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RAL R3,2.01
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​​​​​I am the lead instrument scientist on the TOSCA neutron spectrometer at the ISIS Neutron and Muon Source. TOSCA is a world leading indirect-geometry inelastic neutron spectrometer optimised for high resolution vibrational spectroscopy in the energy transfer region between -24 and 4000 cm-1.​

​​​My background: I have received a Master of Physics (MPhys) from the University of Zagreb, Croatia, in 1998 and a PhD in Physical Chemistry in 2003 from the University of Bristol, UK. After postdoctoral training at the University of North Carolina – Chapel Hill, US, I have returned to the UK for further postdoctoral studies at the University of Bristol and the University of Oxford. Since 2012 I am employed by the Science and Technology Facilities Council, UKRI.

ORCID: https://orcid.org/0000-0003-3023-8565​

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Research Interests (and Selected Recent Publications)

I am expert in the use of inelastic neutron scattering (INS) for vibrational studies of molecules, their interaction and dynamics. My research is focused on fundamental studies of vibrational dynamics of materials that offer insight into their novel physical phenomena. At the same time it covers a wide breadth of science from chemical and physical sciences, through material sciences, life sciences, and potential medical applications.​

Metal-Organic Frameworks & Guest-Host Interactions

Direct visualisation of supramolecular binding and separation of light hydrocarbons in MFM-300(In), L. Guo, M. Savage, J.H. Carter, X. Han, I. da Silva, P. Manuel, S. Rudić, C.C. Tang, S. Yang, and M. Schroder, Chemistry of Materials 34, 5698 (2022). (doi: 10.1021/acs.chemmater.2c01097)​

Reversible coordinative binding and separation of sulphur dioxide in a robust metal-organic framework with open copper sites, G.L. Smith, J.E. Eyley, X. Han, X. Zhang, J. Li, N.M. Jacques, H.G.W. Godfrey, S.P. Argent, L.J. McCormick, S.J. Teat, Y. Cheng, M.D. Frogley, G. Cinque, S.J. Day, C.C. Tang, T.L. Easun, S. Rudić, A.J. Ramirez-Cuesta, S. Yang, and M. Schröder, Nature Materials 18, 1358 (2019). (doi: 10.1038/s41563-019-0495-0)

Guest-host interactions of nanoconfined anti-cancer drug in metal-organic framework by terahertz dynamics, B.E. Souza, S. Rudić, K. Titov, A.S. Babal, J. Taylor, and J.-C. Tan, Chem. Comm. 55, 3868 (2019). (doi: 10.1039/C8CC10089F)

Detecting molecular rotational dynamics complementing the low-frequency terahertz vibrations in zirconium-based metal-organic framework, M.R. Ryder, B. van de Voorde, B. Civalleri, T.D. Bennett, S. Mukhopadhyay, G. Cinque, F. Fernandez-Alonso, D. de Vos, S. Rudić, and J.C. Tan, Phys. Rev. Lett 118, 255502 (2017). (doi: 10.1103/PhysRevLett.118.255502)

Svemir page graph 12.jpg

Figure 1. Comparison of the experimental (black and green) and theoretical inelastic neutron scattering spectra of MIL-140A metal-organic framework (red: PBE; blue: PBE-D) in the region of 0 – 250 cm-1, measured at 5 K. See ref. M.R. Ryder et al., Phys. Rev. Lett. 118, 255502 (2017).


Hydrogen Bond Dynamics & Drug Molecules

Metallodrug-protein interaction probed by synchrotron terahertz and neutron scattering spectroscopy, L.A.E. Batista de Carvalho, A.P. Mamede, A.L.M. Batista de Carvalho, J. Marques, G. Cinque, S. Rudić, and M.P.M. Marques, Biophysical Journal 120, 1 (2021). (doi: 10.1016/j.bpj.2021.06.012)

