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Adam Kirrander, DPhil - Publications

Affiliations: 
2011-2012 ITAMP Harvard-Smithsonian Center for Astrophysics, Cambridge, MA, United States 
 2012-2022 School of Chemistry University of Edinburgh, Edinburgh, Scotland, United Kingdom 
 2022- Physical and Theoretical Chemistry Laboratory University of Oxford, Oxford, United Kingdom 
Area:
ultrafast imaging, chemical physics, quantum dynamics
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64 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Ziems KM, Simmermacher M, Gräfe S, Kirrander A. The contribution of Compton ionization to ultrafast x-ray scattering. The Journal of Chemical Physics. 159. PMID 37493128 DOI: 10.1063/5.0156363  0.833
2023 Bertram L, Weber PM, Kirrander A. Mapping the photochemistry of cyclopentadiene: from theory to ultrafast X-ray scattering. Faraday Discussions. PMID 37132432 DOI: 10.1039/d2fd00176d  0.471
2023 Acheson K, Kirrander A. Robust Inversion of Time-Resolved Data via Forward-Optimization in a Trajectory Basis. Journal of Chemical Theory and Computation. PMID 37129988 DOI: 10.1021/acs.jctc.2c01113  0.32
2022 Gabalski I, Sere M, Acheson K, Allum F, Boutet S, Dixit G, Forbes R, Glownia JM, Goff N, Hegazy K, Howard AJ, Liang M, Minitti MP, Minns RS, Natan A, ... ... Kirrander A, et al. Transient vibration and product formation of photoexcited CS measured by time-resolved x-ray scattering. The Journal of Chemical Physics. 157: 164305. PMID 36319419 DOI: 10.1063/5.0113079  0.359
2022 Coe JP, Moreno Carrascosa A, Simmermacher M, Kirrander A, Paterson MJ. Efficient Computation of Two-Electron Reduced Density Matrices via Selected Configuration Interaction. Journal of Chemical Theory and Computation. 18: 6690-6699. PMID 36198067 DOI: 10.1021/acs.jctc.2c00738  0.778
2022 Moreno Carrascosa A, Coe JP, Simmermacher M, Paterson MJ, Kirrander A. Towards high-resolution X-ray scattering as a probe of electron correlation. Physical Chemistry Chemical Physics : Pccp. 24: 24542-24552. PMID 36193799 DOI: 10.1039/d2cp02933b  0.827
2022 Razmus WO, Acheson K, Bucksbaum P, Centurion M, Champenois E, Gabalski I, Hoffman MC, Howard A, Lin MF, Liu Y, Nunes P, Saha S, Shen X, Ware M, Warne EM, ... ... Kirrander A, et al. Multichannel photodissociation dynamics in CS studied by ultrafast electron diffraction. Physical Chemistry Chemical Physics : Pccp. PMID 35707953 DOI: 10.1039/d2cp01268e  0.445
2021 Allum F, Amini K, Ashfold M, Bansal D, Berger RJF, Centurion M, Dixit G, Durham D, Fasshauer E, Figueira Nunes JP, Fischer I, Grell G, Ivanov M, Kirrander A, Kornilov O, et al. Time-resolved diffraction: general discussion. Faraday Discussions. PMID 33982708 DOI: 10.1039/d1fd90023d  0.757
2021 Yong H, Xu X, Ruddock JM, Stankus B, Carrascosa AM, Zotev N, Bellshaw D, Du W, Goff N, Chang Y, Boutet S, Carbajo S, Koglin JE, Liang M, Robinson JS, ... Kirrander A, et al. Ultrafast X-ray scattering offers a structural view of excited-state charge transfer. Proceedings of the National Academy of Sciences of the United States of America. 118. PMID 33947814 DOI: 10.1073/pnas.2021714118  0.762
2021 Moreno Carrascosa A, Yang M, Yong H, Ma L, Kirrander A, Weber PM, Lopata K. Mapping static core-holes and ring-currents with X-ray scattering. Faraday Discussions. PMID 33605956 DOI: 10.1039/d0fd00124d  0.464
