Hamiltonian Computational Chemistry: Geometrical Structures in Chemical Dynamics and Kinetics

Autor: Stavros C. Farantos

Publikováno v: Entropy, Vol 26, Iss 5, p 399 (2024)

The common geometrical (symplectic) structures of classical mechanics, quantum mechanics, and classical thermodynamics are unveiled with three pictures. These cardinal theories, mainly at the non-relativistic approximation, are the cornerstones for s

Externí odkaz: https://doaj.org/article/09d993ce6be74dddbfd55920de2fc9c4

Exit-channel recoil resonances by imaging the photodissociation of single quantum-state-selected OCS molecules

Autor: J. Suárez, Johan A. Schmidt, Dimitris Sofikitis, T. Peter Rakitzis, Maurice H. M. Janssen, Stavros C. Farantos

Publikováno v: Physical Review A, 98(3):033417, 1-11. American Physical Society
Sofikitis, D, Suarez, J, Schmidt, J A, Rakitzis, T P, Farantos, S C & Janssen, M H M 2018, ' Exit-channel recoil resonances by imaging the photodissociation of single quantum-state-selected OCS molecules ', Physical Review A, vol. 98, no. 3, 033417, pp. 1-11 . https://doi.org/10.1103/PhysRevA.98.033417

In a recent letter [Phys. Rev. Lett. 118, 253001 (2017)PRLTAO0031-900710.1103/PhysRevLett.118.253001] we have described how studies of the recoil velocity distribution in the photodissociation of OCS in the energy interval 42 600-42 900 cm-1 revealed

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5230adc4257bc69cc89ebe854dd84368
https://doi.org/10.1103/PhysRevA.98.033417

Molecular Reaction Pathways and Elementary Bifurcation Tracks of Periodic Orbits

Autor: Stavros C. Farantos

Publikováno v: International Conference of Computational Methods in Sciences and Engineering 2004 (ICCMSE 2004)

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d397318b321f5b702d82c4dff4e5d394
https://doi.org/10.1201/9780429081385-259

Toward Understanding the Roaming Mechanism in H + MgH → Mg + HH Reaction

Autor: Stephen Wiggins, Stavros C. Farantos, Hua Guo, Anyang Li, Frederic A. L. Mauguiere, Gregory S. Ezra, Peter William Collins, Barry K. Carpenter, S. Stamatiadis, Zeb C. Kramer

Publikováno v: Mauguiere, F A L, Collins, P R C, Stamatiadis, S, Li, A, Ezra, G, Farantos, S, Kramer, Z C, Carpenter, B, Wiggins, S R & Guo, H 2016, ' Towards Understanding the Roaming Mechanism in H + MgH → Mg + HH Reaction ', Journal of Physical Chemistry A, vol. 120, no. 27, pp. 5145-5154 . https://doi.org/10.1021/acs.jpca.6b00682

The roaming mechanism in the reaction H + MgH →Mg + HH is investigated by classical and quantum dynamics employing an accurate ab initio three-dimensional ground electronic state potential energy surface. The reaction dynamics are explored by runni

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bda439f66550dbba78a655d3cde1dd55
https://doi.org/10.1021/acs.jpca.6b00682

Empirical Classification of Trajectory Data: An Opportunity for the Use of Machine Learning in Molecular Dynamics

Autor: Barry K. Carpenter, Zeb C. Kramer, Stephen Wiggins, Stavros C. Farantos, Gregory S. Ezra

Publikováno v: Carpenter, B K, Ezra, G S, Farantos, S C, Kramer, Z C & Wiggins, S 2018, ' Empirical Classification of Trajectory Data : An Opportunity for the Use of Machine Learning in Molecular Dynamics ', Journal of Physical Chemistry B, vol. 122, no. 13, pp. 3230-3241 . https://doi.org/10.1021/acs.jpcb.7b08707

Classical Hamiltonian trajectories are initiated at random points in phase space on a fixed energy shell of a model two degrees of freedom potential, consisting of two interacting minima in an otherwise flat energy plane of infinite extent. Below the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3831a939fc4ac06eb081b67b6fc61954
https://pubmed.ncbi.nlm.nih.gov/28968092