJ 4m90dv1702d 8 5 it it PRON 4m90dv1702d 8 6 predicts predict VERB 4m90dv1702d 8 7 charge charge NOUN 4m90dv1702d 8 8 transfer transfer NOUN 4m90dv1702d 8 9 between between ADP 4m90dv1702d 8 10 the the DET 4m90dv1702d 8 11 constituent constituent NOUN 4m90dv1702d 8 12 atoms atom NOUN 4m90dv1702d 8 13 in in ADP 4m90dv1702d 8 14 alloys alloy NOUN 4m90dv1702d 8 15 , , PUNCT 4m90dv1702d 8 16 leading lead VERB 4m90dv1702d 8 17 to to ADP 4m90dv1702d 8 18 novel novel ADJ 4m90dv1702d 8 19 predictions prediction NOUN 4m90dv1702d 8 20 about about ADP 4m90dv1702d 8 21 unit unit NOUN 4m90dv1702d 8 22 cell cell NOUN 4m90dv1702d 8 23 geometries geometry NOUN 4m90dv1702d 8 24 in in ADP 4m90dv1702d 8 25 layered layered ADJ 4m90dv1702d 8 26 l10 l10 NOUN 4m90dv1702d 8 27 structures.i structures.i PROPN 4m90dv1702d 8 28 have have AUX 4m90dv1702d 8 29 also also ADV 4m90dv1702d 8 30 studied study VERB 4m90dv1702d 8 31 the the DET 4m90dv1702d 8 32 interfacial interfacial ADJ 4m90dv1702d 8 33 thermal thermal ADJ 4m90dv1702d 8 34 conductance conductance NOUN 4m90dv1702d 8 35 , , PUNCT 4m90dv1702d 8 36 g g PROPN 4m90dv1702d 8 37 , , PUNCT 4m90dv1702d 8 38 of of ADP 4m90dv1702d 8 39 the the DET 4m90dv1702d 8 40 flat flat ADJ 4m90dv1702d 8 41 au(111 au(111 SPACE 4m90dv1702d 8 42 ) ) PUNCT 4m90dv1702d 8 43 water water NOUN 4m90dv1702d 8 44 interface interface NOUN 4m90dv1702d 8 45 using use VERB 4m90dv1702d 8 46 non non ADJ 4m90dv1702d 8 47 - - ADJ 4m90dv1702d 8 48 equilibrium equilibrium ADJ 4m90dv1702d 8 49 molecular molecular ADJ 4m90dv1702d 8 50 dynamics dynamic NOUN 4m90dv1702d 8 51 simulations simulation NOUN 4m90dv1702d 8 52 . . PUNCT 4m90dv1702d 9 1 i i PRON 4m90dv1702d 9 2 utilized utilize VERB 4m90dv1702d 9 3 two two NUM 4m90dv1702d 9 4 metal metal NOUN 4m90dv1702d 9 5 models model NOUN 4m90dv1702d 9 6 , , PUNCT 4m90dv1702d 9 7 one one NUM 4m90dv1702d 9 8 based base VERB 4m90dv1702d 9 9 on on ADP 4m90dv1702d 9 10 the the DET 4m90dv1702d 9 11 embedded embed VERB 4m90dv1702d 9 12 atom atom NOUN 4m90dv1702d 9 13 method method NOUN 4m90dv1702d 9 14 ( ( PUNCT 4m90dv1702d 9 15 eam eam PROPN 4m90dv1702d 9 16 ) ) PUNCT 4m90dv1702d 9 17 , , PUNCT 4m90dv1702d 9 18 and and CCONJ 4m90dv1702d 9 19 one one NUM 4m90dv1702d 9 20 which which PRON 4m90dv1702d 9 21 includes include VERB 4m90dv1702d 9 22 metallicpolarizability metallicpolarizability NOUN 4m90dv1702d 9 23 via via ADP 4m90dv1702d 9 24 a a DET 4m90dv1702d 9 25 density density NOUN 4m90dv1702d 9 26 - - PUNCT 4m90dv1702d 9 27 readjusting readjust VERB 4m90dv1702d 9 28 embedded embed VERB 4m90dv1702d 9 29 atom atom NOUN 4m90dv1702d 9 30 method method NOUN 4m90dv1702d 9 31 ( ( PUNCT 4m90dv1702d 9 32 dr dr PROPN 4m90dv1702d 9 33 - - PUNCT 4m90dv1702d 9 34 eam eam PROPN 4m90dv1702d 9 35 ) ) PUNCT 4m90dv1702d 9 36 . . PUNCT 4m90dv1702d 10 1 these these PRON 4m90dv1702d 10 2 were be AUX 4m90dv1702d 10 3 combined combine VERB 4m90dv1702d 10 4 with with ADP 4m90dv1702d 10 5 three three NUM 4m90dv1702d 10 6 popular popular ADJ 4m90dv1702d 10 7 water water NOUN 4m90dv1702d 10 8 models model NOUN 4m90dv1702d 10 9 , , PUNCT 4m90dv1702d 10 10 spc spc PROPN 4m90dv1702d 10 11 / / SYM 4m90dv1702d 10 12 e e PROPN 4m90dv1702d 10 13 , , PUNCT 4m90dv1702d 10 14 tip4p tip4p PROPN 