---
res:
bibo_abstract:
- Fractionation of isotopes among distinct molecules or phases is a quantum effect
which is often exploited to obtain insights on reaction mechanisms, biochemical,
geochemical, and atmospheric phenomena. Accurate evaluation of isotope ratios
in atomistic simulations is challenging, because one needs to perform a thermodynamic
integration with respect to the isotope mass, along with time-consuming path integral
calculations. By re-formulating the problem as a particle exchange in the ring
polymer partition function, we derive new estimators giving direct access to the
differential partitioning of isotopes, which can simplify the calculations by
avoiding thermodynamic integration. We demonstrate the efficiency of these estimators
by applying them to investigate the isotope fractionation ratios in the gas-phase
Zundel cation, and in a few simple hydrocarbons.@eng
bibo_authorlist:
- foaf_Person:
foaf_givenName: Bingqing
foaf_name: Cheng, Bingqing
foaf_surname: Cheng
foaf_workInfoHomepage: http://www.librecat.org/personId=cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
orcid: 0000-0002-3584-9632
- foaf_Person:
foaf_givenName: Michele
foaf_name: Ceriotti, Michele
foaf_surname: Ceriotti
bibo_doi: 10.1063/1.4904293
bibo_issue: '24'
bibo_volume: 141
dct_date: 2014^xs_gYear
dct_isPartOf:
- http://id.crossref.org/issn/0021-9606
- http://id.crossref.org/issn/1089-7690
dct_language: eng
dct_publisher: AIP Publishing@
dct_title: Direct path integral estimators for isotope fractionation ratios@
fabio_hasPubmedId: '25554138'
...