Publications

Our listing on Edinburgh Research Explorer contains clickable links and preprints of most of the papers.

You can also track our publications and citations on Google Scholar (this is often most up-to-date).


Books edited 

A Kirrander and R S Minns

Faraday Discussion 194 1-840 (2016)

Ultrafast Imaging of Photochemical Dynamics’

Published by the Royal Society of Chemistry

ISBN 978-1-78262-479-0

 

Editorial: A Kirrander and R S Minns

Faraday Discussussion 194 11-13 (2016)

DOI: 10.1039/c6fd90074g

 

Highlight: A Kirrander and R S Minns

Chem. Comm. 52, 13631-13636 (2016)

DOI: 10.1039/c6cc90504h

 


Articles 


We have recently published papers in Nature Chemistry, Journal of Physical Chemistry A, and Journal of Chemical Theory and Computations - the references will included here soon, but in the meantime please check the Google Scholar link above. Thanks! Adam


M. Simmermacher, N. E. Henriksen, K. B. Møller, A. Moreno Carrascosa and A. Kirrander

Physical Review Letters, 122 073003 (2019)

Electronic coherence in ultrafast x-ray scattering from molecular wavepackets


D. Bellshaw, R. S. Minns and A. Kirrander

Phys. Chem. Chem. Phys.  (will appear in print in 2019 - special issue)

Correspondence between electronic structure calculations and simulations: nonadiabatic dynamics in CS2

DOI: 10.1039/C8CP05693E (accepted on 29 Nov 2018)

 

H. Yong, N. Zotev, B. Stankus, J. M. Ruddock, D. Bellshaw, S. Boutet, T. J. Lane, M. Liang, S.  

Carbajo, J. S. Robinson, W. Du, N. Goff, Y. Chang, J. E. Koglin, M. D. J. Waters, T. I. Sølling, M. P. Minitti, A. Kirrander, and P. M. Weber

J. Phys. Chem. Lett. 9 6556–6562 (2018)

Determining Orientations of Optical Transition Dipole Moments Using Ultrafast X-ray Scattering

DOI: 10.1021/acs.jpclett.8b02773

 

Kirrander, Ch Jungen, R J Donovan, and K P Lawley

Faraday Discuss. 212, 175-190 (2018)

Extremely long range vibrational states in H2

DOI: 10.1039/C8FD00096D

 

M. Tudorovskaya, R. S. Minns and A. Kirrander

Phys. Chem. Chem. Phys. 20, 17714 (2018) 

Effects of probe energy and competing pathways on time-resolved photoelectron spectroscopy: the ring-opening of 1,3-cyclohexadiene

DOI: 10.1039/C8CP02397B

 

B. Stankus, N. Zotev, A. Kirrander, and P. Weber

J. Chem. Phys. 148, 194306 (2018)

“Ultrafast photodissociation dynamics of 1,4-diiodobenzene”

DOI: 10.1063/1.5031787


A. D. Smith, E. M. Warne, D. Bellshaw, D. A. Horke, M. Tudorovskaya, E. Springate, A. J. H. Jones, C. Cacho, R. T. Chapman, A. Kirrander, and R. S. Minns

Phys. Rev. Lett. 120, 183003 (2018) 

Mapping the Complete Reaction Path of a Complex Photochemical Reaction

DOI: 10.1103/PhysRevLett.120.183003 


A Kirrander and P M Weber, Applied Sciences 7 534 (2017)

Fundamental limits on spatial resolution in ultrafast X-ray diffraction

DOI: 10.3390/app7060534


A Moreno Carrascosa and A Kirrander, Phys. Chem. Chem. Phys. 19 19545-19553  (2017)

Inelastic ab initio scattering

DOI: 10.1039/C7CP02054F


 

M Stefanou, K Saita, D V Shalashilin, A Kirrander, Chem. Phys. Lett. 683 300-305 (2017)

Comparison of ultrafast electron and X-ray diffraction - A computational study”

DOI: 10.1016/​j.​cplett.​2017.03.​007

 

