
Prof Jimena Gorfinkiel
Professor Of Computational Molecular Physics
Biography
Professional biography
My research focusses on modelling molecular electronic processes initiated by electrons, positrons and photons involving the continuum using mainly R-matrix based software developed by my team and collaborators. For more information on my research, see: http://physics.open.ac.uk/~jdgorfinkiel/. I am Equality, diversity and inclusion Lead in the School of Physical Sciences at The Open University.
Projects
Modelling of Magnetron Sputtering for High Value Manufacturing (MOMS4HVM)
TSB/epsrc manufacturing sector project The project extends the application envelope of modified steady state electromagnetic modelling for the efficient and accurate predication of real-world industrial magnetron deposition systems. The project will determine and mitigate the limitations of the approach, when compared to more tradiational, resource-heavy particle in cell models, where complex fluid flow equations have to be solved. The project is industrially led & while the outcomes will be generically extendable to a range of current industrial deposition equipment, which is applicable in multiple HVM markets, it is also focused on a lead customer who is a world leader in satellite manufacture. MOMS4HVM will reduce development times, eliminating the need for extensive prototyping activities, at multiple levels, including: the prediction of coating distribution & functionality on complex parts for satellites, the efficient transfer of the magnetron coating process for a range of given parts across different coating equipment, the design of next generation coating equipment, & optised batch positioning and composition for multiple parts. It will create new market demand for advanced modelling software.
Parallelising the computation of 1 and 2 electron B-spline integrals
Project to improve on software currently being developed as part of the UK-RAMP grant. It will employ a scientific software developer for 6 to 12 months.
UK R-matrix Atomic, Molecular and Optical physics consortium
UK-AMOR is a new High End Computing consortium working in the general area of atomic, molecular and optical physics. Processes to be investigated using supercomputing resources will comprise: the interaction of atoms and molecules with light including intense light source, electron collisions with atoms, ions and molecules and ultracold chemistry.
Achievement of Excellence in Electron Processes for Future Technologies
This H2020 Twinning project ‘Achievement of Excellence in Electron Processes for Future Technologies’ (ELEvaTE) is aimed at advancing the excellence of the Electron and Plasma Physics Laboratory (EPPL) in the Faculty of Mathematics Physics and Informatics, Comenius University in Bratislava such that it becomes a centre of international excellence and an exemplar for other Slovakian HEI while furthering the Strategy for Smart Specialization of the Slovak Republic. The goal of the ELEvaTE is to provide the EPPL opportunity to learn from partners to achieve ambition of creating a centre of excellence. ELEvaTE will twin EPPL with the Molecular Physics Group at the Open University (OU) in United Kingdom and Nano-Bio-Group at the Institute for Ion Physics and Applied Physics at the University of Innsbruck (UI). The OU is exceptional in results dissemination and the UI combines research with enterprise (e.g. ‘spin out’ company Ionicon, world's leading producer of PTRMS), both are exemplars of ‘widening participation and gender sensitive research’ and are strong in preparing IPR.
R-matrix suites for multielectron attosecond dynamics in atoms and molecules irradiated by arbitrarily polarised light
We will develop new capability within time-dependent R-matrix theory (RMT) for ultra-fast atomic and molecular processes in general ultra-short light fields. This continues the development of atomic and molecular R-matrix codes initiated as part of the UK-RAMP HPC grant and continued under a number of dCSE and eCSE projects, in a collaboration between QUB and the OU. The work proposed here is aimed at: (i) enabling the description of the interaction of arbitrarily polarized light with atoms and molecules; (ii) fully implementing the treatment of molecules in the TD codes. This work will require significant developments to both the RMT and the UKRmol+ suites.
Publications
Book Chapter
Methods for electron–molecule scattering (2022)
A multiple-scattering approach to electron collisions with small molecular clusters (2012)
Journal Article
Interatomic Coulombic electron capture beyond the virtual photon approximation (2024)
Virtual photon exchange vs electron transfer in interparticle Coulombic electron capture (2024)
Laser-Induced Electron Diffraction in Chiral Molecules (2024)
Resonances in electron scattering from H2 around the H(2l) + H−(1s2) dissociation limit (2024)
Resonant Fragmentation of the Water Cation by Electron Impact: a Wave‐Packet Study (2023)
Analysis of RABITT time delays using the stationary multiphoton molecular R -matrix approach (2022)
Positron scattering from pyrazine (2021)
Fano interferences in environment-enabled electron capture (2021)
Evaluation of Recommended Cross Sections for the Simulation of Electron Tracks in Water (2021)
Electron collisions with BeH2 below 20 eV (2020)
Resonances in molecules and molecular clusters (2020)
Electron Collisions with Molecules and Molecular Clusters (2020)
Photoionization of H2 using the molecular R-matrix with time approach (2020)
reskit: a toolkit to determine the poles of an S-matrix (2019)
Shape and core-excited resonances in electron scattering from alanine (2019)
Interatomic Coulombic electron capture from first principles (2018)
Cross sections for electron scattering from thiophene for a broad energy range (2018)
Shape and Core-Excited Resonances in Thiophene (2018)
Electron scattering from molecules and molecular aggregates of biological relevance (2017)
Resonances in low-energy electron scattering from para-benzoquinone (2017)
On the computations of interatomic Coulombic decay widths with R-matrix method (2017)
Absolute cross sections for electronic excitation of pyrimidine by electron impact (2016)
Electron scattering from pyridine (2014)
Resonance formation in low energy electron scattering from uracil (2014)
Recent progress in electron scattering from atoms and molecules (2014)
Electron scattering cross section calculations for polar molecules over a broad energy range (2014)
An investigation into electron scattering from pyrazine at intermediate and high energies (2013)
A joint theoretical and experimental study for elastic electron scattering from 1,4-dioxane (2013)
Shape and core excited resonances in electron collisions with diazines (2012)
Elastic and inelastic cross sections for low-energy electron collisions with pyrimidine (2012)
Electron attachment to molecules in a cluster environment (2012)
UKRmol: a low-energy electron- and positron-molecule scattering suite (2012)
Elastic and inelastic low-energy electron collisions with pyrazine (2011)
Multiple scattering approach to elastic electron collisions with molecular clusters (2009)
Energy deposition model based on electron scattering cross section data from water molecules (2008)
Multiple scattering approach to elastic low-energy electron collisions with the water dimer (2008)
Low and intermediate energy electron collisions with the C−2 molecular anion (2008)
Electron scattering cross sections and stopping powers in H2 (2007)
Electron-scattering cross sections and stopping powers in H2O (2007)
Low-energy electron collisions with methanol (2007)
Low-energy electron collisions with tetrahydrofuran (2006)
Low-energy electron collisions with C2 using the R-matrix method (2006)
Low-energy electron collisions with water: elastic and rotationally inelastic scattering (2004)
Electron-impact rotational excitation of water (2004)
Electron impact dissociative excitation of water within the adiabatic nuclei approximation (2002)
Other
Presentation / Conference
Atomic and Molecular Scattering Applications in an Apache Airavata Science Gateway (2020)