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Center for Molecular Magnetic Quantum Materials

Publications, August 2018 – July 2022

Solely Supported by EFRC: 

  1. Shuanglong Liu, Maher Yazback, James Fry, Xiao-Guang Zhang, Hai-Ping Cheng.Single-molecule magnet, Physical Review B, 105 ,3 (2022) , [ DOI:10.1103/PhysRevB.105.035401][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was supported by the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-SC0019330. Computations were done using the utilities of the National Energy Research Scientific Computing Center and the University of Florida Research Computing.
  2. E.D. Switzer, X-G. Zhang.Electronic control and switching of entangled spin state using anisotropy and exchange in the three-particle paradigm, Journal of Physics Communications, 6 ,075007 (2022) , [ DOI:10.1088/2399-6528/ac7e1d][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: We thank James Freericks, Peter Dowben, Volodymyr Turkowski, Silas Hoffman, and Dave Austin for helpful discussions. This work was supported by the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-SC0019330. The authors declare no competing financial interests.
  3. Minseong Lee.Magnetic phase diagram of A2 [FeCl5(H2O)] ( A = K, Rb, NH4), Journal of Magnetism and Magnetic Materials, 555 ,169302 (2022) , [ DOI:10.1016/j.jmmm.2022.169302][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: M. L. acknowledges V. Zapf, J. Musfeldt, R. Fishman, X. Bai, W.Tian, and J. Nam for valuable discussion, Óscar Fabelo for providing the detailed crystal structure at 2 K, and S. Bae and C. Yaya for their advice for figures. This work was supported by the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-SC0019330.
  4. Sijin Ren, Eric Fonseca, William Perry, Hai-Ping Cheng, Xiao-Guang Zhang, Richard Hennig.Ligand Optimization of Exchange Interaction in Co(II) Dimer Single Molecule Magnet by Machine Learning, The Journal of Physical Chemistry A, 126 ,529 – 535 (2022) , [ DOI:10.1021/acs.jpca.1c08950][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was supported as part of the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award No. DESC00193
  5. Silas Hoffman, Yiyuan Chen, Hai-Ping Cheng, X.-G. Zhang.Universal quantum operation of spin-3/2 Blume-Capel chains, Physical Review A, 105 ,032604 (2022) , [ DOI:10.1103/PhysRevA.105.032604][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was supported as part of the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-SC0019330. Computations were done using the utilities of National Energy Research Scientific Computing Center and University of Florida Research Computing systems.
  6. Daniel Mejía-Rodríguez, Angel Albavera-Mata, Eric Fonseca, Dian-Teng Chen, H-P. Cheng, Richard Hennig, S.B. Trickey.Barriers to predictive high-throughput screening for spin-crossover, Computational Materials Science, 206 ,111161 (2022) , [ DOI:10.1016/j.commatsci.2021.111161][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was supported as part of the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-SC0019330. We thank Jie-Xiang Yu for discussion of the determination of ΔEHL in Ref. [32].
  7. David Feller, John Stanton, Ernest Davidson.Atomic isotropic hyperfine properties for first row elements (B–F) revisited, The Journal of Chemical Physics, 156 ,034304 (2022) , [ DOI:10.1063/5.0080155][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: The authors thank Professor Kirk Peterson for helpful discussions and assistance with some of the CFOUR calculations running on his computer cluster at Washington State University and for many helpful discussions. We also thank Dr. Ian Carmichael and Dr. Dan Chipman for help in compiling the list of previous studies on hyperfine properties. J.F.S. was supported as part of the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award No. DE-SC0019330.
  8. Daniel Rodríguez, S.B. Trickey.Variational Properties of Auxiliary Density Functionals, Theoretical Chemistry Accounts, 140 ,37 (2021) , [ DOI:10.1007/s00214-021-02731-2 ][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: With thanks, we acknowledge many informative discussions about auxiliary density methods over the years with Andreas Köster, Gerald Geudtner, Patrizia Calaminici, Brett Dunlap, Notker Rösch, Sven Krüger, Jon Boettger, and Alberto Vela. Work supported by U.S. Dept. of Energy Energy Frontier Research Center grant DE-SC0019330.                                                                                  
  9. T. Jiang Le, M. Gakiya-Teruya, M. Shatruk, T. Rahman.On stabilizing spin crossover molecule [Fe(tBu2qsal)2] on suitable supports: insights from ab initio studies, Jour. Phys. Condensed Matter, 33 ,385201 (2021) , [ DOI:10.1088/1361-648x/ac0beb][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: We thank Mark W Meisel (University of Florida) and Petro Maksymovych (Oak Ridge National Laboratory) for helpful discussions. This work was supported as part of the Center for Molecular Magnetic Quantum Materials (M2QM), an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Basic Energy Sciences under Award No. DESC0019330. Computational resources were provided by the National Energy Research Scientific Computing Center (NERSC).
  10. Tianyu Zhu, Garnet Chan.Ab Initio Full Cell GW+DMFT for Correlated Materials, Physical Review X, 11 ,021006 (2021) , [ DOI:10.1103/PhysRevX.11.021006][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was supported by the U.S. Department of Energy via the M2QM EFRC under Grant No. de-sc0019330. We thank Cyrus Umrigar and Yuan Yao for providing the SHCI Green’s function code. T. Z. thanks Zhihao Cui, Xing Zhang, and Timothy Berkelbach for helpful discussions. Additional support was provided by the Simons Foundation via the Simons Collaboration on the Many Electron Problem and via the Simons Investigatorship in Physics.
