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  • Igor Schapiro, M. V. Ryazantsev, Luis Manuel Frutos, Nicolas Ferré, Roland Lindh, Massimo Olivucci
  • Medicine, Chemistry
  • Journal of the American Chemical Society
  • 2011 (First Published: 16 March 2011)
  • Rhodopsin (Rh) and bathorhodopsin (bathoRh) quantum-mechanics/molecular-mechanics models based on ab initio multiconfigurational wave functions are employed to look at the light induced π-bondContinue Reading
  • Francesco Aquilante, Jochen Autschbach, +35 authors Roland Lindh
  • Medicine, Physics, Computer Science
  • Journal of Computational Chemistry
  • 2016 (First Published: 15 February 2016)
  • In this report, we summarize and describe the recent unique updates and additions to the Molcas quantum chemistry program suite as contained in release version 8. These updates include natural andContinue Reading
    Molecular dynamics simulations are often key to the understanding of the mechanism, rate and yield of chemical reactions. One current challenge is the in-depth analysis of the large amount of dataContinue Reading