id sid tid token lemma pos th83kw5652h 1 1 asymmetric asymmetric ADJ th83kw5652h 1 2 catalysis catalysis NOUN th83kw5652h 1 3 is be AUX th83kw5652h 1 4 fundamentally fundamentally ADV th83kw5652h 1 5 important important ADJ th83kw5652h 1 6 in in ADP th83kw5652h 1 7 the the DET th83kw5652h 1 8 creation creation NOUN th83kw5652h 1 9 of of ADP th83kw5652h 1 10 molecules molecule NOUN th83kw5652h 1 11 that that PRON th83kw5652h 1 12 contain contain VERB th83kw5652h 1 13 chiral chiral ADJ th83kw5652h 1 14 centers center NOUN th83kw5652h 1 15 , , PUNCT th83kw5652h 1 16 which which PRON th83kw5652h 1 17 is be AUX th83kw5652h 1 18 the the DET th83kw5652h 1 19 case case NOUN th83kw5652h 1 20 for for ADP th83kw5652h 1 21 many many ADJ th83kw5652h 1 22 biologically biologically ADV th83kw5652h 1 23 active active ADJ th83kw5652h 1 24 molecules molecule NOUN th83kw5652h 1 25 . . PUNCT th83kw5652h 2 1 the the DET th83kw5652h 2 2 process process NOUN th83kw5652h 2 3 for for ADP th83kw5652h 2 4 choosing choose VERB th83kw5652h 2 5 an an DET th83kw5652h 2 6 appropriate appropriate ADJ th83kw5652h 2 7 chiral chiral ADJ th83kw5652h 2 8 ligand ligand NOUN th83kw5652h 2 9 and and CCONJ th83kw5652h 2 10 metal metal NOUN th83kw5652h 2 11 catalyst catalyst NOUN th83kw5652h 2 12 to to PART th83kw5652h 2 13 confer confer VERB th83kw5652h 2 14 high high ADJ th83kw5652h 2 15 enantioselectivity enantioselectivity NOUN th83kw5652h 2 16 for for ADP th83kw5652h 2 17 a a DET th83kw5652h 2 18 desired desire VERB th83kw5652h 2 19 stereospecific stereospecific ADJ th83kw5652h 2 20 transformation transformation NOUN th83kw5652h 2 21 is be AUX th83kw5652h 2 22 mainly mainly ADV th83kw5652h 2 23 accomplished accomplish VERB th83kw5652h 2 24 through through ADP th83kw5652h 2 25 very very ADV th83kw5652h 2 26 expensive expensive ADJ th83kw5652h 2 27 experimental experimental ADJ th83kw5652h 2 28 screening screening NOUN th83kw5652h 2 29 . . PUNCT th83kw5652h 3 1 the the DET th83kw5652h 3 2 expense expense NOUN th83kw5652h 3 3 can can AUX th83kw5652h 3 4 be be AUX th83kw5652h 3 5 dramatically dramatically ADV th83kw5652h 3 6 reduced reduce VERB th83kw5652h 3 7 with with ADP th83kw5652h 3 8 the the DET th83kw5652h 3 9 use use NOUN th83kw5652h 3 10 of of ADP th83kw5652h 3 11 computational computational ADJ th83kw5652h 3 12 methods method NOUN th83kw5652h 3 13 that that PRON th83kw5652h 3 14 can can AUX th83kw5652h 3 15 predict predict VERB th83kw5652h 3 16 subsets subset NOUN th83kw5652h 3 17 of of ADP th83kw5652h 3 18 ligands ligand NOUN th83kw5652h 3 19 that that PRON th83kw5652h 3 20 will will AUX th83kw5652h 3 21 induce induce VERB th83kw5652h 3 22 high high ADJ th83kw5652h 3 23 selectivity selectivity NOUN th83kw5652h 3 24 . . PUNCT th83kw5652h 4 1 to to PART th83kw5652h 4 2 create create VERB th83kw5652h 