Search results for: Computational Chemistry

• JOURNAL OF COMPUTATIONAL CHEMISTRY

  Journals

  ISSN: 0192-8651 , eISSN: 1096-987X

• REVIEWS IN COMPUTATIONAL CHEMISTRY

  Journals

  ISSN: 1069-3599

• Theoretical and Computational Chemistry

  Journals

  ISSN: 1380-7323

• The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

  Open Research Data

  open access

  • M. Krośnicki

  The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic...

• 5-Selenocyanato and 5-trifluoromethanesulfonyl derivatives of 2′-deoxyuridine: synthesis, radiation and computational chemistry as well as cytotoxicity

  Publication

  • S. Makurat
  • M. Zdrowowicz
  • L. Chomicz-Mańka
  • W. Kozak
  • I. E. Serdiuk
  • P. Wityk
  • A. Kawecka
  • M. Sosnowska
  • J. Rak

  - RSC Advances - Year 2018

  5-Selenocyanato-2′-deoxyuridine (SeCNdU) and 5-trifluoromethanesulfonyl-2′-deoxyuridine (OTfdU) have been synthesized and their structures have been confirmed with NMR and MS methods. Both compounds undergo dissociative electron attachment (DEA) when irradiated with X-rays in an aqueous solution containing a hydroxyl radical scavenger. The DEA yield of SeCNdU significantly exceeds that of 5-bromo-2′-deoxyuridine (BrdU), remaining...

  Full text available to download

• JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

  Journals

  ISSN: 0219-6336 , eISSN: 1793-6888

• Turkish Computational and Theoretical Chemistry

  Journals

  ISSN: 2587-1722 , eISSN: 2602-3237

• Journal of Computational Biophysics and Chemistry

  Journals

  ISSN: 2737-4165 , eISSN: 2737-4173

• COMPUTATIONAL BIOLOGY AND CHEMISTRY

  Journals

  ISSN: 1476-9271 , eISSN: 1476-928X

• Computational and Theoretical Chemistry

  Journals

  ISSN: 2210-271X , eISSN: 1872-7999