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Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems.
Guan, Jingcheng; Lu, You; Sen, Kakali; Abdul Nasir, Jamal; Desmoutier, Alec W; Hou, Qing; Zhang, Xingfan; Logsdail, Andrew J; Dutta, Gargi; Beale, Andrew M; Strange, Richard W; Yong, Chin; Sherwood, Paul; Senn, Hans M; Catlow, C Richard A; Keal, Thomas W; Sokol, Alexey A.
Afiliación
  • Guan J; Department of Chemistry, University College London, London WC1H 0AJ, UK.
  • Lu Y; STFC Scientific Computing, Daresbury Laboratory, Keckwick Lane, Daresbury, Warrington WA4 4AD, UK.
  • Sen K; STFC Scientific Computing, Daresbury Laboratory, Keckwick Lane, Daresbury, Warrington WA4 4AD, UK.
  • Abdul Nasir J; Department of Chemistry, University College London, London WC1H 0AJ, UK.
  • Desmoutier AW; Department of Chemistry, University College London, London WC1H 0AJ, UK.
  • Hou Q; Department of Chemistry, University College London, London WC1H 0AJ, UK.
  • Zhang X; Institute of Photonic Chips, University of Shanghai for Science of Technology, Shanghai 201512, People's Republic of China.
  • Logsdail AJ; Department of Chemistry, University College London, London WC1H 0AJ, UK.
  • Dutta G; Cardiff Catalysis Institute, School of Chemistry, Cardiff University, Park Place, Cardiff CF10 3AT, UK.
  • Beale AM; Department of Chemistry, University College London, London WC1H 0AJ, UK.
  • Strange RW; Department of Physics, Balurghat College, Balurghat 733101, West Bengal, India.
  • Yong C; Department of Chemistry, University College London, London WC1H 0AJ, UK.
  • Sherwood P; Research Complex at Harwell, Rutherford Appleton Laboratory, Harwell Oxford, Didcot OX11 0FA, UK.
  • Senn HM; School of Life Sciences, University of Essex, Wivenhoe Park, Colchester, Essex CO4 3SQ, UK.
  • Catlow CRA; STFC Scientific Computing, Daresbury Laboratory, Keckwick Lane, Daresbury, Warrington WA4 4AD, UK.
  • Keal TW; Department of Chemistry, Lancaster University, Lancaster LA1 4YB, UK.
  • Sokol AA; School of Chemistry, University of Glasgow, Joseph Black Building, Glasgow G12 8QQ, UK.
Philos Trans A Math Phys Eng Sci ; 381(2250): 20220234, 2023 Jul 10.
Article en En | MEDLINE | ID: mdl-37211033
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Texto completo: 1 Banco de datos: MEDLINE Idioma: En Revista: Philos Trans A Math Phys Eng Sci Asunto de la revista: BIOFISICA / ENGENHARIA BIOMEDICA Año: 2023 Tipo del documento: Article País de afiliación: Reino Unido
Texto completo
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XML
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Texto completo: 1 Banco de datos: MEDLINE Idioma: En Revista: Philos Trans A Math Phys Eng Sci Asunto de la revista: BIOFISICA / ENGENHARIA BIOMEDICA Año: 2023 Tipo del documento: Article País de afiliación: Reino Unido