4m90dv1702d 10 15 , , PUNCT 4m90dv1702d 10 16 and and CCONJ 4m90dv1702d 10 17 tip4p tip4p NOUN 4m90dv1702d 10 18 - - PUNCT 4m90dv1702d 10 19 fq fq NOUN 4m90dv1702d 10 20 to to PART 4m90dv1702d 10 21 understand understand VERB 4m90dv1702d 10 22 the the DET 4m90dv1702d 10 23 role role NOUN 4m90dv1702d 10 24 of of ADP 4m90dv1702d 10 25 polarizability polarizability NOUN 4m90dv1702d 10 26 on on ADP 4m90dv1702d 10 27 the the DET 4m90dv1702d 10 28 thermal thermal ADJ 4m90dv1702d 10 29 transport transport NOUN 4m90dv1702d 10 30 process process NOUN 4m90dv1702d 10 31 . . PUNCT 4m90dv1702d 11 1 a a DET 4m90dv1702d 11 2 thermal thermal ADJ 4m90dv1702d 11 3 flux flux NOUN 4m90dv1702d 11 4 was be AUX 4m90dv1702d 11 5 introduced introduce VERB 4m90dv1702d 11 6 using use VERB 4m90dv1702d 11 7 velocity velocity NOUN 4m90dv1702d 11 8 shearing shearing NOUN 4m90dv1702d 11 9 and and CCONJ 4m90dv1702d 11 10 scaling scale VERB 4m90dv1702d 11 11 reverse reverse ADJ 4m90dv1702d 11 12 non non ADJ 4m90dv1702d 11 13 - - ADJ 4m90dv1702d 11 14 equilibrium equilibrium ADJ 4m90dv1702d 11 15 molecular molecular ADJ 4m90dv1702d 11 16 dynamics dynamic NOUN 4m90dv1702d 11 17 ( ( PUNCT 4m90dv1702d 11 18 vssrnemd vssrnemd NOUN 4m90dv1702d 11 19 ) ) PUNCT 4m90dv1702d 11 20 , , PUNCT 4m90dv1702d 11 21 and and CCONJ 4m90dv1702d 11 22 transport transport NOUN 4m90dv1702d 11 23 coefficients coefficient NOUN 4m90dv1702d 11 24 were be AUX 4m90dv1702d 11 25 measured measure VERB 4m90dv1702d 11 26 by by ADP 4m90dv1702d 11 27 calculating calculate VERB 4m90dv1702d 11 28 the the DET 4m90dv1702d 11 29 resulting result VERB 4m90dv1702d 11 30 thermal thermal ADJ 4m90dv1702d 11 31 gradients gradient NOUN 4m90dv1702d 11 32 and and CCONJ 4m90dv1702d 11 33 temperature temperature NOUN 4m90dv1702d 11 34 differences difference NOUN 4m90dv1702d 11 35 at at ADP 4m90dv1702d 11 36 the the DET 4m90dv1702d 11 37 interface.the interface.the DET 4m90dv1702d 11 38 primary primary ADJ 4m90dv1702d 11 39 finding finding NOUN 4m90dv1702d 11 40 is be AUX 4m90dv1702d 11 41 that that SCONJ 4m90dv1702d 11 42 the the DET 4m90dv1702d 11 43 computed computed ADJ 4m90dv1702d 11 44 interfacial interfacial ADJ 4m90dv1702d 11 45 thermal thermal ADJ 4m90dv1702d 11 46 conductance conductance NOUN 4m90dv1702d 11 47 between between ADP 4m90dv1702d 11 48 a a DET 4m90dv1702d 11 49 bare bare ADJ 4m90dv1702d 11 50 metal metal NOUN 4m90dv1702d 11 51 interface interface NOUN 4m90dv1702d 11 52 and and CCONJ 4m90dv1702d 11 53 water water NOUN 4m90dv1702d 11 54 increases increase NOUN 4m90dv1702d 11 55 when when SCONJ 4m90dv1702d 11 56 polarizability polarizability NOUN 4m90dv1702d 11 57 is be AUX 4m90dv1702d 11 58 taken take VERB 4m90dv1702d 11 59 into into ADP 4m90dv1702d 11 60 account account NOUN 4m90dv1702d 11 61 in in ADP 4m90dv1702d 11 62 the the DET 4m90dv1702d 11 63 metal metal NOUN 4m90dv1702d 11 64 model model NOUN 4m90dv1702d 11 65 . . PUNCT 4m90dv1702d 12 1 additional additional ADJ 4m90dv1702d 12 2 work work NOUN 4m90dv1702d 12 3 to to PART 4m90dv1702d 12 4 understand understand VERB 4m90dv1702d 12 5 the the DET 4m90dv1702d 12 6 origin origin NOUN 4m90dv1702d 12 7 of of ADP 4m90dv1702d 12 8 the the DET 4m90dv1702d 12 9 conductance conductance NOUN 4m90dv1702d 12 