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Multiscale QM/MM modelling of catalytic systems with ChemShell.
Lu, You; Sen, Kakali; Yong, Chin; Gunn, David S D; Purton, John A; Guan, Jingcheng; Desmoutier, Alec; Abdul Nasir, Jamal; Zhang, Xingfan; Zhu, Lei; Hou, Qing; Jackson-Masters, Joe; Watts, Sam; Hanson, Rowan; Thomas, Harry N; Jayawardena, Omal; Logsdail, Andrew J; Woodley, Scott M; Senn, Hans M; Sherwood, Paul; Catlow, C Richard A; Sokol, Alexey A; Keal, Thomas W.
Afiliação
  • Lu Y; STFC Scientific Computing, Daresbury Laboratory, Keckwick Lane, Daresbury, Warrington, WA4 4AD, UK. thomas.keal@stfc.ac.uk.
  • Sen K; STFC Scientific Computing, Daresbury Laboratory, Keckwick Lane, Daresbury, Warrington, WA4 4AD, UK. thomas.keal@stfc.ac.uk.
  • Yong C; STFC Scientific Computing, Daresbury Laboratory, Keckwick Lane, Daresbury, Warrington, WA4 4AD, UK. thomas.keal@stfc.ac.uk.
  • Gunn DSD; STFC Scientific Computing, Daresbury Laboratory, Keckwick Lane, Daresbury, Warrington, WA4 4AD, UK. thomas.keal@stfc.ac.uk.
  • Purton JA; STFC Scientific Computing, Daresbury Laboratory, Keckwick Lane, Daresbury, Warrington, WA4 4AD, UK. thomas.keal@stfc.ac.uk.
  • Guan J; Kathleen Lonsdale Materials Chemistry, Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, UK.
  • Desmoutier A; Kathleen Lonsdale Materials Chemistry, Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, UK.
  • Abdul Nasir J; Kathleen Lonsdale Materials Chemistry, Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, UK.
  • Zhang X; Kathleen Lonsdale Materials Chemistry, Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, UK.
  • Zhu L; Kathleen Lonsdale Materials Chemistry, Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, UK.
  • Hou Q; Kathleen Lonsdale Materials Chemistry, Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, UK.
  • Jackson-Masters J; Cardiff Catalysis Institute, School of Chemistry, Cardiff University, Cardiff CF10 3AT, UK.
  • Watts S; Cardiff Catalysis Institute, School of Chemistry, Cardiff University, Cardiff CF10 3AT, UK.
  • Hanson R; Cardiff Catalysis Institute, School of Chemistry, Cardiff University, Cardiff CF10 3AT, UK.
  • Thomas HN; Cardiff Catalysis Institute, School of Chemistry, Cardiff University, Cardiff CF10 3AT, UK.
  • Jayawardena O; Cardiff Catalysis Institute, School of Chemistry, Cardiff University, Cardiff CF10 3AT, UK.
  • Logsdail AJ; Cardiff Catalysis Institute, School of Chemistry, Cardiff University, Cardiff CF10 3AT, UK.
  • Woodley SM; Kathleen Lonsdale Materials Chemistry, Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, UK.
  • Senn HM; School of Chemistry, University of Glasgow, Joseph Black Building, Glasgow G12 8QQ, UK.
  • Sherwood P; Department of Chemistry, Lancaster University, Lancaster, LA1 4YB, UK.
  • Catlow CRA; Kathleen Lonsdale Materials Chemistry, Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, UK.
  • Sokol AA; Cardiff Catalysis Institute, School of Chemistry, Cardiff University, Cardiff CF10 3AT, UK.
  • Keal TW; Kathleen Lonsdale Materials Chemistry, Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, UK.
Phys Chem Chem Phys ; 25(33): 21816-21835, 2023 Aug 23.
Article em En | MEDLINE | ID: mdl-37097706
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Texto completo: 1 Base de dados: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Assunto da revista: BIOFISICA / QUIMICA Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Reino Unido
Texto completo
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XML
PubMed Links
Buscar no Google

Texto completo: 1 Base de dados: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Assunto da revista: BIOFISICA / QUIMICA Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Reino Unido