Zobrazeno 1 - 10 of 189 pro vyhledávání: '"Manolopoulos, DE"'
1
Nuclear quantum effects in thermal conductivity from centroid molecular dynamics
Autor: Sutherland, BJ, Moore, WHD, Manolopoulos, DE
We show that the centroid molecular dynamics (CMD) method provides a realistic way to calculate the thermal diffusivity $a=\lambda/\rho c_{\rm V}$ of a quantum mechanical liquid such as para-hydrogen. Once $a$ has been calculated, the thermal conduct
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9d3ba529e1d277f332ea96c2beca0ac7
http://arxiv.org/abs/2104.09566
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2
A general non-adiabatic quantum instanton approximation
Autor: Lawrence, JE, Manolopoulos, DE
Publikováno v: The Journal of chemical physics. 152(20)
We present a general quantum instanton approach to calculating reaction rates for systems with two electronic states and arbitrary values of the electronic coupling. This new approach, which we call the non-adiabatic quantum instanton (NAQI) approxim
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::af6db70177277a0f1eec50789e78e7c3
https://pubmed.ncbi.nlm.nih.gov/32486674
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3
An analysis of isomorphic RPMD in the golden rule limit
Autor: Lawrence, JE, Manolopoulos, DE
We analyse the golden rule limit of the recently proposed isomorphic ring polymer (iso-RP) method. This method aims to combine an exact expression for the quantum mechanical partition function of a system with multiple electronic states with a pre-ex
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ea39fe30d3241c02bf6750a947218434
http://arxiv.org/abs/1912.11834
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5
Electric field dissociation of H-2(+): close-coupled scattering calculations
Autor: Leach, CA, Child, MS, Manolopoulos, DE
Close-coupling scattering calculations have been carried out to predict the magnitude of electric fields required to dissociate specific vibration-rotation levels in H2+. Results for electric fields up to 40 kV cm-1, which may dissociate levels up to
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::087064ec231dbe460f22549b60f731d9
https://ora.ox.ac.uk/objects/uuid:01b4985f-2fd2-423e-a790-3f2b491b4c71
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10
The dynamics of the F+H-2 reaction
Autor: Manolopoulos, DE
Publikováno v: JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS. 93(5)
This research article reviews the recent progress that has been made in understanding the dynamics of the prototypical exothermic exchange reaction F + H2 → HF + H. The emphasis of the review is on the role of quantum-mechanical reactive scattering
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______1064::bb2b063402fad83aaca569e1bd1e034d
http://ora.ox.ac.uk/objects/uuid:a5f7beda-055b-49c9-aac6-5577c59569b5
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