cclib 2.0: An updated architecture for interoperable computational chemistry.

Autor: Berquist E; Sandia National Laboratories, Albuquerque, New Mexico 87185, USA., Dumi A; Sandia National Laboratories, Albuquerque, New Mexico 87185, USA., Upadhyay S; Department of Chemistry, University of Washington, Seattle, Washington 98195, USA., Abarbanel OD; Department of Chemistry, University of Pittsburgh, 219 Parkman Avenue, Pittsburgh, Pennsylvania 15260, USA., Cho M; Department of Chemistry, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, Massachusetts 02139, USA., Gaur S; MarkovML 23, Geary St. Suite 600, San Francisco, California 94108, USA.; International Institute of Information Technology, Prof. CR Rao Road Gachibowli, Hyderabad 500032, Telangana, India., Cano Gil VH; Department of Chemistry, Carleton University, Ottawa, Ontario K1S 5B6, Canada., Hutchison GR; Department of Chemistry, University of Pittsburgh, 219 Parkman Avenue, Pittsburgh, Pennsylvania 15260, USA., Lee OS; Organic Semiconductor Centre, EaStCHEM School of Chemistry, University of St Andrews, St. Andrews KY16 9ST, United Kingdom.; Organic Semiconductor Centre, SUPA School of Physics and Astronomy, University of St Andrews, St. Andrews KY16 9SS, United Kingdom., Rosen AS; Sandia National Laboratories, Albuquerque, New Mexico 87185, USA.; Department of Materials Science and Engineering, University of California, Berkeley, California 94720, USA., Schamnad S; Amazon.com Services LLC, Seattle, Washington 98109-5210, USA., Schneider FSS; Sandia National Laboratories, Albuquerque, New Mexico 87185, USA., Steinmann C; Department of Chemistry and Bioscience, Aalborg University, DK-9230 Aalborg, Denmark., Stolyarchuk M; Independent Researcher, Paris, France., Vandezande JE; Sandia National Laboratories, Albuquerque, New Mexico 87185, USA., Zak W; Department of Computer Science, Loughborough University, Epinal Way, Loughborough, Leicestershire LE11 3TU, United Kingdom., Langner KM; Google DeepMind, Mountain View, California 94043, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2024 Jul 28; Vol. 161 (4).

Platinum-Triggered Bond-Cleavage of Pentynoyl Amide and N -Propargyl Handles for Drug-Activation.

Autor: Oliveira BL; Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.; Instituto de Medicina Molecular, Faculdade de Medicina, Universidade de Lisboa, Avenida Professor Egas Moniz, 1649-028 Lisboa, Portugal., Stenton BJ; Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom., Unnikrishnan VB; Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom., de Almeida CR; Champalimaud Centre for the Unknown, Champalimaud Foundation, Avenida Brasilia, 1400-038 Lisboa, Portugal., Conde J; Instituto de Medicina Molecular, Faculdade de Medicina, Universidade de Lisboa, Avenida Professor Egas Moniz, 1649-028 Lisboa, Portugal., Negrão M; Champalimaud Centre for the Unknown, Champalimaud Foundation, Avenida Brasilia, 1400-038 Lisboa, Portugal., Schneider FSS; Department of Chemistry, Federal University of Santa Catarina-UFSC, Campus Trindade, Florianópolis, Santa Catarina 88040-900, Brazil., Cordeiro C; Laboratório de FT-ICR e Espectrometria de Massa Estrutural, Faculdade de Ciências da Universidade de Lisboa, Campo-Grande, 1749-016 Lisboa, Portugal., Ferreira MG; Champalimaud Centre for the Unknown, Champalimaud Foundation, Avenida Brasilia, 1400-038 Lisboa, Portugal.; Institute for Research on Cancer and Aging of Nice (IRCAN), Université Côte d'Azur, UMR7284 U1081 UNS, 06107 Nice, France., Caramori GF; Department of Chemistry, Federal University of Santa Catarina-UFSC, Campus Trindade, Florianópolis, Santa Catarina 88040-900, Brazil., Domingos JB; Department of Chemistry, Federal University of Santa Catarina-UFSC, Campus Trindade, Florianópolis, Santa Catarina 88040-900, Brazil., Fior R; Champalimaud Centre for the Unknown, Champalimaud Foundation, Avenida Brasilia, 1400-038 Lisboa, Portugal., Bernardes GJL; Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.; Instituto de Medicina Molecular, Faculdade de Medicina, Universidade de Lisboa, Avenida Professor Egas Moniz, 1649-028 Lisboa, Portugal.

Publikováno v: Journal of the American Chemical Society [J Am Chem Soc] 2020 Jun 17; Vol. 142 (24), pp. 10869-10880. Date of Electronic Publication: 2020 Jun 09.