h1

h2

h3

h4

h5
h6

001     826140
005     20211125100130.0
024 7 _ |2 ISSN
|a 0021-9606
024 7 _ |2 ISSN
|a 1089-7690
024 7 _ |2 ISSN
|a 1520-9032
024 7 _ |2 SCOPUS
|a SCOPUS:2-s2.0-85111906352
024 7 _ |2 WOS
|a WOS:000687352200007
024 7 _ |2 doi
|a 10.1063/5.0055522
024 7 _ |2 datacite_doi
|a 10.18154/RWTH-2021-08781
037 _ _ |a RWTH-2021-08781
041 _ _ |a English
082 _ _ |a 530
100 1 _ |a Epifanovsky, Evgeny
|b 0
|e Corresponding author
245 _ _ |a Software for the frontiers of quantum chemistry : An overview of developments in the Q-Chem 5 package
|h online
260 _ _ |a Melville, NY
|b American Institute of Physics
|c 2021
300 _ _ |a 1-59
336 7 _ |0 0
|2 EndNote
|a Journal Article
336 7 _ |0 PUB:(DE-HGF)16
|2 PUB:(DE-HGF)
|a Journal Article
|b journal
|m journal
336 7 _ |2 BibTeX
|a ARTICLE
336 7 _ |2 DRIVER
|a article
336 7 _ |2 DataCite
|a Output Types/Journal article
336 7 _ |2 ORCID
|a JOURNAL_ARTICLE
588 _ _ |a Dataset connected to CrossRef, Journals: publications.rwth-aachen.de
591 _ _ |a Australia
591 _ _ |a Austria
591 _ _ |a Belgium
591 _ _ |a Canada
591 _ _ |a Denmark
591 _ _ |a Finland
591 _ _ |a France
591 _ _ |a Germany
591 _ _ |a Hungary
591 _ _ |a India
591 _ _ |a Israel
591 _ _ |a Japan
591 _ _ |a Luxembourg
591 _ _ |a Netherlands
591 _ _ |a Norway
591 _ _ |a Peoples R China
591 _ _ |a Poland
591 _ _ |a South Korea
591 _ _ |a Spain
591 _ _ |a Sweden
591 _ _ |a Switzerland
591 _ _ |a Taiwan
591 _ _ |a UK
591 _ _ |a USA
700 1 _ |a Gilbert, Andrew T. B.
|b 1
700 1 _ |0 0000-0003-4487-233X
|a Feng, Xintian
|b 2
700 1 _ |a Lee, Joonho
|b 3
700 1 _ |0 0000-0001-5362-4333
|a Mao, Yuezhi
|b 4
700 1 _ |a Mardirossian, Narbe
|b 5
700 1 _ |a Pokhilko, Pavel
|b 6
700 1 _ |0 0000-0002-9743-1469
|a White, Alec F.
|b 7
700 1 _ |0 0000-0001-9511-2854
|a Coons, Marc P.
|b 8
700 1 _ |0 0000-0003-1106-8716
|a Dempwolff, Adrian L.
|b 9
700 1 _ |a Gan, Zhengting
|b 10
700 1 _ |0 0000-0003-1570-920X
|a Hait, Diptarka
|b 11
700 1 _ |a Horn, Paul R.
|b 12
700 1 _ |a Jacobson, Leif D.
|b 13
700 1 _ |a Kaliman, Ilya
|b 14
700 1 _ |a Kussmann, Jörg
|b 15
700 1 _ |a Lange, Adrian W.
|b 16
700 1 _ |0 0000-0002-3993-536X
|a Lao, Ka Un
|b 17
700 1 _ |0 0000-0001-8921-3659
|a Levine, Daniel S.
|b 18
700 1 _ |0 0000-0002-8140-9144
|a Liu, Jie
|b 19
700 1 _ |a McKenzie, Simon C.
|b 20
700 1 _ |a Morrison, Adrian F.
|b 21
700 1 _ |0 0000-0002-3447-6678
|a Nanda, Kaushik D.