  11. Eric Switzer, Xiao-Guang Zhang, Talat Rahman.Anisotropy-exchange resonance as a mechanism for entangled state switching, Physical Review A, 104 , (2021) , [ DOI:10.1103/PhysRevA.104.052434][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: We thank James Freericks, Peter Dowben, Volodymyr Turkowski, Silas Hoffman, Marisol Alcántara Ortigoza, and Dave Austin for helpful discussions. This work was supported by the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Grant No. DE-SC0019330. The authors declare no competing financial interests. 
  12. Maher Yazback, Jie-Xiang Yu, Shuanglong Liu, Neil Sullivan, Hai-Ping Cheng.First-Principles study of an S=1 quasi-1D quantum molecular magnetic material, Physical Review B, 103 ,054434 (2021) , [ DOI:10.1103/PhysRevB.103.054434][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was supported as part of the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-SC0019330. Computations were performed at NERSC and UFRC.
  13. Zahra Hooshmand, Jie-Xiang Yu, Hai-Ping Cheng, Mark Pederson.Electronic control of strong magnetic anisotropy in Co-based single-molecule magnets, Physical Review B, 104 ,134411 (2021) , [ DOI:10.1103/PhysRevB.104.134411][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: The calculations in this study were performed on JAKAR supercomputers at University of Texas at El Paso. This work was supported by the M2QM Energy Frontier Research Center under Grant No. DE-SC0019330.
  14. Karma Dema, Zahra Hooshmand, Mark Pederson.Electronic and magnetic signatures of low-lying spin-flip excitonic states of, Polyhedron, 206 ,115332 (2021) , [ DOI:10.1016/j.poly.2021.115332][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: The calculations of this study were performed on Jakar supercomputer resources at the University of Texas at El Paso. Dr. Z. Hooshmand and Ms. Karma Dema were supported by M2QM center of Department of Energy under Grant No. DE-SC0019330.
  15. D. Chen, J. Chen, X. Li, G. Christou, S. Hill, X. Zhang, H. Cheng.Long-Range Magnetic Exchange Pathways in Complex Clusters from First Principles, The Journal of Physical Chemistry C, 125 ,11124-11131 (2021) , [ DOI:10.1021/acs.jpcc.1c00706][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work is supported as part of the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-SC0019330. Computations were performed at NERSC and the University of Florida Research Computer Center.
  16. Andrew Brooks, Tao Jiang, Shuanglong Liu, Duy Le, Talat Rahman, Hai-Ping Cheng, X.-G. Zhang.Modeling carrier mobility in graphene as a sensitive probe of molecular magnets, Physical Review B, 130 ,245423 (2021) , [ DOI:10.1103/PhysRevB.103.245423][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was supported as part of the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award DESC0019330. Computations were done using the utilities of the National Energy Research Scientific Computing Center and the University of Florida Research Computing.
  17. Daniel Mejía-Rodríguez, S.B. Trickey.Spin-Crossover From a Well-Behaved, Low-Cost meta-GGA Density Functional, J. Phys. Chem. A, 124 ,9889 (2020) , [ DOI:10.1021/acs.jpca.0c08883 ][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work  was supported by  U.S. Dept. of Energy under Energy Frontier Research Center grant DE-SC0019330.
  18. Rainier Berkley, Zahra Hooshmand, Tao Jiang, Duy Le, Arthur Hebard, Talat Rahman.1. Characteristics of Single-Molecule Magnet Dimers [Mn3]2 on Graphene and h-BN, The Journal of Physical Chemistry, 124 , 28186–28200 (2020) , [ DOI:10.1021/acs.jpcc.0c08420][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was supported as part of the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under award no. DE-SC0019330. Computations were performed at NERSC and the STOKES facility at UCF. We thank Tuhin Ghosh for sharing crystallographic information of the dimers and JieXiang Yu for helpful discussions.
  19. Daniel Mejía-Rodríguez, S. Trickey.Meta-GGA performance in solids at almost GGA cost, Phys. Rev. B , 102 ,121109(R) (2020) , [ DOI:10.1103/PhysRevB.102.121109][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was supported by U.S. Dept. of Energy Energy Frontier Research Center grant DE-SC 0019330.
  20. Jie Gu, Jia Chen, Yang Wang, X. Zhang.Generalized quadrature for finite temperature Green’s function methods, Computer Physics Communications, 253 ,107178 (2020) , [ DOI:10.1016/j.cpc.2020.107178][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was supported as part of the Center for Molecular Magnetic Quantum Materials (M2QM), an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Basic Energy Sciences under Award DE-SC0019330. Part of this work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation, USA grant number ACI-1548562. Specifically, it used the Bridges system, which is supported by National Science Foundation, USA award number ACI-1445606, at the Pittsburgh Supercomputing Center (PSC). The authors acknowledge University of Florida Research Computing for providing computational re- sources and support that have contributed to the research results reported in this publication.
  21. Henry Schurkus, Dianteng Chen, Matthew O’Rourke, Hai-Ping Cheng, Garnet Chan.Exploring the magnetic properties of the largest single-molecule magnets, J. Phys. Chem. Lett., 11 ,3789–3795 (2020) , [ DOI:10.1021/acs.jpclett.0c00020][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was supported by the US Department of Energy, Office of Science, via the M2QM EFRC under award no. de-sc0019330. We thank Ashlyn Hale for help with the {Mn84} crystal structures. HFS acknowledges funding from the European Union’s Framework Programme for Research and Innovation Horizon 2020 (2014-2020) under the Marie Skłodowska-Curie Grant Agreement No. 754388 and from LMUexcellent as part of LMU Munich’s funding as a University of Excellence within the framework of the German Excellence Strategy.