Ammonia storage in hydrogen-bonding rich microporous polymers, R.J.S. Lima, D.V. Okhrimenko, S. Rudić, M.T.F. Telling, V. Garcia-Sakai, D. Hwang, G. Barin, J. Eckert, J.-W. Lee, and H.N. Bordallo, ACS Applied Materials & Interfaces 12, 58161 (2020). (doi: 10.1021/acsami.0c18855)

Hydrogen bond dynamics and conformational flexibility in antipsychotics, J.E.M. Pereira, J. Eckert, S. Rudić, D. Yu, R. Mole, N. Tsapatsaris, and H.N. Bordallo, Phys. Chem. Chem. Phys. 21, 15463 (2019). (doi: 10.1039/C9CP02456E)

Hydrogen bond dynamics of cellulose through inelastic neutron scattering spectroscopy, C. Araujo, C. Freire, M.M. Nolasco, P.J.A. Ribeiro-Claro, S. Rudić, A. Silvestre, and P.D. Vaz, Biomacromolecules 19, 1305 (2018). (doi: 10.1021/acs.biomac.8b00110)


Quantitative production of butenes from biomass-derived g-valerolactone catalysed by hetero-atomic MFI zeolite, L. Lin, A.M. Sheveleva, I. da Silva, C.M.A. Parlett, Z. Tang, Y. Liu, M. Fan, X. Han, J.H. Carter, F. Tuna, E.J.L. McInnes, Y. Cheng, L.L. Daemen, S. Rudić, A. J. Ramirez-Cuesta, C.C. Tang, and S. Yang, Nature Materials 19, 86 (2020). (doi: 10.1038/s41563-019-0562-6)

Inelastic neutron scattering investigation of MgCl2 nanoparticle-based Ziegler-Natta catalysts for olefin polymerization, M. D'Amore, A. Piovano, E. Vottero, A. Piovano, S. Rudić, A. Erba, E. Groppo, and B. Civalleri, ACS Applied Nano Materials 3, 11118 (2020). (doi: 10.1021/acsanm.0c02296)

Volatile hydrogen intermediates of CO2 methanation by inelastic neutron scattering, J. Terreni, O. Sambalova, A. Borgschulte, S. Rudić, S.F. Parker, and A.J. Ramirez-Cuesta, Catalysts 10, 433 (2020). (doi: 10.3390/catal10040433)

Energetic Materials

Predicting the impact sensitivity of a polymorphic high explosive: the curious case of FOX-7, A.A.L. Michalchuk, S. Rudić, C.R. Pulham, and C.A. Morrison, ChemComm 57, 11213 (2021). (doi: 10.1039/D1CC03906G)

Vibrationally induced metalisation of the energetic-azide, α-NaN3, A.A.L. Michalchuk, S. Rudić, C.R. Pulham, and C.A. Morrison, Phys. Chem. Chem. Phys. 20, 29061 (2018). (doi: 10.1039/C8CP06161K)

Carbon, Cellulose, Ice

Effect of pore geometry on ultra-densified hydrogen in microporous carbons, M. Tian, M.J. Lennox, A.J. O'Malley, A.J. Porter, B. Kruner, S. Rudić, T.J. Mays, T. Düren, V. Presser, L.R. Terry, S. Rols, Y. Fang, Z. Dong, S. Rochat, and V.P. Ting, Carbon 173, 968 (2021). (doi: 10.1016/j.carbon.2020.11.063)

Understanding the structure and dynamics of nanocellulose-based composites with neutral and ionic poly(methacrylate) derivatives using inelastic neutron scattering, C. Vilela, M.M. Nolasco, C.S.R. Freire, C. Araujo, S. Rudić, A.J.D. Silvestre, P.D. Vaz, and P.J.A. Ribeiro-Claro, Molecules 25, 1689 (2020). (doi: 10.3390/molecules25071689)

Density of phonon states in cubic ice Ic, L. del Rosso, M. Celli, D. Colognesi, S. Rudić, N.J. English, and L. Ulivi, J. Phys. Chem. C 125, 23533 (2021). (doi: 10.1021/acs.jpcc.1c07647)