2021 Yong H, Moreno Carrascosa A, Ma L, Stankus B, Minitti MP, Kirrander A, Weber PM. Determination of excited state molecular structures from time-resolved gas-phase X-ray scattering. Faraday Discussions. PMID 33595043 DOI: 10.1039/d0fd00118j  0.473
2020 Yong H, Zotev N, Ruddock JM, Stankus B, Simmermacher M, Carrascosa AM, Du W, Goff N, Chang Y, Bellshaw D, Liang M, Carbajo S, Koglin JE, Robinson JS, Boutet S, ... ... Kirrander A, et al. Observation of the molecular response to light upon photoexcitation. Nature Communications. 11: 2157. PMID 32358535 DOI: 10.1038/S41467-020-15680-4  0.782
2020 Zotev N, Moreno Carrascosa A, Simmermacher M, Kirrander A. Excited Electronic States in Total Isotropic Scattering from Molecules. Journal of Chemical Theory and Computation. PMID 32142278 DOI: 10.1021/Acs.Jctc.9B00670  0.835
2019 Simmermacher M, Moreno Carrascosa A, E Henriksen N, B Møller K, Kirrander A. Theory of ultrafast x-ray scattering by molecules in the gas phase. The Journal of Chemical Physics. 151: 174302. PMID 31703488 DOI: 10.1063/1.5110040  0.833
2019 Ruddock JM, Yong H, Stankus B, Du W, Goff N, Chang Y, Odate A, Carrascosa AM, Bellshaw D, Zotev N, Liang M, Carbajo S, Koglin J, Robinson JS, Boutet S, ... Kirrander A, et al. A deep UV trigger for ground-state ring-opening dynamics of 1,3-cyclohexadiene. Science Advances. 5: eaax6625. PMID 31523713 DOI: 10.1126/Sciadv.Aax6625  0.793
2019 Yong H, Ruddock JM, Stankus B, Ma L, Du W, Goff N, Chang Y, Zotev N, Bellshaw D, Boutet S, Carbajo S, Koglin JE, Liang M, Robinson JS, Kirrander A, et al. Scattering off molecules far from equilibrium. The Journal of Chemical Physics. 151: 084301. PMID 31470697 DOI: 10.1063/1.5111979  0.833
2019 Stankus B, Yong H, Zotev N, Ruddock JM, Bellshaw D, Lane TJ, Liang M, Boutet S, Carbajo S, Robinson JS, Du W, Goff N, Chang Y, Koglin JE, Minitti MP, ... Kirrander A, et al. Ultrafast X-ray scattering reveals vibrational coherence following Rydberg excitation. Nature Chemistry. PMID 31285542 DOI: 10.1038/S41557-019-0291-0  0.844
2019 Warne EM, Downes-Ward B, Woodhouse J, Parkes MA, Bellshaw D, Springate E, Majchrzak P, Zhang Y, Karras G, Wyatt AS, Chapman RT, Kirrander A, Minns RS. Photodissociation dynamics of CHI probed via multiphoton ionisation photoelectron spectroscopy. Physical Chemistry Chemical Physics : Pccp. PMID 31094379 DOI: 10.1039/C9Cp01477B  0.799
2019 Wolf TJA, Sanchez DM, Yang J, Parrish RM, Nunes JPF, Centurion M, Coffee R, Cryan JP, Gühr M, Hegazy K, Kirrander A, Li RK, Ruddock J, Shen X, Vecchione T, et al. The photochemical ring-opening of 1,3-cyclohexadiene imaged by ultrafast electron diffraction. Nature Chemistry. PMID 30988415 DOI: 10.1038/S41557-019-0252-7  0.404
2019 Northey T, Kirrander A. Ab-Initio Fragment Method for Calculating Molecular X-ray Diffraction. The Journal of Physical Chemistry. A. PMID 30892904 DOI: 10.1021/Acs.Jpca.9B00621  0.807
2019 Moreno Carrascosa A, Yong H, Crittenden DL, Weber PM, Kirrander A. Ab-initio calculation of total x-ray scattering from molecules. Journal of Chemical Theory and Computation. PMID 30875212 DOI: 10.1021/Acs.Jctc.9B00056  0.542
2019 Ruddock JM, Zotev N, Stankus B, Yong H, Bellshaw D, Boutet S, Lane TJ, Liang M, Carbajo S, Du W, Kirrander A, Minitti MP, Weber PM. Simplicity beneath Complexity: Counting Molecular Electrons Reveals Transients and Kinetics of Photodissociation Reactions. Angewandte Chemie (International Ed. in English). PMID 30866169 DOI: 10.1002/Anie.201902228  0.815
