Tunneling-splittings from path-integral molecular dynamics using a Langevin thermostat

Autor: Vaillant, CL, Wales, DJ, Althorpe, SC

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

Tunneling Splittings in Water Clusters from Path Integral Molecular Dynamics.

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.

Semiclassical analysis of the quantum instanton approximation.

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.

Rotation-tunneling spectrum of the water dimer from instanton theory.

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.

First trimester uterine artery Doppler, sFlt-1 and PlGF to predict preeclampsia in a high-risk population.

Autor: Diguisto C; a Department of Obstetrics, Gynecology and Fetal Medicine, University Hospital of Tours , 2 Boulevard Tonnellé, Tours Cedex 9 , France.; b Department of Medicine, University François Rabelais , Tours , France., Piver E; b Department of Medicine, University François Rabelais , Tours , France.; c Department of Biochemistry, University Hospital Tours , Tours , France., Gouge AL; d INSERM CIC 1415, University Hospital Tours , Tours , France., Eboue F; a Department of Obstetrics, Gynecology and Fetal Medicine, University Hospital of Tours , 2 Boulevard Tonnellé, Tours Cedex 9 , France.; e Maternité Notre Dame de Bon Secours, Groupe Hospitalier Saint Joseph , Paris , France., Vaillant CL; f Department of Obstetrics, University Hospital of Nantes , Nantes , France., Maréchaud M; g Department of Obstetrics, University Hospital of Poitiers , Poitiers , France., Goua V; g Department of Obstetrics, University Hospital of Poitiers , Poitiers , France., Giraudeau B; b Department of Medicine, University François Rabelais , Tours , France.; d INSERM CIC 1415, University Hospital Tours , Tours , France., Perrotin F; a Department of Obstetrics, Gynecology and Fetal Medicine, University Hospital of Tours , 2 Boulevard Tonnellé, Tours Cedex 9 , France.; b Department of Medicine, University François Rabelais , Tours , France.

Publikováno v: The journal of maternal-fetal & neonatal medicine : the official journal of the European Association of Perinatal Medicine, the Federation of Asia and Oceania Perinatal Societies, the International Society of Perinatal Obstetricians [J Matern Fetal Neonatal Med] 2017 Jul; Vol. 30 (13), pp. 1514-1519. Date of Electronic Publication: 2017 Mar 28.