  22. Jie-Xiang Yu, George Christou, Hai-Ping Cheng.Analysis of exchange interactions in dimers of Mn3 single-molecule magnets, and their sensitivity to external pressure, J. Phys. Chem. C, 124 ,14768–14774 (2020) , [ DOI:10.1021/acs.jpcc.0c02213][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award no. DESC0019330.
  23. Zahra Hooshmand, Mark Pederson.Electromagnetic control of spin ordered Mn3 qubits: a density functional study, Phys Chem Chem Phys , 22 ,27547 (2020) , [ DOI:10.1039/D0CP04455E][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: The calculations of this study were performed on XSEDE and NERSC supercomputers. This work was supported from startup funds provided by the University of Texas-El Paso and the Texas Science and Technology Aquisition and Retention (STARS) program and by the M2QM Energy Frontier Research Center under grant DE-SC0019330.
  24. Xiaochen Zhu, Ashlyn Hale, George Christou, Arthur Hebard.Electronegative ligands enhance charge transfer to Mn12 single-molecule magnets deposited on graphene, Journal of Applied Physics , 127 , (2020) , [ DOI:10.1063/1.5128329 ][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: The authors thank Yunxi Liu, Haoming Jin, Preet Mahalay, and Sima Saeidi Varnoosfaderani for technical assistance and Hai-Ping Cheng for useful discussions. This work was supported as part of the Center for Molecular Magnetic Quantum Materials (M22QM), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-SC0019330.
  25. Jie Gu, Shuanglong Liu, Maher Yazback, Hai-Ping Cheng, X.-G. Zhang.Many-body localization from random magnetic anisotropy, PHYSICAL REVIEW RESEARCH, 1 ,033183 (2019) , [ DOI:10.1103/PhysRevResearch.1.033183][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was supported as part of the Center for Molecular Magnetic Quantum Materials (M2QM), an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Basic Energy Sciences under Award DESC0019330. Computations were done using the utilities of the National Energy Research Scientific Computing Center and University of Florida Research Computing.

EFRC Primary

  1. Long Zhang, Anton Kozhevnikov, Thomas Schulthess, Hai-Ping Cheng, Samuel Trickey.Performance Enhancement of APW+lo Calculations by Simplest Separation of Concerns, Computation, 10 ,43 (2022) , [ DOI:10.3390/computation10030043][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements:  The work of L.Z., H.-P.C., and S.B.T. was supported as part of the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-SC0019330. Computations were performed at the U.S. National Energy Research Supercomputer Center and the University of Florida Research Computer Center. SBT thanks Angel M. Albavera Mata for providing some [Mn(taa)] calculation timing data from VASP and a helpful remark.
  2. Jia Chen, Hai-Ping Cheng, J. Freericks.Low-Depth Unitary Coupled Cluster Theory for Quantum Computation, Journal of Chemical Theory and Computation, TBD ,TBD (2022) , [ DOI:10.1021/acs.jctc.1c01026][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements:  J.C. and H.P.C. are supported by the Department of Energy, Basic Energy Sciences, as part of the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center under Award No. DE-SC0019330. J.K.F. is supported from the National Science Foundation under Grant Number CHE-1836497. J.K.F. is also funded by the McDevitt bequest at Georgetown University. This research used resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility, operated under Contract No. DE-AC02-05CH11231, and University of Florida Research Computing systems. We also acknowledge useful discussions with Rodney Bartlett, Garnet Chan, Joseph Lee, John Staunton, Cyrus Umrigar, Luogen Xu, and Dominika Zgid.
  3. Dian-Teng Chen, Phillip Helms, Ashlyn Hale, Minseong Lee, Chenghan Li, Johnnie Gray, George Christou, Vivien Zapf, Garnet Chan, Hai-Ping Cheng.Using Hyperoptimized Tensor Networks and First-Principles Electronic Structure to Simulate the Experimental Properties of the Giant {Mn <sub>84</sub> } Torus, The Journal of Physical Chemistry Letters, 13 ,2365 – 2370 (2022) , [ DOI:10.1021/acs.jpclett.2c00354][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: Work by D.-T.C., A.R.H., M.L., G.C., V.S.Z., G.K.-L.C., and H.-P.C. was supported by the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under award no. DE-SC0019330. C.L. was supported by the U.S. National Science Foundation under award no. 1931328. Support for P.H. was provided by the Simons Investigator program. J.G. was supported by a gift from Amazon Web Services, Inc. The facilities of the National High Magnetic Field Laboratory are funded by the National Science Foundation (cooperative agreement no. DMR-1644779), the Department of Energy, and the State of Florida. Computations were performed at the National Energy Research Scientific Computing Center, at University of Florida Research Computing, and on hardware donated by Nvidia.
  4. Jia Chen, Hai-Ping Cheng, J. Freericks.Flexibility of the factorized form of the unitary coupled cluster <i>Ansatz</i>, The Journal of Chemical Physics, 156 ,044106 (2022) , [ DOI:10.1063/5.0074311][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: J.C. and H.-P.C. were supported by the Department of Energy, Basic Energy Sciences as part of the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center, under Award No. DE-SC0019330. J.K.F. was supported by the National Science Foundation under Grant No. CHE-1836497. J.K.F. was also funded by the McDevitt bequest at Georgetown University. This research used resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231, and the University of Florida Research Computing systems. We also acknowledge useful discussions with Rodney Bartlett and Dominika Zgid. 
