For a full list see Google Scholar, ORCiD
Articles
F. Ju, X. Wei, L. Huang, A. J. Jenkins, L. Xia, J. Zhang, J. Zhu, H. Yang, B. Shao, P. Dai, D. B. Williams-Young, A. Mayya, Z. Hooshmand, A. Efimovskaya, N. A. Baker, M. Troyer, H. Liu “Acceleration without Disruption: DFT Software as a Service”, Journal of Chemical Theory and Computation, 20, 24, 10838–10851 (2024) https://doi.org/10.1021/acs.jctc.4c00940
H. Hu, S. Upadhyay, L. Lu, A. J. Jenkins, T. Zhang, A. Shayit, S. Knecht, X. Li “Small tensor product distributed active space (STP-DAS) framework for relativistic and non-relativistic multiconfiguration calculations: Scaling from 10^9 on a laptop to 10^12 determinants on a supercomputer”, Chemical Physics Reviews, 5, 041404 (2024) https://doi.org/10.1063/5.0227122
K. D. Shumilov, A. J. Jenkins, H. S. La Pierre, B. Vlaisavljevich, X. Li. “Overdestabilization vs Overstabilization in the Theoretical Analysis of f-Orbital Covalency”, Journal of the American Chemical Society, 146, 17, 12030 (2024) https://doi.org/10.1021/jacs.4c01665
C. Liao, C. E. Hoyer, R. Banerjee Ghosh, A. J. Jenkins, S. Knecht, M. J. Frisch, and X. Li. “Comparison of Variational and Perturbative Spin–Orbit Coupling within Two-Component CASSCF”, Journal of Physical Chemistry A, 128, 12, 2498 (2024) https://doi.org/10.1021/acs.jpca.3c08031
J. N. Ehrman, K. Shumilov, A. J. Jenkins, J. M. Kasper, T. Vitova, E. R. Batista, P. Yang, and X. Li. “Unveiling Hidden Shake-Up Features in the Uranyl M4-Edge Spectrum”, JACS Au, 4, 3, 1134 (2024) https://doi.org/10.1021/jacsau.3c00838
J. Ehrman, E. Martinez-Baez, A. J. Jenkins, X. Li. “Improving One-Electron Exact-Two-Component Relativistic Methods with the Dirac–Coulomb–Breit-Parameterized Effective Spin–Orbit Coupling”, Journal of Chemical Theory and Computation, 19, 17, 5785 (2023) https://doi.org/10.1021/acs.jctc.3c00479
D. Danilov, A. J. Jenkins, M. J. Bearpark, G. A. Worth, M. A. Robb, “Coherent Mixing of Singlet and Triplet States in Acrolein and Ketene: A Computational Strategy for Simulating the Electron–Nuclear Dynamics of Intersystem Crossing“, Journal of Physical Chemistry Letters, 14, 6127 (2023) https://doi.org/10.1021/acs.jpclett.3c01187
C. Liao, J. M. Kasper, A. J. Jenkins, P. Yang, E. R. Batista, M. J. Frisch, X. Li. “State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin–Orbit Coupling: Benchmark and Perspectives”, JACS Au, 3, 358 (2023) https://doi.org/10.1021/jacsau.2c00659
L. Lu, H. Hu, A. J. Jenkins, X. Li. “Relativistic Exact-two-component Multi-reference Second-order Perturbation Theory”, Journal of Chemical Theory and Computation, 18, 2983 (2022) https://doi.org/10.1021/acs.jctc.2c00171
P. Sharma, A. J. Jenkins, G. Scalmani, M. F. Frisch, D. Truhlar, L. Gagliardi, X. Li. “Exact-Two-Component Multiconfiguration Pair-Density Functional Theory”, Journal of Chemical Theory and Computation, 18, 2947 (2022) https://doi.org/10.1021/acs.jctc.2c00062
L. Lu, A. Wildman, A. J. Jenkins, L. Young, A. E. Clark, X. Li, “The ‘Hole’ Story in Ionized Water from the Perspective of Ehrenfest Dynamics”, Journal of Physical Chemistry Letters, 11, 9946–9951 (2020) https://doi.org/10.1021/acs.jpclett.0c02987
J. M. Kasper, A. J. Jenkins, S. Sun, X. Li, “Perspective on Kramers Symmetry Breaking and Restoration in Relativistic Electronic Structure Methods for Open-shell Systems“, Journal of Chemical Physics, 153, 090903 (2020) https://doi.org/10.1063/5.0015279