4 3 computational computational ADJ th83kw5652h 4 4 tools tool NOUN th83kw5652h 4 5 that that PRON th83kw5652h 4 6 can can AUX th83kw5652h 4 7 aid aid VERB th83kw5652h 4 8 in in ADP th83kw5652h 4 9 the the DET th83kw5652h 4 10 accurate accurate ADJ th83kw5652h 4 11 prediction prediction NOUN th83kw5652h 4 12 of of ADP th83kw5652h 4 13 highly highly ADV th83kw5652h 4 14 selective selective ADJ th83kw5652h 4 15 chiral chiral ADJ th83kw5652h 4 16 catalysts catalyst NOUN th83kw5652h 4 17 , , PUNCT th83kw5652h 4 18 in in ADP th83kw5652h 4 19 - - PUNCT th83kw5652h 4 20 depth depth NOUN th83kw5652h 4 21 , , PUNCT th83kw5652h 4 22 atomistic atomistic ADJ th83kw5652h 4 23 knowledge knowledge NOUN th83kw5652h 4 24 of of ADP th83kw5652h 4 25 the the DET th83kw5652h 4 26 reaction reaction NOUN th83kw5652h 4 27 mechanism mechanism NOUN th83kw5652h 4 28 is be AUX th83kw5652h 4 29 necessary.the necessary.the DET th83kw5652h 4 30 q2 q2 PROPN th83kw5652h 4 31 mm mm NOUN th83kw5652h 4 32 method method NOUN th83kw5652h 4 33 has have AUX th83kw5652h 4 34 previously previously ADV th83kw5652h 4 35 been be AUX th83kw5652h 4 36 used use VERB th83kw5652h 4 37 to to PART th83kw5652h 4 38 generate generate VERB th83kw5652h 4 39 a a DET th83kw5652h 4 40 molecular molecular ADJ th83kw5652h 4 41 mechanics mechanic NOUN th83kw5652h 4 42 force force NOUN th83kw5652h 4 43 field field PROPN th83kw5652h 4 44 that that PRON th83kw5652h 4 45 can can AUX th83kw5652h 4 46 predict predict VERB th83kw5652h 4 47 experimental experimental ADJ th83kw5652h 4 48 enantioselectivity enantioselectivity NOUN th83kw5652h 4 49 for for ADP th83kw5652h 4 50 the the DET th83kw5652h 4 51 rhodium rhodium NOUN th83kw5652h 4 52 - - PUNCT th83kw5652h 4 53 catalyzed catalyze VERB th83kw5652h 4 54 asymmetric asymmetric ADJ th83kw5652h 4 55 hydrogenation hydrogenation NOUN th83kw5652h 4 56 of of ADP th83kw5652h 4 57 enamide enamide ADJ th83kw5652h 4 58 substrates substrate NOUN th83kw5652h 4 59 . . PUNCT th83kw5652h 5 1 a a DET th83kw5652h 5 2 limitation limitation NOUN th83kw5652h 5 3 of of ADP th83kw5652h 5 4 the the DET th83kw5652h 5 5 screening screening NOUN th83kw5652h 5 6 process process NOUN th83kw5652h 5 7 is be AUX th83kw5652h 5 8 that that SCONJ th83kw5652h 5 9 it it PRON th83kw5652h 5 10 requires require VERB th83kw5652h 5 11 manual manual ADJ th83kw5652h 5 12 creation creation NOUN th83kw5652h 5 13 of of ADP th83kw5652h 5 14 the the DET th83kw5652h 5 15 three three NUM th83kw5652h 5 16 dimensional dimensional ADJ th83kw5652h 5 17 structures structure NOUN th83kw5652h 5 18 for for ADP th83kw5652h 5 19 the the DET th83kw5652h 5 20 screening screening NOUN th83kw5652h 5 21 process process NOUN th83kw5652h 5 22 . . PUNCT th83kw5652h 6 1 a a DET th83kw5652h 6 2 series series NOUN th83kw5652h 6 3 of of ADP th83kw5652h 