  5. Haechan Park, Shuanglong Liu, James Fry, Hai-Ping Cheng.First-principles study of bilayer polymeric manganese phthalocyanine, Physical Review B, 105 ,195408 (2022) , [ DOI:10.1103/PhysRevB.105.195408][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work is supported by US DOE/BES EFRC program with Award No. DE-SC0019330. J.N.F. acknowledges US DOE/BES Grant No. DE-FG02-02ER45995. Computations were done using the utilities of the National Energy Research Scientific Computing Center and University of Florida Research Computing.
  6. Monica Soler, Preet Mahalay, Wolfgang Wernsdorfer, Daphné Lubert-Perquel, John Huffman, , Stephen Hill, George Christou.Extending the family of reduced [Mn12O12(O2CR)16(H2O)x]n- complexes, and their sensitivity to environmental factors, Polyhedron, 195 ,114968 (2021) , [ DOI:10.1016/j.poly.2020.114968][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was supported by the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-SC0019330. HFEPR measurements were performed using instruments at the National High Magnetic Field Laboratory, which is supported by the National Science Foundation (DMR-1644779) and the State of Florida. We thank the NSF for funding of the X-ray diffractometer through grant CHE-1828064, and Maren Pink of the Molecular Structure Center, Indiana University, Bloomington, for additional refinement of the structure of 8∙5CH2Cl2∙H2O.
  7. L. Yin, N. Sullivan, J. Fry, H.-P. Cheng, J.-S. Xia, M. Yazback, V. Zapf, A. Paduan-Filho.Anomalous frequency dependence of magneto-electric effect in doped DTN, Physica B: Physics of Condensed Matter, 608 ,412875 (2021) , [ DOI:10.1016/j.physb.2021.412875][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was supported as part of the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award # DE-SC0019330. A.P-F acknowledges support from the Brazilian agencies CNPq and FAPESP (Grant N. 2015-16191-5).
  8. Miguel Gakiya-Teruya, Xuanyuan Jiang, Duy Le, Ökten Üngör, Abdullah Durrani, John Koptur-Palenchar, Jun Jiang, Tao Jiang, Mark Meisel, Hai-Ping Cheng, Xiao-Guang Zhang, Xiao-Xiao Zhang, Talat Rahman, Arthur Hebard, Michael Shatruk.Asymmetric Design of Spin-Crossover Complexes to Increase the Volatility for Surface DepositionAsymmetric Design of Spin-Crossover Complexes to Increase the Volatility for Surface Deposition, Journal of the American Chemical Society, 143 ,14563 – 14572 (2021) , [ DOI:10.1021/jacs.1c04598][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was supported as part of the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award no. DESC0019330. The work was also supported, in part, by the National Science Foundation (NSF) via awards DMR-1708410 (M.W.M.) and DMR-1644779 (National High Magnetic Field Laboratory). The Rigaku Synergy-S single-crystal X-ray diffractometer used for crystallographic work was acquired through the NSF MRI program (award CHE-1828362). Computational resources were provided by the National Energy Research Scientific Computing Center (NERSC). This research also used resources provided by the X-ray Crystallography Center (FSU075000XRAY) and the Materials Characterization Laboratory (FSU075000MAC) at the FSU Department of Chemistry and Biochemistry.
  9. Erika Ye, Garnet Chan.Constructing tensor network influence functionals for general quantum dynamics, The Journal of Chemical Physics, 155 ,044104 (2021) , [ DOI:10.1063/5.0047260][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: G.K.C. was supported by the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-SC0019330. E.Y. was primarily supported by the Google PhD fellowship program with supplemental salary support from the Center for Molecular Magnetic Quantum Materials. Support for industrial mentorship for E.Y. was provided via the QISE-NET program, funded via NSF Award No. DMR-1747426.
  10. Dmitry Skachkov, Shuang-Long Liu, Yan Wang, Xiao-Guang Zhang, Hai-Ping Cheng.First-principles theory for Schottky barrier physics, Physical Review B, 104 ,045429 (2021) , [ DOI:10.1103/PhysRevB.104.045429][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was supported as part of the Center for Molecular Magnetic Quantum Materials (M2QM), an Energy Frontier Research Center funded by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences under Award DE-SC0019330. This research used resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. DOE Office of Science User Facility operated under Contract No. DE-AC02-05CH11231
  11. Tuhin Ghosh, Johnathan Marbey, Wolfgang Wernsdorfer, Stephen Hill, Khalil Abboud, George Christou.Exchange-biased Quantum Tunneling of Magnetization in a [Mn3]2 Dimer of Single-Molecule Magnets with Rare Ferromagnetic Inter-Mn3 Coupling, Phys. Chem. Chem. Phys., 23 ,8854 – 8867 (2021) , [ DOI:10.1039/D0CP06611G][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This study at the University of Florida and Florida State University was supported by the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-SC0019330. HFEPR measurements were performed using instruments at the National High Magnetic Field Laboratory, which is supported by the National Science Foundation (DMR-1644779) and the State of Florida. We thank the NSF for funding of the X-ray diffractometer (grant CHE-1828064) and partial support of the synthetic studies (CHE-1565664). W. W. thanks the A. von Humboldt Foundation and the ERC for Grant MoQuOS 741276.