Neutron Moderating Materials

Discovery of neutron-moderating materials at ISIS Neutron and Muon Source, G. Skoro, G. Romanelli, S. Rudić, S. Lilley, and F. Fernandez-Alonso, Eur. Phys. J. Web of Conferences 239, 17008 (2020). (doi: 10.1051/epjconf/202023917008)

Robust measurement of para-ortho H2 ratios to characterise the ISIS hydrogen moderators, G. Romanelli, S. Rudić, M. Krzystyniak, F. Fernandez-Alonso, D. Fornalski, M. Kibble, C. Goodway, J. Bones, M. Probert, and G. Skoro, Journal of Physics: Conference Series 1021, 012055 (2018). (doi: 10.1088/1742-6596/1021/1/012055)

Instrument Developments

  • TOSCA Primary Spectrometer Upgrade

The neutron guide upgrade of the TOSCA spectrometer, R.S. Pinna, S. Rudić, S.F. Parker, J. Armstrong, M. Zanetti, G.P. Skoro, S.P. Waller, D. Zacek, C.A. Smith, M.J. Capstick, D.J. McPhail, D.E. Pooley, G.D. Howells, G. Gorini, and F. Fernandez-Alonso, Nuclear Ins. and Methods in Physics Research A 896, 68 (2018). (doi: 10.1016/j.nima.2018.04.009)

Svemir page schematic.jpg

Figure 2. Schematic representation of the side view of the TOSCA neutron guide as installed on the beamline. The guide sections are numbered in which they appear along the flightpath. The starting position of each section, in relation to the moderator centre, as well as its length are provided (in mm units). Aluminium windows (W) are indicated by the orange vertical lines. See ref. R.S. Pinna et al., Nuclear Inst. And Methods in Physics Research, A 896, 68 (2018).

Detailed characterisation of the incident neutron beam on the TOSCA spectrometer, R.S. Pinna, S. Rudić, M.J. Capstick, D.J. McPhail, D.E. Pooley, G.D. Howells, G. Gorini, and F. Fernandez-Alonso, Nuclear Ins. and Methods in Physics Research A 870, 79 (2017). (doi: 10.1016/j.nima.2017.07.018)

Monte Carlo simulations of the TOSCA spectrometer: assessment of current performance and future upgrade, R.S. Pinna, S. Rudić, S.F. Parker, G. Gorini, and F. Fernandez-Alonso, Eur. Phys. J. Web of Conferences 83, 03103 (2015). (doi: 10.1051/epjconf/20158303013)

  • TOSCA Secondary Spectrometer Upgrade

Crystal analysers for indirect-geometry broadband neutron spectrometers: adding reality to idealised design, M. Zanetti, F. Masi, S. Rudić, J. Armstrong, S.F. Parker, F. Fernandez-Alonso, and G. Gorini, Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques 14, S242 (2020). (doi: 10.1134/S1027451020070526)

Neutronic developments on TOSCA and VESPA: progress to date, M. Zanetti, S. Bellissima, L. del Rosso, F. Masi, M. Chowdhury, A. De Bonis, L. Di Fresco, C. Scatigno, J. Armstrong, S. Rudić, S. Parker, M. Hartl, D. Colognesi, R. Senesi, C. Andreani, G. Gorini, and F. Fernandez-Alonso, Physica B 562, 107 (2019). (doi: 10.1016/j.physb.2018.12.034)

Monte Carlo simulations for the TOSCA secondary spectrometer upgrade, R.S. Pinna, S. Rudic, M. Zanetti, D. Zacek, S.F. Parker, G. Gorini, and F. Fernandez-Alonso, RAL Technical Reports RAL-TR-2017-013, STFC (2017). (http://purl.org/net/epubs/work/35959990)

Selected Scientific Highlights​

Inelastic neutron scattering reveals the extent of active dissolution from Lucideon's iCRT platform technology, https://www.isis.stfc.ac.uk/Pages/SH22_iCRT.aspx

What makes an explosive go bang? https://www.isis.stfc.ac.uk/Pages/SH21_Explosives.aspx