6 4 programs program NOUN th83kw5652h 6 5 and and CCONJ th83kw5652h 6 6 scripts script NOUN th83kw5652h 6 7 are be AUX th83kw5652h 6 8 implemented implement VERB th83kw5652h 6 9 to to PART th83kw5652h 6 10 rapidly rapidly ADV th83kw5652h 6 11 generate generate VERB th83kw5652h 6 12 three three NUM th83kw5652h 6 13 - - PUNCT th83kw5652h 6 14 dimensional dimensional ADJ th83kw5652h 6 15 libraries library NOUN th83kw5652h 6 16 of of ADP th83kw5652h 6 17 ligand ligand NOUN th83kw5652h 6 18 - - PUNCT th83kw5652h 6 19 catalyst catalyst NOUN th83kw5652h 6 20 - - PUNCT th83kw5652h 6 21 substrate substrate NOUN th83kw5652h 6 22 combinations combination NOUN th83kw5652h 6 23 . . PUNCT th83kw5652h 7 1 this this DET th83kw5652h 7 2 virtual virtual ADJ th83kw5652h 7 3 screening screening NOUN th83kw5652h 7 4 technology technology NOUN th83kw5652h 7 5 dramatically dramatically ADV th83kw5652h 7 6 reduces reduce VERB th83kw5652h 7 7 the the DET th83kw5652h 7 8 setup setup NOUN th83kw5652h 7 9 time time NOUN th83kw5652h 7 10 for for ADP th83kw5652h 7 11 screening screen VERB th83kw5652h 7 12 implementation implementation NOUN th83kw5652h 7 13 and and CCONJ th83kw5652h 7 14 makes make VERB th83kw5652h 7 15 it it PRON th83kw5652h 7 16 more more ADV th83kw5652h 7 17 accessible accessible ADJ th83kw5652h 7 18 to to ADP th83kw5652h 7 19 a a DET th83kw5652h 7 20 chemist chemist NOUN th83kw5652h 7 21 that that PRON th83kw5652h 7 22 is be AUX th83kw5652h 7 23 less less ADV th83kw5652h 7 24 familiar familiar ADJ th83kw5652h 7 25 with with ADP th83kw5652h 7 26 computational computational ADJ th83kw5652h 7 27 software.the software.the DET th83kw5652h 7 28 hydrogenation hydrogenation NOUN th83kw5652h 7 29 of of ADP th83kw5652h 7 30 acrylamide acrylamide NOUN th83kw5652h 7 31 using use VERB th83kw5652h 7 32 chiral chiral ADJ th83kw5652h 7 33 rh(i rh(i NOUN th83kw5652h 7 34 ) ) PUNCT th83kw5652h 7 35 complexes complex NOUN th83kw5652h 7 36 is be AUX th83kw5652h 7 37 an an DET th83kw5652h 7 38 attractive attractive ADJ th83kw5652h 7 39 method method NOUN th83kw5652h 7 40 for for ADP th83kw5652h 7 41 the the DET th83kw5652h 7 42 enantioselective enantioselective ADJ th83kw5652h 7 43 synthesis synthesis NOUN th83kw5652h 7 44 of of ADP th83kw5652h 7 45 highly highly ADV th83kw5652h 7 46 functionalized functionalize VERB th83kw5652h 7 47 intermediates intermediate NOUN th83kw5652h 7 48 . . PUNCT th83kw5652h 8 1 the the DET th83kw5652h 8 2 mechanism mechanism NOUN th83kw5652h 8 3 of of ADP th83kw5652h 8 4 the the DET th83kw5652h 8 5 reaction reaction NOUN th83kw5652h 8 6 is be AUX th83kw5652h 8 7 not not PART th83kw5652h 8 8 as as ADV th83kw5652h 8 9 well well ADV th83kw5652h 8 10 understood understand VERB th83kw5652h 8 11 as as ADP th83kw5652h 8 12 that that PRON th83kw5652h 8 13 of of ADP th83kw5652h 8 14 the the DET th83kw5652h 8 15 hydrogenation hydrogenation NOUN th83kw5652h 8 16 of of ADP th83kw5652h 8 17 the the DET th83kw5652h 8 18 enamide enamide ADJ th83kw5652h 8 19 substrates substrate NOUN th83kw5652h 8 20 . . PUNCT th83kw5652h 9 1 the the DET th83kw5652h 9 2 hydrogenation hydrogenation NOUN th83kw5652h 9 3 of of ADP th83kw5652h 9 4 acrylamide acrylamide NOUN th83kw5652h 9 5 with with ADP th83kw5652h 9 6 simple simple ADJ th83kw5652h 9 7 rh(i rh(i NOUN th83kw5652h 9 8 ) ) PUNCT th83kw5652h 9 9 bisphosphine bisphosphine NOUN th83kw5652h 9 10 complexes complex NOUN th83kw5652h 9 11 was be AUX th83kw5652h 9 12 studied study VERB th83kw5652h 9 13 at at ADP th83kw5652h 9 14 the the DET th83kw5652h 9 15 b3lyp b3lyp PROPN th83kw5652h 9 16 / / SYM th83kw5652h 9 17 lanl2tz(f)/6 lanl2tz(f)/6 SPACE th83kw5652h 9 18 - - SYM th83kw5652h 9 19 31++g 31++g NUM th83kw5652h 9 20 * * NOUN th83kw5652h 9 21 * * NOUN th83kw5652h 9 22 level level NOUN th83kw5652h 9 23 of of ADP th83kw5652h 9 24 theory theory NOUN th83kw5652h 9 25 . . PUNCT th83kw5652h 10 1 the the DET th83kw5652h 10 2 minimum minimum ADJ th83kw5652h 10 3 energy energy NOUN th83kw5652h 10 4 reaction reaction NOUN th83kw5652h 10 5 pathway pathway NOUN th83kw5652h 10 6 was be AUX th83kw5652h 10 7 found find VERB th83kw5652h 10 8 to to PART th83kw5652h 10 9 involve involve VERB th83kw5652h 10 10 attack attack NOUN th83kw5652h 10 11 of of ADP th83kw5652h 10 12 the the DET th83kw5652h 10 13 molecular molecular ADJ th83kw5652h 10 14 hydrogen hydrogen NOUN th83kw5652h 10 15 parallel parallel NOUN th83kw5652h 10 16 to to ADP th83kw5652h 10 17 the the DET th83kw5652h 10 18 c c PROPN th83kw5652h 10 19 - - PUNCT th83kw5652h 10 20 rh rh NOUN th83kw5652h 10 21 - - PUNCT th83kw5652h 10 22 p p NOUN th83kw5652h 10 23 bond bond NOUN th83kw5652h 10 24 , , PUNCT th83kw5652h 10 25 followed follow VERB th83kw5652h 10 26 by by ADP th83kw5652h 10 27 an an DET th83kw5652h 10 28 isomerization isomerization NOUN th83kw5652h 10 29 at at ADP th83kw5652h 10 30 the the DET th83kw5652h 10 31 stage stage NOUN th83kw5652h 10 32 of of ADP th83kw5652h 10 33 the the DET th83kw5652h 10 34 dihydride dihydride PROPN th83kw5652h 10 35 complex complex NOUN th83kw5652h 10 36 to to PART th83kw5652h 10 37 give give VERB th83kw5652h 10 38 an an DET th83kw5652h 10 39 altered altered ADJ th83kw5652h 10 40 orientation orientation NOUN th83kw5652h 10 41 of of ADP th83kw5652h 10 42 the the DET th83kw5652h 10 43 hydride hydride NOUN th83kw5652h 10 44 , , PUNCT th83kw5652h 10 45 which which PRON th83kw5652h 10 46 is be AUX th83kw5652h 10 47 the the DET th83kw5652h 10 48 transferred transfer VERB th83kw5652h 10 49 to to ADP th83kw5652h 10 50 the the DET th83kw5652h 10 51 beta beta NOUN th83kw5652h 10 52 carbon.in carbon.in X th83kw5652h 10 53 examining