  12. Alec White, Yang Gao, Austin Minnich, Garnet Chan.A coupled cluster framework for electrons and phonons, The Journal of Chemical Physics, 153 ,224112 (2020) , [ DOI:10.1063/5.0033132][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: We thank Jinjian Zhou for helpful discussion in the implementation of ab initio EPI matrix using cGTO basis. A.F.W. and G.K.-L.C. acknowledge support from the U.S. Department of Energy via the M2QM EFRC under Award No. DE-SC0019330. Y.G. and A.J.M. acknowledge the support of ONR under Grant No. N00014-18-1-2101.
  13. Vibe Jakobsen, Shalinee Chikara, Jie-Xiang Yu, Emiel Dobbelaar, Conor Kelly, Xiaxin Ding, Franziska Weickert, Elzbieta Trzop, Eric Collet, Hai-Ping Cheng, Grace Morgan, Vivien Zapf.Giant Magnetoelectric Coupling and Magnetic Field-Induced Permanent Switching in a Spin Crossover Mn(III) Complex, Inorganic Chemistry, 60 ,6167–6175 (2020) , [ DOI:10.1021/acs.inorgchem.0c02789][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements:The scientific work by V.S.Z., H.P.C., and J.Y. was funded by the Center for Molecular Magnetic Quantum Materials (M2QM), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award DE SC0019330. G.G.M. thanks Science Foundation Ireland (SFI) for support via an Investigator Project Award (19/FFP/6090). V.B.J. was supported by the Irish Research Council GOIPG/2016/73 fellowship. Travel grants for V.B.J.’s research visits to LANL and IPR were funded by Augustinus Fonden (Grant No. 18-0338), Oticon Fonden (Grant No. 17-3813), Reinholdt W. Jorck og Hustrus Fond (Grant No. 18-JI-0573), P.A. Fiskers Fond, A.P. Møller og Hustru Chastine Mc-Kinney Møllers Fond til almene Formaal, and Christian og Ottilia Brorsons Rejselegat for yngre videnskabsmænd og-kvinder. C.T.K. was supported by the Irish Research Council GOIPG/2018/2510 and UCD Advance PhD Scheme Supplemental Award. The NHMFL experimental facility at LANL is funded by the U.S. National Science Foundation through Cooperative Grant DMR 1157490, the State of Florida, and the U.S. Department of Energy.

EFRC Secondary

  1. Emiel Dobbelaar, Vibe Jakobsen, Elzbieta Trzop, Minseong Lee, Shalinee Chikara, Xiaxin Ding, Helge Müller‐Bunz, Kane Esien, Solveig Felton, Michael Carpenter, Eric Collet, Grace Morgan, Vivien Zapf.Thermal and Magnetic Field Switching in a Two‐Step Hysteretic Mn <sup>III</sup> Spin Crossover Compound Coupled to Symmetry Breakings, Angewandte Chemie International Edition, 61 ,e202114021 (2022) , [ DOI: https://doi.org/10.1002/anie.202114021][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: The NHMFL experimental facility at LANL is funded by the U.S. National Science Foundation through Cooperative Grant No. DMR-1157490, the State of Florida, and the U.S. Department of Energy. VSZ and ML were funded by the Center for Molecular Magnetic Quantum Materials (M2QM), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award DE SC0019330. G.G.M. thanks Science Foundation Ireland (SFI) for support via an Investigator Project Award (19/FFP/6090). V.B.J. was supported by the Irish Research Council GOIPG/2016/73 fellowship, Augustinus Fonden (Grant No. 18-0338), Oticon Fonden (Grant No. 17-3813), Reinholdt W. Jorck og Hustrus Fond (Grant No. 18-JI-0573), P.A. Fiskers Fond, A.P. Møller og Hustru Chastine Mc-Kinney Møllers Fond til almene Formaal, and Christian og Ottilia Brorsons Rejselegat for yngre videnskabsmænd og-kvinder. ET and EC were funded by Agence Nationale de la Recherche, ANR-19-CE30-0004 ELECTROPHONE, ANR-19-CE07-0027 SMAC. E.C. thanks the Fondation Rennes 1 for support. SC was funded by the LANL Laboratory-Directed Research and Development program.
  2. Wonhee Ko, Saban Hus, Hoil Kim, Jun Kim, Xiao-Guang Zhang, An-Ping Li.Resistivity of Surface Steps in Bulk-Insulating Topological Insulators, Frontiers in Materials, 9 ,887484 (2022) , [ DOI:10.3389/fmats.2022.887484][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was supported by Center for Nanophase Materials Sciences (CNMS), which is a US Department of Energy, Office of Science User Facility at Oak Ridge National Laboratory. The sample preparation at POSTECH was supported by the Institute for Basic Science (IBS) through the Center for Artificial Low Dimensional Electronic Systems (no. IBS-R014-D1). The potentiometry data analysis by X-GZ was supported by the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-SC0019330. 
  3. Oindrila Deb, Silas Hoffman, Daniel Loss, Jelena Klinovaja.Yu-Shiba-Rusinov states and ordering of magnetic impurities near the boundary of a superconducting nanowire,, Physical Review B, 103 ,165403 (2021) , [ DOI:10.1103/PhysRevB.103.165403][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: We acknowledge support from the Swiss National Science Foundation and NCCR QSIT. This project received funding from the European Union’s Horizon 2020 research and innovation program (ERC Starting Grant, Grant Agreement No. 757725). S.H. was also supported by the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-SC0019330.