|b 22
700 1 _ |0 0000-0003-0751-148X
|a Plasser, Felix
|b 23
700 1 _ |0 0000-0001-9463-3914
|a Rehn, Dirk R.
|b 24
700 1 _ |0 0000-0003-0653-2078
|a Vidal, Marta L.
|b 25
700 1 _ |a You, Zhi-Qiang
|b 26
700 1 _ |0 0000-0003-2570-3346
|a Zhu, Ying
|b 27
700 1 _ |a Alam, Bushra
|b 28
700 1 _ |a Albrecht, Benjamin J.
|b 29
700 1 _ |a Aldossary, Abdulrahman
|b 30
700 1 _ |a Alguire, Ethan
|b 31
700 1 _ |0 0000-0002-0534-7463
|a Andersen, Josefine H.
|b 32
700 1 _ |0 0000-0002-0571-2336
|a Athavale, Vishikh
|b 33
700 1 _ |a Barton, Dennis
|b 34
700 1 _ |a Begam, Khadiza
|b 35
700 1 _ |a Behn, Andrew
|b 36
700 1 _ |0 0000-0001-5171-9419
|a Bellonzi, Nicole
|b 37
700 1 _ |a Bernard, Yves A.
|b 38
700 1 _ |0 0000-0001-8186-9522
|a Berquist, Eric J.
|b 39
700 1 _ |0 0000-0002-1342-2056
|a Burton, Hugh G. A.
|b 40
700 1 _ |a Carreras, Abel
|b 41
700 1 _ |0 P:(DE-82)826190
|a Carter-Fenk, Kevin
|b 42
700 1 _ |0 0000-0002-4638-6346
|a Chakraborty, Romit
|b 43
700 1 _ |0 0000-0002-3103-0697
|a Chien, Alan D.
|b 44
700 1 _ |0 0000-0003-4459-5635
|a Closser, Kristina D.
|b 45
700 1 _ |0 P:(DE-82)826191
|a Cofer-Shabica, Vale
|b 46
700 1 _ |0 0000-0002-8014-8376
|a Dasgupta, Saswata
|b 47
700 1 _ |0 P:(DE-82)826192
|a de Wergifosse, Marc
|b 48
700 1 _ |a Deng, Jia
|b 49
700 1 _ |0 0000-0002-5724-1994
|a Diedenhofen, Michael
|b 50
700 1 _ |a Do, Hainam
|b 51
700 1 _ |0 0000-0001-7809-771X
|a Ehlert, Sebastian
|b 52
700 1 _ |a Fang, Po-Tung
|b 53
700 1 _ |0 0000-0002-9922-923X
|a Fatehi, Shervin
|b 54
700 1 _ |0 0000-0002-0242-8436
|a Feng, Qingguo
|b 55
700 1 _ |0 0000-0002-4001-9844
|a Friedhoff, Triet
|b 56
700 1 _ |a Gayvert, James
|b 57
700 1 _ |a Ge, Qinghui
|b 58
700 1 _ |a Gidofalvi, Gergely
|b 59
700 1 _ |a Goldey, Matthew
|b 60
700 1 _ |a Gomes, Joe
|b 61
700 1 _ |0 P:(DE-82)826193
|a González-Espinoza, Cristina E.
|b 62
700 1 _ |0 0000-0001-7918-6669
|a Gulania, Sahil
|b 63
700 1 _ |0 0000-0002-8433-0765
|a Gunina, Anastasia O.
|b 64
700 1 _ |0 P:(DE-82)826194
|a Hanson-Heine, Magnus W. D.
|b 65
700 1 _ |a Harbach, Phillip H. P.
|b 66
700 1 _ |0 0000-0001-6918-3106
|a Hauser, Andreas
|b 67
700 1 _ |0 P:(DE-82)IDM04801
|a Herbst, Michael Friedrich
|b 68
700 1 _ |0 P:(DE-82)826195
|a Hernández Vera, Mario
|b 69
700 1 _ |0 0000-0003-4219-0036
|a Hodecker, Manuel
|b 70
700 1 _ |a Holden, Zachary C.