Low frequency vibrations expose the interactions of anti-cancer drugs confined in the pores of a metal organic framework, https://www.isis.stfc.ac.uk/Pages/Low-frequency-vibrations-to-study-drugs-in-MOFs.aspx

Breaking the limit of breaking down lignin, https://www.isis.stfc.ac.uk/Pages/Breaking-down-Lignin.aspx


Past & Selected Research Highlights

Carbohydrates and Their Hydrated Complexes (with Prof J.P. Simons FRS)

Protonated sugars: vibrational spectroscopy and conformational structure of protonated O-methyl α-D-galactopyranoside, S. Rudić, H.-b. Xie, R.B. Gerber, and J.P. Simons, Molecular Physics 110, 1609 (2012). (doi: 10.1080/00268976.2012.660206)

Carbohydrate hydration: heavy water complexes of α and β anomers of glucose, galactose, fucose and xylose, N. Mayorkas, S. Rudić, E.J. Cocinero, B.G. Davis, and J.P. Simons, Phys. Chem. Chem. Phys. 13, 18671 (2011). (doi: 10.1039/C1CP22348H)

Optical Properties of Aerosol Particles (with Prof J.P. Reid and Prof A.J. Orr-Ewing FRS)

Measurements of the wavelength dependent extinction of aerosols by cavity ringdown spectroscopy, R.E.H. Miles, S. Rudić, A.J. Orr-Ewing, and J.P. Reid, Phys. Chem. Chem. Phys. 12, 3914 (2010). (doi: 10.1039/B923758E)

Optical properties of micrometer size water droplets studied by cavity ringdown spectroscopy, S. Rudić, R.E.H. Miles, A.J. Orr-Ewing, and J.P. Reid, Appl. Opt. 46, 6142 (2007). (doi: 10.1364/AO.46.006142)

Helium Nanodroplets & Weakly Bound Radical Molecule Species (​with Prof R.E. Miller FRS)

Study of the CH3---H2O radical complex stabilized in helium nanodroplets, S. Rudić, J.M. Merritt, and R.E. Miller, Phys. Chem.  Chem. Phys. 11, 5345 (2009). (doi: 10.1039/B817484A)

Infrared laser spectroscopy of the CH3---HCN radical complex stabilized in helium nanodroplets, S. Rudić, J.M. Merritt, and R.E. Miller, J. Chem. Phys. 124, 104305 (2006). (doi: 10.1063/1.2170087)​

Reaction Dynamics (with Prof A.J. Orr-Ewing FRS)

On-the-fly ab initio trajectory calculations of the dynamics of Cl atom reactions with methane, ethane and methanol, S. Rudić, C. Murray, J.N. Harvey, and A.J. Orr-Ewing, J. Chem. Phys. 120, 186 (2004). (doi: 10.1063/1.1629670)​​​​​


Figure 3. Energies of the stationary points along the reaction coordinates for the reactions of Cl atoms with CH4, C2H6 and CH3OH, calculated at the G2//MP2/6-311G(d,p) level of theory.  The inset shows the optimized geometry of the Cl-H-CH2OH transition state, calculated at the MP2/6-311G(d,p) level of theory. The vectors of the vibrational mode with imaginary frequency are shown, and bond lengths and angles are given in Å and degrees, respectively. See ref. S. Rudic, PhD Thesis, School of Chemistry, University of Bristol, Bristol, UK (2003).

The dynamics of formation of HCl products from the reaction of Cl(2P) atoms with methanol, ethanol and dimethyl ether, S. Rudić, C. Murray, D. Ascenzi, H. Anderson, J.N. Harvey, and A.J. Orr-Ewing, J. Chem. Phys. 117, 5692 (2002). (doi: 10.1063/1.1502646)

​Cavity Ringdown Spectroscopy (with Dr S. Milošević)

​Nonlinear effects in pulsed cavity ringdown spectroscopy of lithium vapour, I. Labazan, S. Rudić, and S. Milošević, Chem. Phys. Lett. 320, 613 (2000). (doi: 10.1016/S0009-2614(00)00286-4)