.. _references:

==========
References
==========

.. [Aasa1975] R. Aasa and T. Vänngård, EPR signal intensity and powder
   shapes: A reexamination, *Journal of Magnetic Resonance* **19**, 308–315
   (1975). `doi:10.1016/0022-2364(75)90045-1
   <https://doi.org/10.1016/0022-2364(75)90045-1>`__

.. [Alderman1986] D. W. Alderman, M. S. Solum and D. M. Grant, Methods for
   analyzing spectroscopic line shapes. NMR solid powder patterns, *The Journal
   of Chemical Physics* **84**, 3717–3725 (1986). `doi:10.1063/1.450211
   <https://doi.org/10.1063/1.450211>`__

.. [Atherton1993] N. M. Atherton, *Principles of Electron Spin Resonance*,
   Ellis Horwood / PTR Prentice Hall (1993).

.. [Aurenhammer1991] F. Aurenhammer, Voronoi diagrams — a survey of a
   fundamental geometric data structure, *ACM Computing Surveys* **23**,
   345–405 (1991). `doi:10.1145/116873.116880
   <https://doi.org/10.1145/116873.116880>`__

.. [Barone2002] V. Barone, A. Bencini and P. Fantucci (eds.), *Recent
   Advances in Density Functional Methods: Part III*, World Scientific (2002).

.. [Batatia2022] I. Batatia, D. P. Kovács, G. Simm, C. Ortner and G. Csányi,
   MACE: Higher order equivariant message passing neural networks for fast and
   accurate force fields, *Advances in Neural Information Processing Systems*
   **35**, 11423–11436 (2022). `NeurIPS proceedings
   <https://proceedings.neurips.cc/paper_files/paper/2022/file/4a36c3c51af11ed9f34615b81edb5bbc-Paper-Conference.pdf>`__

.. [Batatia2024] I. Batatia *et al.*, A foundation model for atomistic
   materials chemistry, arXiv (2024). `doi:10.48550/arXiv.2401.00096
   <https://doi.org/10.48550/arXiv.2401.00096>`__

.. [Campbell2024] A. Campbell, J. Yim, R. Barzilay, T. Rainforth and
   T. Jaakkola, Generative flows on discrete state-spaces: Enabling multimodal
   flows with applications to protein co-design, arXiv (2024).
   `doi:10.48550/arXiv.2402.04997 <https://doi.org/10.48550/arXiv.2402.04997>`__

.. [Chan2021] B. Chan, E. Collins and K. Raghavachari, Applications of
   isodesmic-type reactions for computational thermochemistry, *WIREs
   Computational Molecular Science* **11**, e1501 (2021).
   `doi:10.1002/wcms.1501 <https://doi.org/10.1002/wcms.1501>`__

.. [Ditchfield1974] R. Ditchfield, Self-consistent perturbation theory of
   diamagnetism: I. A gauge-invariant LCAO method for N.M.R. chemical shifts,
   *Molecular Physics* **27**, 789–807 (1974).
   `doi:10.1080/00268977400100711 <https://doi.org/10.1080/00268977400100711>`__

.. [Dunn2024a] I. Dunn and D. R. Koes, Mixed continuous and categorical flow
   matching for 3D de novo molecule generation, arXiv (2024).
   `doi:10.48550/arXiv.2404.19739 <https://doi.org/10.48550/arXiv.2404.19739>`__

.. [Dunn2024b] I. Dunn and D. R. Koes, Exploring discrete flow matching for 3D
   de novo molecule generation, arXiv (2024).
   `doi:10.48550/arXiv.2411.16644 <https://doi.org/10.48550/arXiv.2411.16644>`__

.. [Dunn2025] I. Dunn and D. R. Koes, FlowMol3: Flow matching for 3D de novo
   small-molecule generation, arXiv (2025).
   `doi:10.48550/arXiv.2508.12629 <https://doi.org/10.48550/arXiv.2508.12629>`__

.. [Dunning1989] T. H. Dunning Jr., Gaussian basis sets for use in correlated
   molecular calculations. I. The atoms boron through neon and hydrogen, *The
   Journal of Chemical Physics* **90**, 1007–1023 (1989).
   `doi:10.1063/1.456153 <https://doi.org/10.1063/1.456153>`__

.. [Freed1963] J. H. Freed and G. K. Fraenkel, Theory of linewidths in
   electron spin resonance spectra, *The Journal of Chemical Physics* **39**,
   326–348 (1963). `doi:10.1063/1.1734250
   <https://doi.org/10.1063/1.1734250>`__

.. [Hagen1985] W. R. Hagen, D. O. Hearshen, R. H. Sands and W. R. Dunham, A
   statistical theory for powder EPR in distributed systems, *Journal of
   Magnetic Resonance* **61**, 220–232 (1985).
   `doi:10.1016/0022-2364(85)90077-0
   <https://doi.org/10.1016/0022-2364(85)90077-0>`__

.. [Hehre1970] W. J. Hehre, R. Ditchfield, L. Radom and J. A. Pople, Molecular
   orbital theory of the electronic structure of organic compounds. V.
   Molecular theory of bond separation, *Journal of the American Chemical
   Society* **92**, 4796–4801 (1970). `doi:10.1021/ja00719a006
   <https://doi.org/10.1021/ja00719a006>`__