T. Tran, A. J. Jenkins, G. A. Worth, M. A. Robb, “The Quantum-Ehrenfest Method with the Inclusion of an IR Pulse: Application to Electron Dynamics of the Allene Radical Cation“, Journal of Chemical Physics, 153, 031102 (2020) (Communication) https://doi.org/10.1063/5.0015937
H. Hu, A. J. Jenkins, H. Liu, J. M. Kasper, M. J. Frisch, X. Li, “Relativistic Two-Component Multireference Configuration Interaction Method with Tunable Correlation Space“, Journal of Chemical Theory and Computation, 16, 2975 (2020) https://doi.org/10.1021/acs.jctc.9b01290
A. J. Jenkins, H. Liu, J. M. Kasper, M. J. Frisch, X. Li, “Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method“, Journal of Chemical Theory and Computation, 15, 2974 (2019) https://doi.org/10.1021/acs.jctc.9b00011
A. J. Jenkins, M. A. Robb, “The damped Ehrenfest (D-Eh) method: Application to non-adiabatic reaction paths”, Computational and Theoretical Chemistry, 1152, 53-61 (2019) https://doi.org/10.1016/j.comptc.2019.02.004 [GOLD Open Access: PDF ]
H. Liu, A. J. Jenkins, A. Wildman, M. J. Frisch, F. Lipparini, B. Mennucci, X. Li, “Time-dependent Complete Active Space Embedded in a Polarizable Force Field”, Journal of Chemical Theory and Computation, 15, 1633 (2019) https://doi.org/10.1021/acs.jctc.8b01152
A. J. Jenkins, K. E. Spinlove, M. Vacher, G. A. Worth, M. A. Robb, “The Ehrenfest method with fully quantum nuclear motion (Qu-Eh): Application to charge migration in radical cations”, Journal of Chemical Physics, 149, 094108 (2018) https://doi.org/10.1063/1.5038428 GOLD Open Access: PDF, Supplementary
I. Polyak, A. J. Jenkins, M. Vacher, M. E. F. Bouduban, M. J. Bearpark, M. A. Robb, “Charge migration engineered by localisation: electron-nuclear dynamics in polyenes and glycine”, Molecular Physics, 116, 2474-2489 (Michael Baer Festschrift) (2018) https://doi.org/10.1080/00268976.2018.1478136 GOLD Open Access: PDF
A. J. Jenkins, M. Vacher, R. M. Twidale, M. J. Bearpark, M. A. Robb, “Charge migration in polycyclic norbornadiene cations: Winning the race against decoherence”, Journal of Chemical Physics, 145, 164103 (2016) http://dx.doi.org/10.1063/1.4965436 GOLD Open Access: PDF, Supplementary
M. Vacher, F. E. A. Albertani, A. J. Jenkins, I. Polyak, M. J. Bearpark, M. A. Robb, “Electron and nuclear dynamics following ionisation of modified bismethylene-adamantane”, Faraday Discussions, 194, 95-115 (2016) http://dx.doi.org/10.1039/C6FD00067C (Pre-Print/Accepted Version)
A. J. Jenkins, M. Vacher, M. J. Bearpark, M. A. Robb, “Nuclear spatial delocalization silences electron density oscillations in 2-phenyl-ethyl-amine (PEA) and 2-phenylethyl-N,N-dimethylamine (PENNA) cations”, Journal of Chemical Physics, 144, 104110 (2016) https://doi.org/10.1063/1.4943273 PDF
M. Vacher, L. Steinberg, A. J. Jenkins, M. J . Bearpark, M. A. Robb, “Electron dynamics following photoionization: Decoherence due to the nuclear-wave-packet width”, Physical Review A, 92, 040502 (2015) (Rapid Communication) https://doi.org/10.1103/PhysRevA.92.040502 PDF
Book Chapters
M. A. Robb, A. J. Jenkins, M. Vacher, “How Nuclear Motion Affects Coherent Electron Dynamics in Molecules” in “Attosecond Molecular Dynamics”, Eds. M. J. J. Vrakking & F. Lepine, Royal Society of Chemistry, 2018, p275-305 http://dx.doi.org/10.1039/9781788012669