  4. Pei-Xin Shen, Silas Hoffman, Mircea Trif.Theory of topological spin Josephson junctions, Physical Review Research, 3 ,013003 (2021) , [ DOI:10.1103/PhysRevResearch.3.013003][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: We thank Peter Zoller, Dong-Ling Deng, Thore Posske, Tie-Cheng Guo for helpful discussions. This work was supported by the NSFC under the Research Fund for International Young Scientists No. 11750110412 and the International Centre for Interfacing Magnetism and Superconductivity with Topological Matter project (M.T.), carried out within the International Research Agendas program of the Foundation for Polish Science cofinanced by the European Union under the European Regional Development Fund. S.H. was supported by the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-SC0019330
  5. Sebastián Díaz, Jelena Klinovaja, Daniel Loss, Silas Hoffman.Majorana bound states induced by antiferromagnetic skyrmion textures, Physical Review B, 104 ,214501 (2021) , [ DOI:10.1103/PhysRevB.104.214501][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: We thank Ferdinand Schulz, Kirill Plekhanov, and Flavio Ronetti for useful discussions. This work was supported by the Swiss National Science Foundation and NCCR QSIT. This project received funding from the European Union’s Horizon 2020 research and innovation program (ERC Starting Grant, Grant Agreement No. 757725). SH was also supported by the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-SC0019330
  6. Thilini Ekanayaka, Ping Wang, Saeed Yazdani, Jared Phillips, Esha Mishra, Ashley Dale, Alpha N’Diaye, Christoph Klewe, Padraic Shafer, John Freeland, Robert Streubel, James Wampler, Vivien Zapf, Ruihua Cheng, Michael Shatruk, Peter Dowben.Evidence of dynamical effects and critical field in a cobalt spin crossover complex, Chemical Communications, TBD ,TBD (2021) , [ DOI:10.1039/d1cc05309d][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This research was supported by the National Science Foundation through NSF-DMR 2003057 [T. Ekanayaka, Ashley S. Dale, Esha Mishra, Ruihua Cheng, P. A. Dowben] and a Nebraska EPSCoR FIRST Award #OIA-1557417 [R. Streubel]. Use of the Advanced Light Source, Lawrence Berkeley National Laboratory, was supported by the U.S. Department of Energy (DOE) under contract no. DE-AC02-05CH11231, while use of the Advanced Photon Source was supported by DOE’s Office of Science under contract DE-AC02-06CH11357. The synthesis and magnetic characterization of the complex was carried out by the Shatruk and Zapf groups within the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award no. DE-SC0019330.
  7. Eranga Gamage, Judith Clark, Maher Yazback, Hai‐Ping Cheng, Michael Shatruk, Kirill Kovnir.Solvothermal Synthesis of [Cr 7 S 8 (en) 8 Cl 2 ]Cl 3 ⋅ 2H 2 O with Magnetically Frustrated [Cr 7 S 8 ] 5+ Double-Cubes, Chemistry – A European Journal, TBD ,TBD (2021) , [ DOI:10.1002/chem.202103761][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This research was supported by National Science Foundation DMR-2003783grantto KK.In-situde composition experiments used the resources at the beamline17-BM Advanced Photon Source,a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357.Magnetic characterization and theoretical studies were performed as part of the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by theU.S. Department of Energy,Office of Science,Basic Energy Sciences under Award no. DE-SC0019330.
  8. Emiel Dobbelaar, Vibe Jakobsen, Elzbieta Trzop, Minseong Lee, Shalinee Chikara, Xiaxin Ding, Helge Müller‐Bunz, Kane Esien, Solveig Felton, Michael Carpenter, Eric Collet, Grace Morgan, Vivien Zapf.Thermal and Magnetic Field Switching in a Two‐Step Hysteretic Mn <sup>III</sup> Spin Crossover Compound Coupled to Symmetry Breakings, Angewandte Chemie International Edition, 60 ,2-11 (2021) , [ DOI:10.1002/anie.202114021][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: The NHMFL experimental facility at LANL is funded by the U.S. National Science Foundation through Cooperative Grant No. DMR-1157490, the State of Florida, and the U.S. Department of Energy. VSZ and ML were funded by the Center for Molecular Magnetic Quantum Materials (M2QM), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award DE SC0019330. G.G.M. thanks Science Foundation Ireland (SFI) for support via Frontiers for the Future Award (19/FFP/6909). V.B.J. was supported by the Irish Research Council GOIPG/2016/73 fellowship, Augustinus Fonden (Grant No. 18-0338), Oticon Fonden (Grant No. 17-3813), Reinholdt W. Jorck og Hustrus Fond (Grant No. 18-JI-0573), P.A. Fiskers Fond, A.P. Møller og Hustru Chastine Mc-Kinney Møllers Fond til almene Formaal, and Christian og Ottilia Brorsons Rejselegat for yngre videnskabsmænd og-kvinder. ET and EC were funded by Agence Nationale de la Recherche, ANR-19-CE30-0004 ELECTROPHONE, ANR-19-CE07-0027 SMAC. E.C. thanks the Fondation Rennes 1 for support. SC was funded by the LANL Laboratory-Directed Research and Development program.