examine VERB th83kw5652h 10 54 modern modern ADJ th83kw5652h 10 55 ligands ligand NOUN th83kw5652h 10 56 that that PRON th83kw5652h 10 57 induce induce VERB th83kw5652h 10 58 high high ADJ th83kw5652h 10 59 selectivity selectivity NOUN th83kw5652h 10 60 in in ADP th83kw5652h 10 61 hydrogenation hydrogenation NOUN th83kw5652h 10 62 reactions reaction NOUN th83kw5652h 10 63 to to PART th83kw5652h 10 64 use use VERB th83kw5652h 10 65 within within ADP th83kw5652h 10 66 tsff tsff NOUN th83kw5652h 10 67 for for ADP th83kw5652h 10 68 the the DET th83kw5652h 10 69 prediction prediction NOUN th83kw5652h 10 70 of of ADP th83kw5652h 10 71 selectivity selectivity NOUN th83kw5652h 10 72 , , PUNCT th83kw5652h 10 73 ferrocene ferrocene NOUN th83kw5652h 10 74 based base VERB th83kw5652h 10 75 ligands ligand NOUN th83kw5652h 10 76 show show VERB th83kw5652h 10 77 high high ADJ th83kw5652h 10 78 promise promise NOUN th83kw5652h 10 79 and and CCONJ th83kw5652h 10 80 a a DET th83kw5652h 10 81 necessary necessary ADJ th83kw5652h 10 82 inclusion inclusion NOUN th83kw5652h 10 83 in in ADP th83kw5652h 10 84 virtual virtual ADJ th83kw5652h 10 85 screens screen NOUN th83kw5652h 10 86 . . PUNCT th83kw5652h 11 1 the the DET th83kw5652h 11 2 existing exist VERB th83kw5652h 11 3 mm3 mm3 NOUN th83kw5652h 11 4 * * NOUN th83kw5652h 11 5 force force NOUN th83kw5652h 11 6 field field NOUN th83kw5652h 11 7 does do AUX th83kw5652h 11 8 not not PART th83kw5652h 11 9 have have VERB th83kw5652h 11 10 parameters parameter NOUN th83kw5652h 11 11 for for ADP th83kw5652h 11 12 ferrocene ferrocene NOUN th83kw5652h 11 13 , , PUNCT th83kw5652h 11 14 so so ADV th83kw5652h 11 15 a a DET th83kw5652h 11 16 ground ground NOUN th83kw5652h 11 17 state state NOUN th83kw5652h 11 18 force force NOUN th83kw5652h 11 19 field field NOUN th83kw5652h 11 20 was be AUX th83kw5652h 11 21 created create VERB th83kw5652h 11 22 for for ADP th83kw5652h 11 23 ferrocene ferrocene NOUN th83kw5652h 11 24 based base VERB th83kw5652h 11 25 ligands ligand NOUN th83kw5652h 11 26 using use VERB th83kw5652h 11 27 the the DET th83kw5652h 11 28 q2 q2 PROPN th83kw5652h 11 29 mm mm PROPN th83kw5652h 11 30 method method NOUN th83kw5652h 11 31 . . PUNCT th83kw5652h 12 1 the the DET th83kw5652h 12 2 ground ground NOUN th83kw5652h 12 3 state state NOUN th83kw5652h 12 4 force force NOUN th83kw5652h 12 5 field field NOUN th83kw5652h 12 6 is be AUX th83kw5652h 12 7 compatible compatible ADJ th83kw5652h 12 8 with with ADP th83kw5652h 12 9 the the DET th83kw5652h 12 10 enamide enamide ADJ th83kw5652h 12 11 force force NOUN th83kw5652h 12 12 field field NOUN th83kw5652h 12 13 and and CCONJ th83kw5652h 12 14 is be AUX th83kw5652h 12 15 able able ADJ th83kw5652h 12 16 to to PART th83kw5652h 12 17 reproduce reproduce VERB th83kw5652h 12 18 dft dft PROPN th83kw5652h 