|b 71
700 1 _ |a Houck, Shannon
|b 72
700 1 _ |a Huang, Xunkun
|b 73
700 1 _ |0 0000-0002-0695-8901
|a Hui, Kerwin
|b 74
700 1 _ |0 0000-0002-5226-4054
|a Huynh, Bang C.
|b 75
700 1 _ |a Ivanov, Maxim
|b 76
700 1 _ |0 0000-0002-1884-2180
|a Jász, Ádám
|b 77
700 1 _ |a Ji, Hyunjun
|b 78
700 1 _ |0 0000-0002-2066-2840
|a Jiang, Hanjie
|b 79
700 1 _ |a Kaduk, Benjamin
|b 80
700 1 _ |0 0000-0002-9135-2540
|a Kähler, Sven
|b 81
700 1 _ |a Khistyaev, Kirill
|b 82
700 1 _ |0 0000-0001-8598-3429
|a Kim, Jaehoon
|b 83
700 1 _ |a Kis, Gergely
|b 84
700 1 _ |a Klunzinger, Phil
|b 85
700 1 _ |0 P:(DE-82)826197
|a Koczor-Benda, Zsuzsanna
|b 86
700 1 _ |0 0000-0002-0412-4516
|a Koh, Joong Hoon
|b 87
700 1 _ |a Kosenkov, Dimitri
|b 88
700 1 _ |a Koulias, Laura
|b 89
700 1 _ |0 0000-0003-1806-059X
|a Kowalczyk, Tim
|b 90
700 1 _ |a Krauter, Caroline M.
|b 91
700 1 _ |a Kue, Karl
|b 92
700 1 _ |0 0000-0002-3640-8548
|a Kunitsa, Alexander
|b 93
700 1 _ |a Kus, Thomas
|b 94
700 1 _ |0 0000-0003-2001-3530
|a Ladjánszki, István
|b 95
700 1 _ |0 0000-0002-1924-1555
|a Landau, Arie
|b 96
700 1 _ |0 0000-0003-1087-5815
|a Lawler, Keith V.
|b 97
700 1 _ |0 0000-0002-6128-8234
|a Lefrancois, Daniel
|b 98
700 1 _ |0 0000-0001-6296-8103
|a Lehtola, Susi
|b 99
700 1 _ |0 0000-0002-3349-3169
|a Li, Run R.
|b 100
700 1 _ |0 0000-0002-1314-3276
|a Li, Yi-Pei
|b 101
700 1 _ |0 0000-0002-6775-278X
|a Liang, Jiashu
|b 102
700 1 _ |a Liebenthal, Marcus
|b 103
700 1 _ |a Lin, Hung-Hsuan
|b 104
700 1 _ |a Lin, You-Sheng
|b 105
700 1 _ |a Liu, Fenglai
|b 106
700 1 _ |0 0000-0002-2619-3301
|a Liu, Kuan-Yu
|b 107
700 1 _ |a Loipersberger, Matthias
|b 108
700 1 _ |a Luenser, Arne
|b 109
700 1 _ |a Manjanath, Aaditya
|b 110
700 1 _ |0 0000-0001-9788-4460
|a Manohar, Prashant
|b 111
700 1 _ |a Mansoor, Erum
|b 112
700 1 _ |a Manzer, Sam F.
|b 113
700 1 _ |a Mao, Shan-Ping
|b 114
700 1 _ |0 0000-0003-0288-843X
|a Marenich, Aleksandr V.
|b 115
700 1 _ |a Markovich, Thomas
|b 116
700 1 _ |a Mason, Stephen
|b 117
700 1 _ |a Maurer, Simon A.
|b 118
700 1 _ |0 0000-0003-3860-4339
|a McLaughlin, Peter F.
|b 119
700 1 _ |a Menger, Maximilian F. S. J.
|b 120
700 1 _ |0 0000-0002-4669-8091
|a Mewes, Jan-Michael
|b 121
700 1 _ |0 0000-0002-6538-9876
|a Mewes, Stefanie A.