D Bellshaw, D A Horke, A D Smith, H M Watts, E Jager, E Springate, O Alexander, C Cacho, R T Chapman, A Kirrander and R S Minns, Chem. Phys. Lett. 683 383-388 (2017)

Ab-Initio Surface Hopping and Multiphoton Ionisation Study of Photodissociation Dynamics of CS2
DOI: 10.1016/j.cplett.2017.02.058


A Moreno Carrascosa, T Northey, A Kirrander, Phys. Chem. Chem. Phys. 19 7853 - 7863 (2017)

 “Imaging rotations and vibrations in polyatomic molecules with X-ray scattering

 DOI: 10.1039/C6CP06793J

 

T Northey, A Moreno Carrascosa, S Schäfer, A Kirrander, J. Chem. Phys. 145 154304 (2016)

 “Elastic X-ray Scattering from State-Selected Molecules

DOI: 10.1063/1.4962256

 

B Stankus, J M Budarz, A Kirrander, D Rogers, J Robinson, T J Lane, D Ratner, J Hastings, M P Minitti, P M Weber, Faraday Discussussion 194 525-536 (2016)

Femtosecond Photodissociation Dynamics of 1,4-Diiodobenzene by Gas-Phase X-Ray Scattering and Photoelectron Spectroscopy

DOI: 10.1039/C6FD00135A

 

A Kirrander, K Saita, D Shalashilin, J. Chem. Theory Comput. 12 957−967 (2016)

Ultrafast X-ray Scattering from Molecules

DOI: 10.1021/acs.jctc.5b01042

           

J M Budarz, M P Minitti, D V Cofer-Shabica, B Stankus, A Kirrander, J B Hastings, P M Weber

J. Phys. B, 49, 034001 (2016)

Observation of femtosecond molecular dynamics via pump–probe gas phase x-ray scattering

DOI: 10.1088/0953-4075/49/3/034001


A R Bainbridge, J Harrington, A Kirrander, C Cacho, E Springate, W A Bryan, R S Minns

New J. Phys. 17 103013 (2015)

“VUV Excitation of a Vibrational Wavepacket in D2 Measured Through Strong-Field Dissociative Ionisation"

DOI:10.1088/1367-2630/17/10/103013


C Pemberton, Y Zhang, K Saita, A Kirrander, P M Weber, J. Phys. Chem. A 119 8832-8845 (2015)

"From the (1B) Spectroscopic State to the Photochemical Product of the Ultrafast Ring-Opening of 1,3-Cyclohexadiene: A Spectral Observation of the Complete Reaction Path"

DOI: 10.1021/acs.jpca.5b05672         

 

M P Minitti, J Budarz, A Kirrander, J Robinson, D Ratner, T J Lane, D Zhu, J M Glownia, M Kozina, H T Lemke, M Sikorski, Y Feng, S Nelson, K Saita, B Stankus, T Northey, J B Hastings, and P M Weber

Phys. Rev. Lett. 114, 255501 (2015)

Imaging molecular motion: Femtosecond x-ray scattering of an electrocyclic chemical reaction”

DOI: 10.1103/PhysRevLett.114.255501



T Northey, N Zotev, A Kirrander

J. Chem. Theory and Computation 10 (11) 4911–4920 (2014)

"Ab initio diffraction from molecules"

 DOI: 10.1021/ct500096r

 

H Suominen and A Kirrander, Phys. Rev. Lett. 113, 189302 (2014) “Reply to Comment”

 

M P Minitti, J Budarz, A Kirrander, J Robinson, D Ratner, T Northey, J B Hastings, P M Weber

 Faraday Discussion 171 81-91 (2014)

"Towards Femtosecond Chemical Dynamics: Imaging Chemistry in Space and Time”

DOI: 10.1039/C4FD00030G

 

H Suominen and A Kirrander, Phys. Rev. Lett. 112 043002 (2014)

"How to observe coherent electron dynamics directly"

 DOI: 10.1103/PhysRevLett.112.043002


 J-M Lecomte, A Kirrander, C Jungen, J. Chem. Phys. 139, 164111 (2013)