2019 Simmermacher M, Henriksen NE, Møller KB, Moreno Carrascosa A, Kirrander A. Electronic Coherence in Ultrafast X-Ray Scattering from Molecular Wave Packets. Physical Review Letters. 122: 073003. PMID 30848654 DOI: 10.1103/Physrevlett.122.073003  0.832
2019 Wolf TJA, Yang J, Sanchez DM, Nunes JPF, Parrish RM, Shen X, Centurion M, Coffee R, Gyan JP, Gühr M, Kareem H, Kirrander A, Li R, Ruddock J, Veccione T, et al. Imaging the ring opening reaction of 1,3-cyclohexadiene with MeV ultrafast electron diffraction Epj Web of Conferences. 205: 07006. DOI: 10.1051/epjconf/201920507006  0.326
2018 Bellshaw D, Minns RS, Kirrander A. Correspondence between electronic structure calculations and simulations: nonadiabatic dynamics in CS. Physical Chemistry Chemical Physics : Pccp. PMID 30540304 DOI: 10.1039/C8Cp05693E  0.82
2018 Babikov D, Benoit D, Bowman J, Burd T, Clary D, Donovan R, Fischer I, Gianturco F, Hochlaf M, Kar S, Kirrander A, Leone S, Malcomson T, Manthe U, McCoy AB, et al. Quantum dynamics of isolated molecules: general discussion. Faraday Discussions. PMID 30511069 DOI: 10.1039/C8Fd90052C  0.306
2018 Yong H, Zotev N, Stankus B, Ruddock JM, Bellshaw D, Boutet S, Lane TJ, Liang M, Carbajo S, Robinson JS, Du W, Goff N, Chang Y, Koglin JE, Waters MDJ, ... ... Kirrander A, et al. Determining Orientations of Optical Transition Dipole Moments using Ultrafast X-Ray Scattering. The Journal of Physical Chemistry Letters. PMID 30380873 DOI: 10.1021/Acs.Jpclett.8B02773  0.837
2018 Kirrander A, Jungen C, Donovan RJ, Lawley KP. Heavy Rydberg states: large amplitude vibrations. Faraday Discussions. PMID 30318538 DOI: 10.1039/C8Fd00096D  0.628
2018 Stankus B, Zotev N, Rogers DM, Gao Y, Odate A, Kirrander A, Weber PM. Ultrafast photodissociation dynamics of 1,4-diiodobenzene. The Journal of Chemical Physics. 148: 194306. PMID 30307219 DOI: 10.1063/1.5031787  0.821
2018 Tudorovskaya M, Minns RS, Kirrander A. Effects of probe energy and competing pathways on time-resolved photoelectron spectroscopy: the ring-opening of 1,3-cyclohexadiene. Physical Chemistry Chemical Physics : Pccp. PMID 29876567 DOI: 10.1039/C8Cp02397B  0.804
2018 Smith AD, Warne EM, Bellshaw D, Horke DA, Tudorovskya M, Springate E, Jones AJH, Cacho C, Chapman RT, Kirrander A, Minns RS. Mapping the Complete Reaction Path of a Complex Photochemical Reaction. Physical Review Letters. 120: 183003. PMID 29775354 DOI: 10.1103/Physrevlett.120.183003  0.81
2017 Moreno Carrascosa A, Kirrander A. Ab initio calculation of inelastic scattering. Physical Chemistry Chemical Physics : Pccp. 19: 19545-19553. PMID 28474039 DOI: 10.1039/C7Cp02054F  0.523
2017 Moreno Carrascosa A, Northey T, Kirrander A. Imaging rotations and vibrations in polyatomic molecules with X-ray scattering. Physical Chemistry Chemical Physics : Pccp. PMID 28262866 DOI: 10.1039/C6Cp06793J  0.849
2017 Kirrander A, Weber P. Fundamental Limits on Spatial Resolution in Ultrafast X-ray Diffraction Applied Sciences. 7: 534. DOI: 10.3390/App7060534  0.468
2017 Stefanou M, Saita K, Shalashilin DV, Kirrander A. Comparison of ultrafast electron and X-ray diffraction – A computational study Chemical Physics Letters. 683: 300-305. DOI: 10.1016/J.Cplett.2017.03.007  0.783
2017 Bellshaw D, Horke DA, Smith AD, Watts HM, Jager E, Springate E, Alexander O, Cacho C, Chapman RT, Kirrander A, Minns RS. Ab-initio surface hopping and multiphoton ionisation study of the photodissociation dynamics of CS2 Chemical Physics Letters. 683: 383-388. DOI: 10.1016/J.Cplett.2017.02.058  0.827