12 19 structure structure NOUN th83kw5652h 12 20 and and CCONJ th83kw5652h 12 21 enthalpy enthalpy VERB th83kw5652h 12 22 data.the data.the DET th83kw5652h 12 23 ruthenium ruthenium NOUN th83kw5652h 12 24 - - PUNCT th83kw5652h 12 25 catalyzed catalyze VERB th83kw5652h 12 26 asymmetric asymmetric ADJ th83kw5652h 12 27 hydrogenation hydrogenation NOUN th83kw5652h 12 28 of of ADP th83kw5652h 12 29 simple simple ADJ th83kw5652h 12 30 ketones ketone NOUN th83kw5652h 12 31 is be AUX th83kw5652h 12 32 another another DET th83kw5652h 12 33 well well ADV th83kw5652h 12 34 - - PUNCT th83kw5652h 12 35 studied study VERB th83kw5652h 12 36 reaction reaction NOUN th83kw5652h 12 37 that that PRON th83kw5652h 12 38 is be AUX th83kw5652h 12 39 widely widely ADV th83kw5652h 12 40 used use VERB th83kw5652h 12 41 in in ADP th83kw5652h 12 42 organic organic ADJ th83kw5652h 12 43 synthesis synthesis NOUN th83kw5652h 12 44 . . PUNCT th83kw5652h 13 1 a a DET th83kw5652h 13 2 transition transition NOUN th83kw5652h 13 3 state state NOUN th83kw5652h 13 4 force force NOUN th83kw5652h 13 5 field field NOUN th83kw5652h 13 6 for for ADP th83kw5652h 13 7 the the DET th83kw5652h 13 8 hydrogenation hydrogenation NOUN th83kw5652h 13 9 of of ADP th83kw5652h 13 10 ketones ketone NOUN th83kw5652h 13 11 using use VERB th83kw5652h 13 12 bisphosphine bisphosphine NOUN th83kw5652h 13 13 - - PUNCT th83kw5652h 13 14 rucl2 rucl2 ADJ th83kw5652h 13 15 - - PUNCT th83kw5652h 13 16 diamine diamine NOUN th83kw5652h 13 17 complexes complex NOUN th83kw5652h 13 18 has have AUX th83kw5652h 13 19 been be AUX th83kw5652h 13 20 created create VERB th83kw5652h 13 21 through through ADP th83kw5652h 13 22 the the DET th83kw5652h 13 23 implementation implementation NOUN th83kw5652h 13 24 of of ADP th83kw5652h 13 25 the the DET th83kw5652h 13 26 q2 q2 PROPN th83kw5652h 13 27 mm mm PROPN th83kw5652h 13 28 process process NOUN th83kw5652h 13 29 . . PUNCT th83kw5652h 14 1 the the DET th83kw5652h 14 2 completed complete VERB th83kw5652h 14 3 force force NOUN th83kw5652h 14 4 field field NOUN th83kw5652h 14 5 was be AUX th83kw5652h 14 6 able able ADJ th83kw5652h 14 7 to to PART th83kw5652h 14 8 predict predict VERB th83kw5652h 14 9 enantioselectivity enantioselectivity NOUN th83kw5652h 14 10 in in ADP th83kw5652h 14 11 comparison comparison NOUN th83kw5652h 14 12 to to ADP th83kw5652h 14 13 experimental experimental ADJ th83kw5652h 14 14 selectivity selectivity NOUN th83kw5652h 14 15 from from ADP th83kw5652h 14 16 the the DET th83kw5652h 14 17 literature literature NOUN th83kw5652h 14 18 with with ADP th83kw5652h 14 19 a a DET th83kw5652h 14 20 mue mue NOUN th83kw5652h 14 21 of of ADP th83kw5652h 14 22 2.7 2.7 NUM th83kw5652h 14 23 kj kj PROPN th83kw5652h 14 24 / / SYM th83kw5652h 14 25 mol mol PROPN th83kw5652h 14 26 . . PUNCT