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We report an improved method for the calculation of tunneling splittings between degenerate configurations in molecules and clusters using path-integral molecular dynamics (PIMD). Starting from an expression involving a ratio of thermodynamic density
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9cc93f51f2d1c0859ad4a35ebc937439
http://arxiv.org/abs/1803.04433
http://arxiv.org/abs/1803.04433
We present calculations of tunneling splittings in selected small water clusters, based on a recently developed path integral molecular dynamics (PIMD) method. The ground-rotational-state tunneling motions associated with the largest splittings in th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2fff21c2fb440c657c1d75965593e5e1
https://infoscience.epfl.ch/record/272883
https://infoscience.epfl.ch/record/272883
Autor:
Vaillant CL; Department of gynaecology obstetric, CHU Nantes, Nantes cedex, France., Bruand M; Department of gynaecology obstetric, CHU Nantes, Nantes cedex, France., Corre P; Department of stomatology, CHU Nantes, Nantes cedex, France.
Publikováno v:
The Cleft palate-craniofacial journal : official publication of the American Cleft Palate-Craniofacial Association [Cleft Palate Craniofac J] 2024 Jul; Vol. 61 (7), pp. 1143-1148. Date of Electronic Publication: 2023 Feb 20.
Autor:
Eraković M; Department of Physical Chemistry, Rudđđer Bošković Institute, Bijenička Cesta 54, 10000 Zagreb, Croatia., Vaillant CL; Laboratory of Theoretical Physical Chemistry, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland., Cvitaš MT; Department of Physical Chemistry, Rudđđer Bošković Institute, Bijenička Cesta 54, 10000 Zagreb, Croatia.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2020 Feb 28; Vol. 152 (8), pp. 084111.
Autor:
Vaillant CL; Laboratory of Theoretical Physical Chemistry , Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL) , CH-1015 Lausanne , Switzerland., Wales DJ; Department of Chemistry , University of Cambridge , Lensfield Road , Cambridge CB2 1EW , United Kingdom., Althorpe SC; Department of Chemistry , University of Cambridge , Lensfield Road , Cambridge CB2 1EW , United Kingdom.
Publikováno v:
The journal of physical chemistry letters [J Phys Chem Lett] 2019 Nov 21; Vol. 10 (22), pp. 7300-7304. Date of Electronic Publication: 2019 Nov 12.
Autor:
Vaillant CL; Laboratory of Theoretical Physical Chemistry, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland., Thapa MJ; Laboratory of Physical Chemistry, ETH Zurich, 8093 Zürich, Switzerland., Vaniček J; Laboratory of Theoretical Physical Chemistry, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland., Richardson JO; Laboratory of Physical Chemistry, ETH Zurich, 8093 Zürich, Switzerland.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2019 Nov 14; Vol. 151 (18), pp. 189902.
Autor:
Vaillant CL; Laboratory of Theoretical Physical Chemistry, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland., Thapa MJ; Laboratory of Physical Chemistry, ETH Zürich, 8093 Zürich, Switzerland., Vaníček J; Laboratory of Theoretical Physical Chemistry, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland., Richardson JO; Laboratory of Physical Chemistry, ETH Zürich, 8093 Zürich, Switzerland.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2019 Oct 14; Vol. 151 (14), pp. 144111.
Autor:
Vaillant CL; University Chemical Laboratories , Lensfield Road , Cambridge CB2 1EW , United Kingdom., Althorpe SC; University Chemical Laboratories , Lensfield Road , Cambridge CB2 1EW , United Kingdom., Wales DJ; University Chemical Laboratories , Lensfield Road , Cambridge CB2 1EW , United Kingdom.
Publikováno v:
Journal of chemical theory and computation [J Chem Theory Comput] 2019 Jan 08; Vol. 15 (1), pp. 33-42. Date of Electronic Publication: 2018 Dec 27.
Autor:
Vaillant CL; Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK., Cvitaš MT
Publikováno v:
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2018 Oct 31; Vol. 20 (42), pp. 26809-26813.
Autor:
Vaillant CL; Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom., Wales DJ; Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom., Althorpe SC; Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2018 Jun 21; Vol. 148 (23), pp. 234102.