|b 122
700 1 _ |0 0000-0002-7522-2535
|a Morgante, Pierpaolo
|b 123
700 1 _ |a Mullinax, J. Wayne
|b 124
700 1 _ |a Oosterbaan, Katherine J.
|b 125
700 1 _ |0 0000-0001-5626-2710
|a Paran, Garrette
|b 126
700 1 _ |0 0000-0002-7547-445X
|a Paul, Alexander C.
|b 127
700 1 _ |a Paul, Suranjan K.
|b 128
700 1 _ |0 0000-0002-3693-7546
|a Pavošević, Fabijan
|b 129
700 1 _ |a Pei, Zheng
|b 130
700 1 _ |a Prager, Stefan
|b 131
700 1 _ |a Proynov, Emil I.
|b 132
700 1 _ |a Rák, Ádám
|b 133
700 1 _ |0 P:(DE-82)826198
|a Ramos-Cordoba, Eloy
|b 134
700 1 _ |0 0000-0002-8751-7314
|a Rana, Bhaskar
|b 135
700 1 _ |a Rask, Alan E.
|b 136
700 1 _ |0 0000-0002-6528-9576
|a Rettig, Adam
|b 137
700 1 _ |0 0000-0003-4235-5179
|a Richard, Ryan M.
|b 138
700 1 _ |a Rob, Fazle
|b 139
700 1 _ |0 0000-0002-4727-0652
|a Rossomme, Elliot
|b 140
700 1 _ |0 0000-0003-3600-1083
|a Scheele, Tarek
|b 141
700 1 _ |0 0000-0003-0592-3464
|a Scheurer, Maximilian
|b 142
700 1 _ |a Schneider, Matthias
|b 143
700 1 _ |a Sergueev, Nickolai
|b 144
700 1 _ |0 0000-0001-7332-5373
|a Sharada, Shaama M.
|b 145
700 1 _ |0 0000-0002-0364-435X
|a Skomorowski, Wojciech
|b 146
700 1 _ |a Small, David W.
|b 147
700 1 _ |0 0000-0003-2050-4866
|a Stein, Christopher J.
|b 148
700 1 _ |a Su, Yu-Chuan
|b 149
700 1 _ |a Sundstrom, Eric J.
|b 150
700 1 _ |0 0000-0003-0511-7665
|a Tao, Zhen
|b 151
700 1 _ |0 0000-0002-0096-1763
|a Thirman, Jonathan
|b 152
700 1 _ |0 0000-0002-2869-0491
|a Tornai, Gábor J.
|b 153
700 1 _ |0 0000-0002-6378-1268
|a Tsuchimochi, Takashi
|b 154
700 1 _ |0 0000-0002-9577-8485
|a Tubman, Norm M.
|b 155
700 1 _ |0 0000-0002-6158-2126
|a Veccham, Srimukh Prasad
|b 156
700 1 _ |a Vydrov, Oleg
|b 157
700 1 _ |0 0000-0002-6771-5567
|a Wenzel, Jan
|b 158
700 1 _ |0 0000-0002-7016-7346
|a Witte, Jon
|b 159
700 1 _ |0 0000-0002-0887-0321
|a Yamada, Atsushi
|b 160
700 1 _ |0 0000-0003-2032-7441
|a Yao, Kun
|b 161
700 1 _ |a Yeganeh, Sina
|b 162
700 1 _ |0 0000-0001-5010-1051
|a Yost, Shane R.
|b 163
700 1 _ |0 0000-0002-4332-8546
|a Zech, Alexander
|b 164
700 1 _ |a Zhang, Igor Ying
|b 165
700 1 _ |0 0000-0002-1892-1380
|a Zhang, Xing
|b 166
700 1 _ |a Zhang, Yu
|b 167
700 1 _ |a Zuev, Dmitry
|b 168
700 1 _ |0 P:(DE-82)820783
|a Aspuru-Guzik, Alán
|b 169
700 1 _ |a Bell, Alexis T.