"Time-dependent resonant scattering – an analytical approach"

http://dx.doi.org/10.1063/1.4825335


 

A Kirrander, S Rittenhouse, M Ascoli, E E Eyler, P L Gould, H R Sadeghpour

Phys. Rev. A 87 031402 (2013)

“Approach to form long-range ion-pair molecules in an ultracold Rb gas”

 DOI: 10.1103/PhysRevA.87.031402

 

Kirrander, J. Chem. Phys. 137 154310 (2012)

“X-ray diffraction assisted spectroscopy of Rydberg states”

 DOI: http://dx.doi.org/10.1063/1.4757913



A Kirrander and C Jungen, Phys. Rev. A 84 052512 (2011)

 “Molecular ion pair states in ungerade H2

DOI: 10.1103/PhysRevA.84.052512

 

A Kirrander and D V Shalashilin, Phys. Rev. A 84 033406 (2011)

“Quantum dynamics with fermion coupled coherent states: Theory and application to electron dynamics in laser fields”

DOI: 10.1103/PhysRevA.84.033406

 

Kirrander, J. Chem. Phys. 133 121103 (2010)

“Communication: Heavy Rydberg states: The H+H- system”

DOI:10.1063/1.3492371


A Kirrander, C Jungen, H H Fielding, Phys. Chem. Chem. Phys. 12 8948-8952 (2010)

“Control of ionization and dissociation in H2

 DOI: 10.1039/c002517h

·       Featured in Virtual Journal of Ultrafast Science 9(11), Sep 2010 www.vjultrafast.org.

 

 A Kirrander, H H Fielding, C Jungen, J. Chem. Phys. 132 024313 (2010)

“Optical phase and the ionization-dissociation dynamics of excited H2

 DOI:10.1063/1.3285710

·       Featured in Virtual Journal of Ultrafast Science 9(2), Feb 2010 www.vjultrafast.org.

 

 D V Shalashilin, M S Child, A Kirrander, Chem. Phys. 347 257 (2008)

“Mechanism of strong-field double ionization from simulations with Coupled Coherent States”

DOI:10.1016/j.chemphys.2007.11.006

 

A Kirrander, C Jungen, H H Fielding, J. Phys. B. 41 074022 (2008)

“Localization of electronic wave packets in H2” 

DOI:10.1088/0953-4075/41/7/074022

 

A Kirrander, H H Fielding, C Jungen, J. Chem. Phys. 127 164301 (2007)

“Excitation, dynamics and control of rotationally autoionizing Rydberg states of H2

DOI: 10.1063/1.2798764

·       Featured in Virtual Journal of Ultrafast Science 6(11), Nov 2007 www.vjultrafast.org.

 

A Kirrander and H H Fielding, J. Phys. B. 40 897-908 (2007)

“Coherent control in the continuum: autoionization of Xe”

DOI:10.1088/0953-4075/40/5/006

 

A Kirrander, M S Child, A Stolyarov, Phys. Chem. Chem. Phys. 8 247 (2006)

“Ab initio and quantum defect calculations for the Rydberg states of ArH”

DOI: 10.1039/b511864f

 

R Neutze, R Wouts, S Techert, J Davidsson, M Kocsis, A Kirrander, F Schotte, M Wulff

Phys. Rev. Lett. 87 195508 (2001)

“Visualizing Photochemical Dynamics in Solution through Picosecond X-Ray Scattering”

DOI: 10.1103/PhysRevLett.87.195508

·       Featured in Highlights of the ESRF 2000 15-16 (2000).

