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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
Epifanovsky, Evgeny; Gilbert, Andrew T B; Feng, Xintian; Lee, Joonho; Mao, Yuezhi; Mardirossian, Narbe; Pokhilko, Pavel; White, Alec F; Coons, Marc P; Dempwolff, Adrian L; Gan, Zhengting; Hait, Diptarka; Horn, Paul R; Jacobson, Leif D; Kaliman, Ilya; Kussmann, Jörg; Lange, Adrian W; Lao, Ka Un; Levine, Daniel S; Liu, Jie; McKenzie, Simon C; Morrison, Adrian F; Nanda, Kaushik D; Plasser, Felix; Rehn, Dirk R; Vidal, Marta L; You, Zhi-Qiang; Zhu, Ying; Alam, Bushra; Albrecht, Benjamin J; Aldossary, Abdulrahman; Alguire, Ethan; Andersen, Josefine H; Athavale, Vishikh; Barton, Dennis; Begam, Khadiza; Behn, Andrew; Bellonzi, Nicole; Bernard, Yves A; Berquist, Eric J; Burton, Hugh G A; Carreras, Abel; Carter-Fenk, Kevin; Chakraborty, Romit; Chien, Alan D; Closser, Kristina D; Cofer-Shabica, Vale; Dasgupta, Saswata; de Wergifosse, Marc; Deng, Jia.
Afiliação
  • Epifanovsky E; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA.
  • Gilbert ATB; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA.
  • Feng X; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA.
  • Lee J; Department of Chemistry, University of California, Berkeley, California 94720, USA.
  • Mao Y; Department of Chemistry, University of California, Berkeley, California 94720, USA.
  • Mardirossian N; Department of Chemistry, University of California, Berkeley, California 94720, USA.
  • Pokhilko P; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA.
  • White AF; Department of Chemistry, University of California, Berkeley, California 94720, USA.
  • Coons MP; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.
  • Dempwolff AL; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.
  • Gan Z; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA.
  • Hait D; Department of Chemistry, University of California, Berkeley, California 94720, USA.
  • Horn PR; Department of Chemistry, University of California, Berkeley, California 94720, USA.
  • Jacobson LD; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.
  • Kaliman I; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA.
  • Kussmann J; Department of Chemistry, Ludwig Maximilian University, Butenandtstr. 7, D-81377 München, Germany.
  • Lange AW; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.
  • Lao KU; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.
  • Levine DS; Department of Chemistry, University of California, Berkeley, California 94720, USA.
  • Liu J; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.
  • McKenzie SC; Research School of Chemistry, Australian National University, Canberra, Australia.
  • Morrison AF; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA.
  • Nanda KD; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA.
  • Plasser F; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.
  • Rehn DR; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.
  • Vidal ML; Department of Chemistry, Technical University of Denmark, Kemitorvet Bldg. 207, DK-2800 Kgs Lyngby, Denmark.
  • You ZQ; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA.
  • Zhu Y; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.
  • Alam B; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.
  • Albrecht BJ; Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA.
  • Aldossary A; Department of Chemistry, University of California, Berkeley, California 94720, USA.
  • Alguire E; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA.
  • Andersen JH; Department of Chemistry, Technical University of Denmark, Kemitorvet Bldg. 207, DK-2800 Kgs Lyngby, Denmark.
  • Athavale V; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA.
  • Barton D; Department of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg, Luxembourg.
  • Begam K; Department of Physics, Kent State University, Kent, Ohio 44242, USA.
  • Behn A; Department of Chemistry, University of California, Berkeley, California 94720, USA.
  • Bellonzi N; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA.
  • Bernard YA; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA.
  • Berquist EJ; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA.
  • Burton HGA; Department of Chemistry, University of Cambridge, Cambridge, United Kingdom.
  • Carreras A; Donostia International Physics Center, 20080 Donostia, Euskadi, Spain.
  • Carter-Fenk K; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.
  • Chakraborty R; Department of Chemistry, University of California, Berkeley, California 94720, USA.
  • Chien AD; Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA.
  • Closser KD; Department of Chemistry, University of California, Berkeley, California 94720, USA.
  • Cofer-Shabica V; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA.
  • Dasgupta S; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.
  • de Wergifosse M; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA.
  • Deng J; Research School of Chemistry, Australian National University, Canberra, Australia.
J Chem Phys ; 155(8): 084801, 2021 Aug 28.
Article em En | MEDLINE | ID: mdl-34470363
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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article
Texto completo
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XML
PubMed Links
Buscar no Google

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article