Zobrazeno 1 - 10
of 251
pro vyhledávání: '"Althorpe SC"'
Autor:
Bridge O; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom., Lazzaroni P; MPI for the Structure and Dynamics of Matter, Luruper Chaussee 149, 22761 Hamburg, Germany., Martinazzo R; Department of Chemistry, Università degli Studi di Milano, Via Golgi 19, 20133 Milano, Italy., Rossi M; MPI for the Structure and Dynamics of Matter, Luruper Chaussee 149, 22761 Hamburg, Germany., Althorpe SC; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom., Litman Y; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2024 Jul 14; Vol. 161 (2).
Autor:
Sadhasivam VG; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom., Hunt AC; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom., Meuser L; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.; Department of Chemistry and Applied Biosciences, ETH Zürich (Swiss Federal Institute of Technology), Zürich 8093, Switzerland., Litman Y; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom., Althorpe SC; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
Publikováno v:
Physical review. E [Phys Rev E] 2024 Jul; Vol. 110 (1), pp. L012204.
Autor:
Althorpe SC; Yusuf Hamied Department of Chemistry, University of Cambridge, Cambridge, United Kingdom; email: sca10@cam.ac.uk.
Publikováno v:
Annual review of physical chemistry [Annu Rev Phys Chem] 2024 Jun; Vol. 75 (1), pp. 397-420.
Autor:
Sadhasivam VG; Yusuf Hamied Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, United Kingdom., Meuser L; Yusuf Hamied Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, United Kingdom.; Department of Chemistry and Applied Biosciences, ETH Zurich (Swiss Federal Institute of Technology), Zürich 8093, Switzerland., Reichman DR; Department of Chemistry, Columbia University, New York, NY 10027., Althorpe SC; Yusuf Hamied Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, United Kingdom.
Publikováno v:
Proceedings of the National Academy of Sciences of the United States of America [Proc Natl Acad Sci U S A] 2023 Dec 05; Vol. 120 (49), pp. e2312378120. Date of Electronic Publication: 2023 Nov 30.
Autor:
Althorpe, SC
Publikováno v:
The European Physical Journal B. 94
Abstract Imaginary-time path-integral or ‘ring-polymer’ methods have been used to simulate quantum (Boltzmann) statistical properties since the 1980s. This article reviews the more recent extension of such methods to simulate quantum dynamics, su
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::95a24b1cc03f442d36ae1a967836b1cd
https://doi.org/10.1140/epjb/s10051-021-00155-2
https://doi.org/10.1140/epjb/s10051-021-00155-2
We develop a path-integral dynamics method for water that resembles centroid molecular dynamics (CMD), except that the centroids are averages of curvilinear, rather than cartesian, bead coordinates. The curvilinear coordinates are used explicitly onl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d52c129c7881fb5ddccce91e5c47f2c8
http://arxiv.org/abs/1907.03096
http://arxiv.org/abs/1907.03096
Autor:
Prada A; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom., Pós ES; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom., Althorpe SC; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2023 Mar 21; Vol. 158 (11), pp. 114106.
Autor:
Trenins G; Laboratory of Physical Chemistry, ETH Zürich, 8093 Zürich, Switzerland., Haggard C; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom., Althorpe SC; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2022 Nov 07; Vol. 157 (17), pp. 174108.
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
Autor:
Haggard C; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom., Sadhasivam VG; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom., Trenins G; Laboratory of Physical Chemistry, ETH Zürich, 8093 Zürich, Switzerland., Althorpe SC; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2021 Nov 07; Vol. 155 (17), pp. 174120.