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UID:DSC-21749
DTSTART;TZID=Europe/Berlin:20250219T163000
SEQUENCE:1739947099
TRANSP:OPAQUE
DTEND;TZID=Europe/Berlin:20250219T173000
URL:https://dresden-science-calendar.de/calendar/en/detail/21749
LOCATION:MPI-PKS\, Nöthnitzer Straße 3801187 Dresden
SUMMARY:Quapp: Quantum Dynamics Seminar: Potential Energy Surfaces\, Newton
  Trajectories and Catch Bonds in Theoretical Chemistry
CLASS:PUBLIC
DESCRIPTION:Speaker: Dr. Wolfgang Quapp\nInstitute of Speaker: Leipzig Univ
 ersity\nTopics:\nPhysik\n Location:\n  Name: MPI-PKS ()\n  Street: Nöthni
 tzer Straße 38\n  City: 01187 Dresden\n  Phone: + 49 (0)351 871 0\n  Fax:
  \nDescription: The talk begins with a discussion of the problems involved
  in defining a reaction pathway\, in particular the steepest descent\, the
  intrinsic reaction coordinate (IRC) and gradient extremals (GE). As an al
 ternative\, we propose Newton trajectories (NT) [1]. An NT is a curve wher
 e the gradient of the PES points in the same direction at every point. Oth
 er definitions of NTs and further methods for different calculations are r
 eported [2]. NTs connect stationary points of the PES\, so they can be use
 d to find saddle points. Another important property of NTs is that they bi
 furcate at valley-ridge inflection points (VRI). Application: NTs describe
  the curves of the change of stationary points under a mechanochemical for
 ce [3]. A special application is the study of so-called catch bonds: count
 erintiutive bonds that become stronger under a mechanochemical force [4]. 
 Two example PES are explained.  1] W.Quapp\, M.Hirsch\, O.Imig\, D.Heidric
 h\, J.Computat.Chem. 19 (1998) 1087\;   W.Quapp\, M.Hirsch\, D.Heidrich\, 
 Theor.Chem.Acc. 100 (1998) 285. 2] W.Quapp\, J.Theoret.Computat.Chem. 2 (2
 003) 385\, and 8 (2009) 101. 3] W.Quapp\, J.M.Bofill\, J.Phys.Chem.B 120 (
 2016) 2644. 4] W.Quapp\, J.M.Bofill\, J.Phys.Chem.B 128 (2024) 4097.
DTSTAMP:20260602T161103Z
CREATED:20250219T063819Z
LAST-MODIFIED:20250219T063819Z
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