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SUMMARY:Benchmarking experiments for numerical quantum chemistry
DTSTART:20180426T171500
DTEND:20180426T181500
DTSTAMP:20260503T205017Z
UID:045c9145fc7f4b2e08bb55d684ebe54aa04cd007c587c35540b70209
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Martin Suhm\nGeorg-August-Universität\nGermany\nThe rel
 ationship between experiment and quantum chemistry can adopt puzzle solvin
 g or benchmarking character\, depending on whether theory assists in the i
 nterpretation of experiment or experiment is used to judge the performance
  of different quantum chemical approaches. For the spectroscopy of non-cov
 alent interactions\, both directions are very useful\, but benchmarking ac
 tivities increasingly tend to avoid experiment and to focus on theory-inte
 rnal rankings of electronic energy performance. This is understandable in 
 view of obstacles such as quantum dynamics\, thermal motion\, or environme
 nt and in view of the relative maturity of electronic structure theory\, b
 ut it cannot be fully satisfactory. [1] Heilbronner and Hückel always had
  an eye for experiment and as experimentalists we should do our best to re
 move such obstacles\, to enable conclusive experimental benchmarking.  Th
 e talk will address some strategies for fruitful relationships between exp
 erimental vibrational spectroscopy and electronic structure theory\, inclu
 ding the folding of alkanes and the concept of intermolecular energy balan
 ces. [2]\n\n[1] R.A. Mata and M.A. Suhm\, Benchmarking quantum chemical me
 thods: are we heading in the right direction?\, Angew. Chem. Int. Ed. 56 (
 2017) 11011–11018\n\n[2] A. Poblotzki\, H.C. Gottschalk\, M.A. Suhm\, Ti
 pping the Scales: Spectroscopic Tools for Intermolecular Energy Balances\,
  J. Phys. Chem. Lett. 8 (2017) 5656–5665\n \n 
LOCATION:BCH 2201 https://plan.epfl.ch/?room==BCH%202201
STATUS:CONFIRMED
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