|b 170
700 1 _ |0 0000-0003-1011-6675
|a Besley, Nicholas A.
|b 171
700 1 _ |a Bravaya, Ksenia B.
|b 172
700 1 _ |a Brooks, Bernard R.
|b 173
700 1 _ |0 0000-0002-8893-7089
|a Casanova, David
|b 174
700 1 _ |0 0000-0002-3994-2279
|a Chai, Jeng-Da
|b 175
700 1 _ |0 0000-0002-4487-897X
|a Coriani, Sonia
|b 176
700 1 _ |0 0000-0001-5048-1859
|a Cramer, Christopher J.
|b 177
700 1 _ |a Cserey, György
|b 178
700 1 _ |0 0000-0003-1061-2521
|a DePrince, A. Eugene
|b 179
700 1 _ |0 0000-0003-2732-194X
|a DiStasio, Robert A.
|b 180
700 1 _ |0 0000-0002-5862-5113
|a Dreuw, Andreas
|b 181
700 1 _ |0 0000-0002-6982-8995
|a Dunietz, Barry D.
|b 182
700 1 _ |0 0000-0002-4683-0814
|a Furlani, Thomas R.
|b 183
700 1 _ |0 0000-0003-0097-5716
|a Goddard, William A.
|b 184
700 1 _ |0 P:(DE-82)826199
|a Hammes-Schiffer, Sharon
|b 185
700 1 _ |0 P:(DE-82)826200
|a Head-Gordon, Teresa
|b 186
700 1 _ |a Hehre, Warren J.
|b 187
700 1 _ |0 0000-0002-7187-427X
|a Hsu, Chao-Ping
|b 188
700 1 _ |0 0000-0001-5919-424X
|a Jagau, Thomas-C.
|b 189
700 1 _ |a Jung, Yousung
|b 190
700 1 _ |0 0000-0002-5320-6219
|a Klamt, Andreas
|b 191
700 1 _ |a Kong, Jing
|b 192
700 1 _ |a Lambrecht, Daniel S.
|b 193
700 1 _ |0 0000-0002-5931-2901
|a Liang, WanZhen
|b 194
700 1 _ |0 0000-0002-1312-9781
|a Mayhall, Nicholas J.
|b 195
700 1 _ |a McCurdy, C. William
|b 196
700 1 _ |0 0000-0001-7585-6135
|a Neaton, Jeffrey B.
|b 197
700 1 _ |0 0000-0002-4189-6558
|a Ochsenfeld, Christian
|b 198
700 1 _ |0 0000-0001-5739-9620
|a Parkhill, John A.
|b 199
700 1 _ |0 0000-0001-7774-9923
|a Peverati, Roberto
|b 200
700 1 _ |0 0000-0002-7244-8870
|a Rassolov, Vitaly A.
|b 201
700 1 _ |0 0000-0001-9337-341X
|a Shao, Yihan
|b 202
700 1 _ |0 0000-0002-0445-2990
|a Slipchenko, Lyudmila V.
|b 203
700 1 _ |0 0000-0001-7599-3578
|a Stauch, Tim
|b 204
700 1 _ |a Steele, Ryan P.
|b 205
700 1 _ |0 0000-0003-2170-2020
|a Subotnik, Joseph E.
|b 206
700 1 _ |0 0000-0002-2417-7869
|a Thom, Alex J. W.
|b 207
700 1 _ |a Tkatchenko, Alexandre
|b 208
700 1 _ |0 0000-0002-7742-7294
|a Truhlar, Donald G.
|b 209
700 1 _ |0 P:(DE-82)826201
|a Van Voorhis, Troy
|b 210
700 1 _ |0 0000-0001-5792-4616
|a Wesolowski, Tomasz A.
|b 211
700 1 _ |0 0000-0002-7164-4757
|a Whaley, K. Birgitta
|b 212
700 1 _ |a Woodcock, H. Lee
|b 213
700 1 _ |0 0000-0002-7444-1314
|a Zimmerman, Paul M.
