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Center for Molecular Magnetic Quantum Materials

Publications, August 2022 – Present

Soley Supported by EFRC

  1. Christian Bunker, Silas Hoffman, Jie-Xiang Yu, Xiao-Guang Zhang, Hai-Ping Cheng.Scattering solution of an interacting Hamiltonian for the electronic control of molecular spin qubits, Physical Review A, 107 ,042423 (2023) , [ DOI:10.1103/PhysRevA.107.042423][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: We are grateful for helpful discussions with Garnet Chan and Eric Switzer. 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 the National Energy Research Scientific Computing Center and University of Florida Research Computing.
  2. Long Zhang, Anton Kozhevnikov, Thomas Schulthess, S. Trickey, Hai-Ping Cheng.All-electron APW+<i>lo</i> calculation of magnetic molecules with the SIRIUS domain-specific package, The Journal of Chemical Physics, 158 , (2023) , [ DOI:10.1063/5.0139497][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 the NERSC and the University of Florida Research Computer Center.
  3. Xuanyuan Jiang, Andrew Brooks, Shuanglong Liu, John Koptur-Palenchar, Yundi Quan, Richard Hennig, Hai-Ping Cheng, Xiaoguang Zhang, Arthur Hebard.Fabrication and Low-Temperature Characterization of Phthalocyanine Molecular Tunnel Heterojunctions, The Journal of Physical Chemistry C, TBD ,TBD (2023) , [ DOI:10.1021/acs.jpcc.3c02623][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: XRD assistance from Dr. Taehoon Kim and Dr. Khalil Abboud in the Center for X-ray Crystallography and Dr. Kristy Schepker in the Research Service Centers in the University of Florida is gratefully acknowledged. 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 DE-SC0019330.
  4. Ping Wang, Sandugash Yergeshbayeva, Xinsong Lin, Shubham Bisht, Miguel Gakiya-Teruya, Michael Shatruk.Structural and Magnetic Investigation of Cobalt Valence Tautomeric Complexes with Sulfur-Containing Ligands, Crystal Growth &amp; Design, 23 ,2384-2394 (2023) , [ DOI:10.1021/acs.cgd.2c01373][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 DESC0019330. The Rigaku Synergy-S single-crystal X-ray diffractometer used for crystallographic work was acquired through the NSF MRI program (CHE-1828362). The project also used resources provided by the X-ray Crystallography Center (FSU075000XRAY) and the Materials Characterization Laboratory (FSU075000MAC) at the Department of Chemistry and Biochemistry, Florida State University.
  5. Angel Albavera-Mata, Richard Hennig, S. Trickey.Transition Temperature for Spin-Crossover Materials with the Mean Value Ensemble Hubbard-<i>U</i> Correction, The Journal of Physical Chemistry A, 127 ,7646-7654 (2023) , [ DOI:10.1021/acs.jpca.3c03520][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.
  6. A. Gonis.Excited states in Hartree–Fock theory, Computational Materials Science, 226 ,112159 (2023) , [ DOI:10.1016/j.commatsci.2023.112159][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.
  7. Yue Yu, Xiaoliang Zhang, Sam Dillon, Jia Chen, Yiyuan Chen, Hai-Ping Cheng, Xiao-Guang Zhang.Ampere field fluctuation from acoustic phonons as a possible source of spin decoherence, Journal of Physics and Chemistry of Solids, 171 ,111000 (2022) , [ DOI:10.1016/j.jpcs.2022.111000][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, and used the University of Florida Research Computing Facility. All authors approved the version of the manuscript to be published.
  8. Angel Albavera-Mata, S. Trickey, Richard Hennig.Mean Value Ensemble Hubbard-U Correction for Spin-Crossover Molecules, The Journal of Physical Chemistry Letters, 13 ,12049 – 12054 (2022) , [ DOI:10.1021/acs.jpclett.2c03388][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.
  9. John Koptur-Palenchar, Miguel Gakiya-Teruya, Duy Le, Jun Jiang, Rui Zhang, Xuanyuan Jiang, Hai-Ping Cheng, Talat Rahman, Michael Shatruk, Xiao-Xiao Zhang.Thickness-dependent spin bistable transitions in single-crystalline molecular 2D material, npj 2D Materials and Applications, 6 ,59 (2022) , [ DOI:10.1038/s41699-022-00335-3][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.
  10. Jie-Xiang Yu, Jia Chen, Neil Sullivan, Hai-Ping Cheng.Dzyaloshinskii-Moriya interaction induced magnetoelectric coupling in a tetrahedral molecular spin-frustrated system, Physical Review B, 106 ,054412 (2022) , [ DOI:10.1103/PhysRevB.106.054412][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements:This paper 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. DESC0019330. Computations were performed at the National Energy Research Scientific Computing Center and the University of Florida Research Computing (UFRC) Center.
  11. N.S. Sullivan, M. Pilla, E.B. Genio, J.A. Hamida, K.A. Muttalib.Hierarchical relaxation in frustrated systems, Advances in Quantum Chemistry, ,303 – 325 (2022) , [ DOI:10.1016/bs.aiq.2022.07.002][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was supported as part of the University of Florida’s 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 Program under Award # DE-SC0019330.
  12. