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SUMMARY:Anharmonicity and quantum effects in vibrational spectroscopy: sem
 iclassical spectroscopy from small molecules to solvated biomolecules
DTSTART:20231020T110000
DTEND:20231020T120000
DTSTAMP:20260407T152634Z
UID:c5a5c7f0b603417ee39bc583256380e054d61594eb2294fd466f55f9
CATEGORIES:Conferences - Seminars
DESCRIPTION:Professor Riccardo Conte\nThe hallmark of semiclassical dynami
 cs is the ability to get quantum effects starting from classical\ntrajecto
 ries.[1] Therefore\, the main challenge semiclassical methods have to face
  is to demonstrate\ntheir accuracy and possibility to be applied even to l
 arge and complex systems.[2] For such systems\nclassical simulations are w
 idely employed. I will show that while appropriate classical simulations\n
 are able to describe the anharmonicity of the system\, a semiclassical tre
 atment can also add\nquantum effects.[3] Semiclassical dynamics can be str
 aightforwardly interfaced to different\ndescriptions of the potential ener
 gy surface (PES)\, ranging from ab initio PESs[4-6] to force\nfields[7\,8]
  and QM/MM schemes. This allows one to apply semiclassical spectroscopy to
  the\ncalculation of the quantum vibrational frequencies of very different
  systems\, including not only\nsmall molecules characterized by elusive Fe
 rmi resonances\, like ethanol\, or hard-to-assign\nexperimental spectra\, 
 like proline\, but also large systems like solvated biomolecules. Finally\
 ,\nongoing new efforts to reproduce also the intensity of absorption in th
 e framework of semiclassical\ndynamics will be illustrated.
LOCATION:BCH 3118 https://plan.epfl.ch/?room==BCH%203118
STATUS:CONFIRMED
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