10 difference difference NOUN 4m90dv1702d 12 11 points point NOUN 4m90dv1702d 12 12 to to ADP 4m90dv1702d 12 13 changes change NOUN 4m90dv1702d 12 14 in in ADP 4m90dv1702d 12 15 the the DET 4m90dv1702d 12 16 local local ADJ 4m90dv1702d 12 17 ordering ordering NOUN 4m90dv1702d 12 18 of of ADP 4m90dv1702d 12 19 the the DET 4m90dv1702d 12 20 water water NOUN 4m90dv1702d 12 21 molecules molecule NOUN 4m90dv1702d 12 22 in in ADP 4m90dv1702d 12 23 the the DET 4m90dv1702d 12 24 first first ADJ 4m90dv1702d 12 25 two two NUM 4m90dv1702d 12 26 layers layer NOUN 4m90dv1702d 12 27 of of ADP 4m90dv1702d 12 28 water water NOUN 4m90dv1702d 12 29 above above ADP 4m90dv1702d 12 30 the the DET 4m90dv1702d 12 31 metal metal NOUN 4m90dv1702d 12 32 surface surface NOUN 4m90dv1702d 12 33 . . PUNCT 4m90dv1702d 13 1 vibrational vibrational ADJ 4m90dv1702d 13 2 densities density NOUN 4m90dv1702d 13 3 of of ADP 4m90dv1702d 13 4 states state NOUN 4m90dv1702d 13 5 on on ADP 4m90dv1702d 13 6 both both DET 4m90dv1702d 13 7 sides side NOUN 4m90dv1702d 13 8 of of ADP 4m90dv1702d 13 9 the the DET 4m90dv1702d 13 10 interface interface NOUN 4m90dv1702d 13 11 exhibit exhibit VERB 4m90dv1702d 13 12 interesting interesting ADJ 4m90dv1702d 13 13 frequency frequency NOUN 4m90dv1702d 13 14 modulation modulation NOUN 4m90dv1702d 13 15 close close ADV 4m90dv1702d 13 16 to to ADP 4m90dv1702d 13 17 the the DET 4m90dv1702d 13 18 surface surface NOUN 4m90dv1702d 13 19 , , PUNCT 4m90dv1702d 13 20 but but CCONJ 4m90dv1702d 13 21 no no DET 4m90dv1702d 13 22 obvious obvious ADJ 4m90dv1702d 13 23 differences difference NOUN 4m90dv1702d 13 24 due due ADJ 4m90dv1702d 13 25 to to ADP 4m90dv1702d 13 26 metal metal NOUN 4m90dv1702d 13 27 polarizability.i polarizability.i PROPN 4m90dv1702d 13 28 extend extend VERB 4m90dv1702d 13 29 dr dr PROPN 4m90dv1702d 13 30 - - PUNCT 4m90dv1702d 13 31 eam eam PROPN 4m90dv1702d 13 32 to to PART 4m90dv1702d 13 33 study study VERB 4m90dv1702d 13 34 the the DET 4m90dv1702d 13 35 oxides oxide NOUN 4m90dv1702d 13 36 . . PUNCT 4m90dv1702d 14 1 the the DET 4m90dv1702d 14 2 oxygen oxygen NOUN 4m90dv1702d 14 3 functional functional NOUN 4m90dv1702d 14 4 is be AUX 4m90dv1702d 14 5 tuned tune VERB 4m90dv1702d 14 6 to to PART 4m90dv1702d 14 7 match match VERB 4m90dv1702d 14 8 the the DET 4m90dv1702d 14 9 structural structural ADJ 4m90dv1702d 14 10 properties property NOUN 4m90dv1702d 14 11 and and CCONJ 4m90dv1702d 14 12 the the DET 4m90dv1702d 14 13 enthalpy enthalpy NOUN 4m90dv1702d 14 14 of of ADP 4m90dv1702d 14 15 formation formation NOUN 4m90dv1702d 14 16 of of ADP 4m90dv1702d 14 17 the the DET 4m90dv1702d 14 18 oxides oxide NOUN 4m90dv1702d 14 19 . . PUNCT 4m90dv1702d 15 1 the the DET 4m90dv1702d 15 2 pair pair NOUN 4m90dv1702d 15 3 potential potential NOUN 4m90dv1702d 15 4 for for ADP 4m90dv1702d 15 5 metal metal NOUN 4m90dv1702d 15 6 - - PUNCT 4m90dv1702d 15 7 oxygen oxygen NOUN 4m90dv1702d 15 8 is be AUX 4m90dv1702d 15 9 tuned tune VERB 4m90dv1702d 15 10 explicitly explicitly ADV 4m90dv1702d 15 11 to to PART 4m90dv1702d 15 12 make make VERB 4m90dv1702d 15 13 the the DET 4m90dv1702d 15 14 oxide oxide NOUN 4m90dv1702d 15 15 structure structure NOUN 4m90dv1702d 15 16 stable stable ADJ 4m90dv1702d 15 17 . . PUNCT