.. [Jing2021] B. Jing, S. Eismann, P. Suriana, R. J. L. Townshend and R. Dror,
   Learning from protein structure with geometric vector perceptrons, arXiv
   (2021). `doi:10.48550/arXiv.2009.01411
   <https://doi.org/10.48550/arXiv.2009.01411>`__

.. [Kohn1996] W. Kohn, A. D. Becke and R. G. Parr, Density functional theory
   of electronic structure, *The Journal of Physical Chemistry* **100**,
   12974–12980 (1996). `doi:10.1021/jp960669l
   <https://doi.org/10.1021/jp960669l>`__

.. [Levine2026] D. S. Levine *et al.*, The Open Molecules 2025 (OMol25)
   dataset, evaluations, and models, arXiv (2026).
   `doi:10.48550/arXiv.2505.08762 <https://doi.org/10.48550/arXiv.2505.08762>`__

.. [Lipman2023] Y. Lipman, R. T. Q. Chen, H. Ben-Hamu, M. Nickel and M. Le,
   Flow matching for generative modeling, arXiv (2023).
   `doi:10.48550/arXiv.2210.02747 <https://doi.org/10.48550/arXiv.2210.02747>`__

.. [McWeeny1969] R. McWeeny and B. T. Sutcliffe, *Methods of Molecular
   Quantum Mechanics*, Academic Press (1969).

.. [Neese2005] F. Neese, Efficient and accurate approximations to the
   molecular spin-orbit coupling operator and their use in molecular g-tensor
   calculations, *The Journal of Chemical Physics* **122**, 034107 (2005).
   `doi:10.1063/1.1829047 <https://doi.org/10.1063/1.1829047>`__

.. [Neese2009] F. Neese, Spin-Hamiltonian parameters from first principle
   calculations: Theory and application, in *High Resolution EPR: Applications
   to Metalloenzymes and Metals in Medicine*, Springer, 175–229 (2009).
   `doi:10.1007/978-0-387-84856-3_5
   <https://doi.org/10.1007/978-0-387-84856-3_5>`__

.. [Neese2011] F. Neese, First principles approach to spin-Hamiltonian
   parameters, in *Multifrequency Electron Paramagnetic Resonance*, Wiley-VCH,
   295–326 (2011). `doi:10.1002/9783527633531.ch6
   <https://doi.org/10.1002/9783527633531.ch6>`__

.. [Neese2022] F. Neese, Software update: The ORCA program system — Version
   5.0, *WIREs Computational Molecular Science* **12**, e1606 (2022).
   `doi:10.1002/wcms.1606 <https://doi.org/10.1002/wcms.1606>`__

.. [Ponti1999] A. Ponti, Simulation of magnetic resonance static powder
   lineshapes: A quantitative assessment of spherical codes, *Journal of
   Magnetic Resonance* **138**, 288–297 (1999). `doi:10.1006/jmre.1999.1758
   <https://doi.org/10.1006/jmre.1999.1758>`__

.. [Stoll2003] S. Stoll and A. Schweiger, An adaptive method for computing
   resonance fields for continuous-wave EPR spectra, *Chemical Physics
   Letters* **380**, 464–470 (2003). `doi:10.1016/j.cplett.2003.09.043
   <https://doi.org/10.1016/j.cplett.2003.09.043>`__

.. [Stoll2006] S. Stoll and A. Schweiger, EasySpin, a comprehensive software
   package for spectral simulation and analysis in EPR, *Journal of Magnetic
   Resonance* **178**, 42–55 (2006). `doi:10.1016/j.jmr.2005.08.013
   <https://doi.org/10.1016/j.jmr.2005.08.013>`__

.. [Stoll2015] S. Stoll, CW-EPR spectral simulations: Solid state, *Methods in
   Enzymology* **563**, 121–142 (2015). `doi:10.1016/bs.mie.2015.06.003
   <https://doi.org/10.1016/bs.mie.2015.06.003>`__

.. [Viliuga2025] V. Viliuga, L. Seute, N. Wolf, S. Wagner, A. Elofsson,
   J. Stühmer and F. Gräter, Flexibility-conditioned protein structure design
   with flow matching, arXiv (2025). `doi:10.48550/arXiv.2508.18211
   <https://doi.org/10.48550/arXiv.2508.18211>`__

.. [Voronoi1908] G. Voronoi, Nouvelles applications des paramètres continus à
   la théorie des formes quadratiques. Deuxième mémoire. Recherches sur les
   parallélloèdres primitifs, *Journal für die reine und angewandte
   Mathematik* **134**, 198–287 (1908). `doi:10.1515/crll.1908.134.198
   <https://doi.org/10.1515/crll.1908.134.198>`__

.. [Xiong2025] Z. Xiong, Y. Zhang, F. Alauddin, C. X. Cheng, J. S. An,
   M. R. Seyedsayamdost and E. D. Zhong, Atomic diffusion models for small
   molecule structure elucidation from NMR spectra, arXiv (2025).
   `doi:10.48550/arXiv.2512.03127 <https://doi.org/10.48550/arXiv.2512.03127>`__