  9. Sayak Gupta, Robert Stewart, Dian-Teng Chen, Khalil Abboud, Hai-Ping Cheng, Stephen Hill, George Christou.Long-range ferromagnetic exchange interactions mediated by Mn-CeIV-Mn superexchange involving empty 4f orbitals, Inorg. Chem., 145 ,8716-8726 (2020) , [ DOI:10.1021/acs.inorgchem.0c00332][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DESC0019330. EPR measurements were performed at the National High Magnetic Field Laboratory, which is supported by the National Science Foundation (DMR-1644779) and the State of Florida.
  10. Yang Gao, Qiming Sun, Jason Yu, Mario Motta, James McClain, Alec White, Austin Minnich, Garnet Chan.Electronic structure of bulk manganese oxide and nickel oxide from coupled cluster theory, Phys. Rev. B , 101 ,165138 (2020) , [ DOI:10.1103/PhysRevB.101.165138][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: GKC acknowledges support from Grant No. DE-SC0018140. Partial support for Y.G. was from Grant No. DE-SC0019330. A.F.W. was supported by MURI Grant No. FA9550-18-1-0095. J.M.Y. acknowledges support from NSF Grant No. DGE-1745301. Y.G. and A.J.M. acknowledge the support of ONR under Grant No. N00014-18- 1-2101
  11. Vibe Jakobsen, Elzbieta Trzop, Laurence Gavin, Emiel Dobbelaar, Shalinee Chikara, Xiaxin Ding, Kane Esien, Helge Müller-Bunz, Solveig Felton, Vivien Zapf, Eric Collet, Michael Carpenter, G. Morgan.Stress-induced Domain Wall Motion in a Ferroelastic Mn3+ Spin Crossover Complex, Angew. Chem. Int. Ed, 59 ,13305–13312 (2020) , [ DOI:10.1002/anie.202003041][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: We thank Science Foundation Ireland (SFI) for generous support via an Investigator Project Award (12/IP/1703 to G.G.M.). This research was also supported by the Irish Research Council GOIPG/2016/73 fellowship (V.B.J.). Travel grants for research visits to LANL, Cambridge and Rennes for V.B.J. were funded by Augustinus Fonden (grant no. 18‐0338), Oticon Fonden (grant no. 17‐3813), Reinholdt W. Jorck og Hustrus Fond (grant no. 18‐JI‐0573), P.A. Fiskers Fond, A.P. Møller og Hustru Chastine Mc‐Kinney Møllers Fond til almene Formaal and Christian og Ottilia Brorsons Rejselegat for yngre videnskabsmænd og kvinder. RUS facilities in Cambridge were funded by grants to M.A.C. from the Natural Environment Research Council of Great Britain (grant nos. NE/B505738/1 and NE/F17081/1) and from the Engineering and Physical Sciences Research Council (grant no. EP/I036079/1). The NHMFL facility at LANL is funded by the U.S. National Science Foundation through Cooperative Grant No. DMR‐1157490, the State of Florida, and the U.S. Department of Energy. Scientific work at LANL was supported by the Laboratory‐Directed Research and Development program (LDRD) followed by the Center for Molecular Magnetic Quantum Materials (M2QM), an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Basic Energy Sciences under Award DE SC0019330.
  12. Jie-Xiang Yu, Dian-Teng Chen, Jie Gu, Jia Chen, Jun Jiang, Long Zhang, Yue Yu, Xiao-Guang Zhang, Vivien Zapf, Hai-Ping Cheng.Three Jahn-Teller States of Matter in Spin-Crossover System Mn(taa), Phys. Rev. Lett. , 124 ,227201 (2020) , [ DOI:10.1103/PhysRevLett.124.227201][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was supported as part of the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. de-sc0019330. Computations were done using the utilities of National Energy Research Scientific Computing Center, the Extreme Science and Engineering Discovery Environment under No. TG-PHY170023 and University of Florida Research Computing systems
  13. Henry Schurkus, Dian-Teng Chen, Hai-Ping Cheng, Garnet Chan, John Stanton.Theoretical Prediction of Magnetic Exchange Coupling Constants from Broken-Symmetry Coupled Cluster Calculations, J. Chem. Phys. , 152 ,234115 (2020) , [ DOI:10.1063/1.5144696][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was supported as part of the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-SC0019330. Computations were performed at NERSC, UFRC, and on the Caltech HPC cluster. H.F.S. acknowledges funding from the European Union’s Framework Programme for Research and Innovation Horizon 2020 (2014–2020) under the Marie Skłodowska-Curie Grant Agreement No. 754388, and from LMUexcellent as part of LMU Munich’s funding as a University of Excellence within the framework of the German Excellence Strategy.
  14. Jia Chen, Cong Hu, John Stanton, Stephen Hill, Hai-Ping Cheng, Xiaoguang Zhang.Decoherence in Molecular Electron Spin Qubits: Insights from Quantum Many-Body Simulations, J. Phys. Chem. Lett., 11 ,2074–2078 (2020) , [ DOI:10.1021/acs.jpclett.0c00193][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was supported as part of the Center for Molecular Magnetic Quantum Materials (M2QM), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award DE-SC0019330. C.H. acknowledges the support from the NSF REU program under Grant DMR-1852138. Work performed at the National High Magnetic Field Laboratory is supported by the NSF (DMR-1644779) and the State of Florida.