|b 214
700 1 _ |0 0000-0002-6421-4599
|a Faraji, Shirin
|b 215
700 1 _ |0 0000-0003-1042-6331
|a Gill, Peter M. W.
|b 216
700 1 _ |0 P:(DE-82)826202
|a Head-Gordon, Martin
|b 217
700 1 _ |0 0000-0002-1663-2278
|a Herbert, John M.
|b 218
700 1 _ |0 0000-0001-6788-5016
|a Krylov, Anna I.
|b 219
773 _ _ |0 PERI:(DE-600)1473050-9
|a 10.1063/5.0055522
|n 8
|p 084801
|t The journal of chemical physics
|v 155
|x 1089-7690
|y 2021
856 4 _ |u https://publications.rwth-aachen.de/record/826140/files/826140.pdf
|y OpenAccess
909 C O |o oai:publications.rwth-aachen.de:826140
|p dnbdelivery
|p driver
|p open_access
|p openaire
914 1 _ |y 2021
915 1 _ |0 StatID:(DE-HGF)0031
|2 StatID
|a Peer reviewed article
|x 0
915 _ _ |0 StatID:(DE-HGF)0150
|2 StatID
|a DBCoverage
|b Web of Science Core Collection
|d 2021-02-02
915 _ _ |0 StatID:(DE-HGF)0300
|2 StatID
|a DBCoverage
|b Medline
|d 2021-02-02
915 _ _ |0 StatID:(DE-HGF)10000
|2 StatID
|a Hosted Content
915 _ _ |0 LIC:(DE-HGF)CCBY4
|2 HGFVOC
|a Creative Commons Attribution CC BY 4.0
915 _ _ |0 StatID:(DE-HGF)0600
|2 StatID
|a DBCoverage
|b Ebsco Academic Search
|d 2021-02-02
915 _ _ |0 StatID:(DE-HGF)0100
|2 StatID
|a JCR
|b J CHEM PHYS : 2019
|d 2021-02-02
915 _ _ |0 StatID:(DE-HGF)0113
|2 StatID
|a WoS
|b Science Citation Index Expanded
|d 2021-02-02
915 _ _ |0 StatID:(DE-HGF)9900
|2 StatID
|a IF < 5
|d 2021-02-02
915 _ _ |0 StatID:(DE-HGF)0510
|2 StatID
|a OpenAccess
915 _ _ |0 StatID:(DE-HGF)0030
|2 StatID
|a Peer Review
|b ASC
|d 2021-02-02
915 _ _ |0 StatID:(DE-HGF)1150
|2 StatID
|a DBCoverage
|b Current Contents - Physical, Chemical and Earth Sciences
|d 2021-02-02
915 _ _ |0 StatID:(DE-HGF)0430
|2 StatID
|a National-Konsortium
|d 2021-02-02
|w ger
915 _ _ |0 StatID:(DE-HGF)0160
|2 StatID
|a DBCoverage
|b Essential Science Indicators
|d 2021-02-02
915 _ _ |0 StatID:(DE-HGF)0200
|2 StatID
|a DBCoverage
|b SCOPUS
|d 2021-02-02
915 _ _ |0 StatID:(DE-HGF)0320
|2 StatID
|a DBCoverage
|b PubMed Central
|d 2021-02-02
915 _ _ |0 StatID:(DE-HGF)0420
|2 StatID
|a Nationallizenz
|d 2021-02-02
|w ger
915 _ _ |0 StatID:(DE-HGF)0199
|2 StatID
|a DBCoverage
|b Clarivate Analytics Master Journal List
|d 2021-02-02
980 1 _ |a UNRESTRICTED
980 1 _ |a EXTERN4VITA
980 1 _ |a FullTexts
980 _ _ |a I:(DE-82)110000_20140620
980 _ _ |a I:(DE-82)115120_20140620
980 _ _ |a UNRESTRICTED
980 _ _ |a journal

LibraryCollectionCLSMajorCLSMinorLanguageAuthor
Marc 21