 

T Fängstrom, A Kirrander, L Eriksson, S Lunell, J. Chem. Soc. Far. Trans. 94, 777-782 (1998)

“The reaction between aluminium and dimethyl ether: density functional theory and EPR results”        

DOI: 10.1039/A706667H

 



Journal and Conference papers


Kirrander et al., Faraday Discussussion 212 383-397 (2018) 

Molecules in confinement in liquid solvents: general discussion

DOI: 10.1039/C8FD90051E

 

Kirrander et al., Faraday Discussussion 212 281-306 (2018) 

Quantum dynamics of isolated molecules: general discussion

DOI: 10.1039/C8FD90052C


T Wolf, J Yang, D Sanchez, J P F Nunes, R M Parrish, X Shen, M Centurion, R Coffee, J P Cryan, M Gühr, K Hegazy, A Kirrander, R K Li, J Ruddock, T Vecchione, S P Weathersby, P M Weber, K Wilkin, H Yong, Q Zheng, T J Martinez, X Wang, M P Minitti

Proc. SPIE 10753, Ultrafast Nonlinear Imaging and Spectroscopy VI, 107530T (2018) ‡

Imaging the ultrafast photoinduced ring opening of 1,3-cyclohexadiene with MeV ultrafast electron diffraction” [2 pages + video]

DOI: 10.1117/12.2322176


 B Stankus, N Zotev, D Rogers, Y Gao, A Kirrander and P M Weber

Bull. Am. Phys. Soc. R03.00008 (2018)

Photodissociation dynamics of organic iodides studied via ultrafast photoelectron spectroscopy”

 

A D Smith, E Warne, D A Horke, D Bellshaw, C Cacho, A Jones, E Springate, A Kirrander, R. T Chapman and R S Minns

Eur. Conf. Lasers and Electro-Optics, CF_P_11 (2017)

Measuring a complete reaction coordinate: Windowless observation of the photodissociation dynamics of CS2


A Kirrander and R S Minns (Editorial)

Faraday Discussion 194 11-13 (2016)

DOI: 10.1039/c6fd90074g

 

A Kirrander and R S Minns

Chem. Comm. 52, 13631-13636 (2016)

Highlights from Faraday Discussion 194: Ultrafast Imaging of Photochemical Dynamics, Edinburgh, 2016

DOI: 10.1039/c6cc90504h

 

A Kirrander, Faraday Discussion 194 583-620 (2016) DOI: 10.1039/c6fd90072k

Structural dynamics: general discussion”

 

 A Kirrander, Faraday Discussion 194 427-462 (2016) DOI:  10.1039/c6fd90071b

 “Attosecond processes and X-ray spectroscopy: general discussion

 

 A Kirrander, Faraday Discussion 194 209–257 (2016) DOI: 10.1039/c6fd90070d

 “Electronic and non-adiabatic dynamics: general discussion

 

J M Budarz, M P Minitti, A Kirrander, J B Hastings and P M Weber

Bull. Am. Phys. Soc. 60(1) B27.00003 (2015)

Spatiotemporal Imaging of Chemical Reactions: Making Molecular Movies with Femtosecond X-ray Scattering


 A Kirrander, Faraday Discussion 171, 145-168 (2014) DOI: 10.1039/c4fd90014f

Chemical reaction dynamics I and electron dynamics in molecules: general discussion

 

A Kirrander, Faraday Discussion 163 393-432 (2013) DOI:10.1039/C3FD90019C

Photo-initiated Molecular Quantum Dynamics: General Discussion

 

 A Kirrander, Faraday Discussion 163 513-543 (2013) DOI:10.1039/C3FD90020G 

Photo-initiated Molecular Quantum Dynamics: General Discussion

 

 Y Wu, B Augstein, A Kirrander, D V Shalashilin, C Faria

Research in Optical Sciences, JT2A.53 (2012)

 “Coupled-coherent state approach for high-order harmonic generation

 

 A Kirrander and H R Sadeghpour, Bull. Am. Phys. Soc. 57 M6.00007 (2012)

“Theoretical Dynamics of Heavy Rydberg States in Rb2

 

 A Kirrander, Bull. Am. Phys. Soc. 57 D1.00037 (2012)

Quantum dynamics in strong fields with Fermion Coupled Coherent States”


R Neutze, R Wouts, S Techert, A Kirrander, J Davidson, M Kocsis, F Schotte, M Wulff

Highlights of the ESRF 2000 15-16 (2000)

Picosecond structures of photosensitive molecules using pulsed synchrotron radiation"