2016 Milne CJ, Weber PM, Kowalewski M, Marangos JP, Johnson AS, Forbes R, Wörner HJ, Rolles D, Townsend D, Schalk O, Mai S, Vacher M, Miller RJ, Centurion M, Vibók Á, ... ... Kirrander A, et al. Attosecond processes and X-ray spectroscopy: general discussion. Faraday Discussions. PMID 27901538 DOI: 10.1039/C6Fd90071B  0.376
2016 Orr-Ewing AJ, Verlet JR, Penfold TJ, Minns RS, Minitti MP, Sølling TI, Schalk O, Kowalewski M, Marangos JP, Robb MA, Johnson AS, Wörner HJ, Shalashilin DV, Miller RJ, Domcke W, ... ... Kirrander A, et al. Electronic and non-adiabatic dynamics: general discussion. Faraday Discussions. PMID 27896343 DOI: 10.1039/C6Fd90070D  0.705
2016 Northey T, Moreno Carrascosa A, Schäfer S, Kirrander A. Elastic X-ray scattering from state-selected molecules. The Journal of Chemical Physics. 145: 154304. PMID 27782487 DOI: 10.1063/1.4962256  0.852
2016 Stankus B, Budarz JM, Kirrander A, Rogers D, Robinson J, Lane TJ, Ratner D, Hastings J, Minitti MP, Weber PM. Femtosecond photodissociation dynamics of 1,4-diiodobenzene by gas-phase X-ray scattering and photoelectron spectroscopy. Faraday Discussions. PMID 27711844 DOI: 10.1039/C6Fd00135A  0.599
2016 Kirrander A, Saita K, Shalashilin DV. Ultrafast X-ray Scattering from Molecules. Journal of Chemical Theory and Computation. 12: 957-67. PMID 26717255 DOI: 10.1021/Acs.Jctc.5B01042  0.791
2016 Budarz JM, Minitti MP, Cofer-Shabica DV, Stankus B, Kirrander A, Hastings JB, Weber PM. Observation of femtosecond molecular dynamics via pump-probe gas phase x-ray scattering Journal of Physics B: Atomic, Molecular and Optical Physics. 49. DOI: 10.1088/0953-4075/49/3/034001  0.528
2015 Minitti MP, Budarz JM, Kirrander A, Robinson JS, Ratner D, Lane TJ, Zhu D, Glownia JM, Kozina M, Lemke HT, Sikorski M, Feng Y, Nelson S, Saita K, Stankus B, et al. Imaging Molecular Motion: Femtosecond X-Ray Scattering of an Electrocyclic Chemical Reaction. Physical Review Letters. 114: 255501. PMID 26197134 DOI: 10.1103/Physrevlett.114.255501  0.83
2015 Pemberton CC, Zhang Y, Saita K, Kirrander A, Weber PM. 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. The Journal of Physical Chemistry. A. 119: 8832-45. PMID 26192201 DOI: 10.1021/Acs.Jpca.5B05672  0.79
2015 Minitti MP, Budarz JM, Kirrander A, Robinson JS, Ratner D, Lane TJ, Zhu D, Glownia JM, Kozina M, Lemke HT, Sikorski M, Feng Y, Nelson S, Saita K, Stankus B, et al. Imaging Molecular Motion: Femtosecond X-Ray Scattering of an Electrocyclic Chemical Reaction Physical Review Letters. 114. DOI: 10.1103/PhysRevLett.114.255501  0.747
2015 Bainbridge AR, Harrington J, Kirrander A, Cacho C, Springate E, Bryan WA, Minns RS. VUV excitation of a vibrational wavepacket in D2 measured through strong-field dissociative ionization New Journal of Physics. 17. DOI: 10.1088/1367-2630/17/10/103013  0.37
2014 Northey T, Zotev N, Kirrander A. Ab Initio Calculation of Molecular Diffraction. Journal of Chemical Theory and Computation. 10: 4911-20. PMID 26584376 DOI: 10.1021/Ct500096R  0.823
2014 Minitti MP, Budarz JM, Kirrander A, Robinson J, Lane TJ, Ratner D, Saita K, Northey T, Stankus B, Cofer-Shabica V, Hastings J, Weber PM. Toward structural femtosecond chemical dynamics: imaging chemistry in space and time. Faraday Discussions. 171: 81-91. PMID 25415842 DOI: 10.1039/C4Fd00030G  0.808