  15. Javier Carmona-Espíndola, José Gázquez, Alberto Vela, Alberto Vela.Negative Electron Affinities and Derivative Discontinuity Contribution from a Generalized Gradient Approximation Exchange Functional, J. Phys. Chem. A, 124 ,1334-1342 (2020) , [ DOI:10.1021/acs.jpca.9b10956][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: We are grateful to Xiao Zheng and Weitao Yang for providing us the optimized geometries of the test set used in the present work. We thank the Laboratorio Nacional de Cómputo de Alto Desempeño for the use of their facilities through the Laboratorio de Supercómputo y Visualización of Universidad Autónoma Metropolitana-Iztapalapa. J.L.G. and A.V. were supported in part by Conacyt through Grants 237045 and Fronteras-867, respectively. S.B.T. was supported by U.S. Dept. of Energy Grant No. DE-SC0002139 and by DOE Energy Frontier Research Center Grant No. DE-SC0019330.
  16. A. Gaita-Ariño Coronado, F. Luis, S. Hill.Molecular spins for quantum computation, Nature Chemistry, 11 ,301-309 (2019) , [ DOI:10.1038/s41557-019-0232-y][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work has been supported by the COST Action MolSpin on Molecular Spintronics (Project 15128) and QUANTERA (SUMO project). E.C. and A.G.A. acknowledge the EU (ERC Advanced Grant Mol-2D 788222, ERC Consolidator Grant DECRESIM 647301), the Spanish MINECO (grants MAT2017-89993-R and CTQ2017-89528-P cofinanced by FEDER and Excellence Unit María de Maeztu MDM-2015-0538), and the Generalitat Valenciana (Prometeo Program of Excellence). A.G.A. acknowledges funding by the MINECO (Ramón y Cajal Program). F.L. acknowledges the Spanish MINECO (grant MAT2015-68204-R), the Gobierno de Aragón (grant E98-MOLCHIP). S.H. acknowledges support from the NSF (grant DMR-1610226), the Air Force Office of Scientific Research (AOARD Contract No. FA2386-17-1-4040) and the Department of Energy (grant DE-SC0019330). Work performed at the NHMFL was supported by the NSF (DMR-1644779) and by the State of Florida. We acknowledge S. Cardona-Serra and O. Roubeau for preparation of Fig. 1 and Fig. 2a–d, and Fig. 4, respectively.
  17. Andrew Barker, Conor Kelly, Irina Kühne, Stephen Hill, J. Krzystek, Paul Wix, Kane Esien, Solveig Felton, Helge Müller-Bunza, Grace Morgan.Spin state solvomorphism in a series of rare S = 1 manganese(III) complexes, Dalton Transactions, 48 ,15560 (2019) , [ DOI:10.1039/c9dt02476j][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: We thank Science Foundation Ireland (SFI) for generous support of an Investigator Project Award (12/IP/1703 to G. G. M). This research was also supported by the Irish Research Council GOIPG/2018/2510 (C. T. K.), GOIPG/2015/2713 (P. W.), GOIPD/2016/503 (I. A. K.), US Department of Energy DE-SC0019330 (S. H.), EU COST Actions CA15128 Molecular Spintronics (MOLSPIN), CM1305, Explicit Control over Spin-states in Technology and Biochemistry (ECOSTBio) and CA15107 Multi-Functional Nano-Carbon Composite Materials Network (MultiComp). We also thank University College Dublin (UCD) for their generous support via award of a UCD Advance PhD Supplemental Funding Grant (C. T. K. and G. G. M.). A portion of this work was performed at the National High Magnetic Field Laboratory, which is supported by the National Science Foundation Cooperative Agreement No. DMR-1644779 and the State of Florida. This work was also supported through award of an RSC Research Mobility Grant from the Royal Society of Chemistry (RSC) (I. A. K.).
  18. Shalinee Chikara, Jie Gu, X.-G. Zhang, Hai-Ping Cheng, Nathan Smythe, John Singleton, Brian Scott, Elizabeth Krenkel, Jim Eckert, Vivien Zapf.Magnetoelectric behavior via a spin state transition, Nature Communications , 10 ,4043 (2019) , [ DOI:10.1038/s41467-019-11967-3][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: We thank Drs. Eun Sang Choi, Minseong Li, and David Graf for their help with the experiments in DC fields and all the staff at the NHMFL. We also thank Cristian D. Batista and Shizeng Lin for extensive theoretical discussions. This work was supported as part of the Center for Molecular Magnetic Quantum Materials (M2QM), an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Basic Energy Sciences under Award DE SC0019330. The NHMFL facility in Tallahassee and at LANL is funded by the U.S. National Science Foundation through Cooperative Grant No. DMR-1157490, the State of Florida, and the U.S. Department of Energy. Scientific work at LANL was supported by the Laboratory-Directed Research and Development program (LDRD) followed by DOE DE-SC0019330. H.-P.C. and X.G.Z. acknowledge U.S. National Science Foundation DMREF-153440 for the first part of the theoretical work and DOE DE-SC0019330 for the completion of the theory. Work at Harvey Mudd College was supported by the Jean Perkins Foundation and by NSF award No. DMR 0421565.
  19. Daniel Mejía-Rodríguez, S.B. Trickey.Analysis of over-magnetization of elemental transition metal solids from the SCAN density functional, Physical Review B, 100 ,041113(R) (2019) , [ DOI:10.1103/PhysRevB.100.041113][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was supported by U.S. Department of Energy Grant No. DE-SC0002139. S.B.T. also was supported by U.S. Department of Energy Energy Frontier Research Center Grant No. DE-SC0019330.