2014 Vendrell O, Küpper J, Wolf M, Chapman H, Chergui M, Reid K, von Haeften K, Moshammer R, Williams G, Tehlar A, Dixit G, Wörner HJ, Underwood J, Marangos J, Woerner M, ... ... Kirrander A, et al. Chemical reaction dynamics I and electron dynamics in molecules: general discussion. Faraday Discussions. 171: 145-68. PMID 25285433 DOI: 10.1039/C4Fd90014F  0.36
2014 Suominen HJ, Kirrander A. How to observe coherent electron dynamics directly. Physical Review Letters. 112: 043002. PMID 24580446 DOI: 10.1103/Physrevlett.112.043002  0.559
2013 Lecomte JM, Kirrander A, Jungen Ch. Time-dependent resonant scattering: an analytical approach. The Journal of Chemical Physics. 139: 164111. PMID 24182008 DOI: 10.1063/1.4825335  0.653
2013 Kirrander A, Rittenhouse S, Ascoli M, Eyler EE, Gould PL, Sadeghpour HR. Approach to form long-range ion-pair molecules in an ultracold Rb gas Physical Review a - Atomic, Molecular, and Optical Physics. 87. DOI: 10.1103/Physreva.87.031402  0.427
2012 Kirrander A. X-ray diffraction assisted spectroscopy of Rydberg states. The Journal of Chemical Physics. 137: 154310. PMID 23083168 DOI: 10.1063/1.4757913  0.505
2011 Kirrander A, Jungen C. Molecular ion-pair states in ungerade H2 Physical Review a - Atomic, Molecular, and Optical Physics. 84. DOI: 10.1103/Physreva.84.052512  0.613
2011 Kirrander A, Shalashilin DV. Quantum dynamics with fermion coupled coherent states: Theory and application to electron dynamics in laser fields Physical Review A. 84. DOI: 10.1103/Physreva.84.033406  0.403
2010 Kirrander A. Communication: Heavy Rydberg states: the H+H- system. The Journal of Chemical Physics. 133: 121103. PMID 20886917 DOI: 10.1063/1.3492371  0.405
2010 Kirrander A, Jungen Ch, Fielding HH. Control of ionization and dissociation by optical pulse trains. Physical Chemistry Chemical Physics : Pccp. 12: 8948-52. PMID 20532353 DOI: 10.1039/C002517H  0.723
2010 Kirrander A, Fielding HH, Jungen Ch. Optical phase and the ionization-dissociation dynamics of excited H(2). The Journal of Chemical Physics. 132: 024313. PMID 20095680 DOI: 10.1063/1.3285710  0.751
2008 Kirrander A, Jungen C, Fielding HH. Localization of electronic wave packets in H2 Journal of Physics B: Atomic, Molecular and Optical Physics. 41. DOI: 10.1088/0953-4075/41/7/074022  0.757
2008 Shalashilin DV, Child MS, Kirrander A. Mechanisms of double ionization in strong laser field from simulation with Coupled Coherent States: Beyond reduced dimensionality models Chemical Physics. 347: 257-262. DOI: 10.1016/J.Chemphys.2007.11.006  0.657
2007 Kirrander A, Fielding HH, Jungen Ch. Excitation, dynamics, and control of rotationally autoionizing Rydberg states of H2. The Journal of Chemical Physics. 127: 164301. PMID 17979332 DOI: 10.1063/1.2798764  0.771
2007 Kirrander A, Fielding HH. Coherent control in the continuum: Autoionization of Xe Journal of Physics B: Atomic, Molecular and Optical Physics. 40: 897-908. DOI: 10.1088/0953-4075/40/5/006  0.635
2006 Kirrander A, Child MS, Stolyarov AV. Ab initio and quantum-defect calculations for the Rydberg states of ArH. Physical Chemistry Chemical Physics : Pccp. 8: 247-55. PMID 16482267 DOI: 10.1039/B511864F  0.611
2001 Neutze R, Wouts R, Techert S, Davidsson J, Kocsis M, Kirrander A, Schotte F, Wulff M. Visualizing photochemical dynamics in solution through picosecond x-ray scattering. Physical Review Letters. 87: 195508. PMID 11690426 DOI: 10.1103/Physrevlett.87.195508  0.509
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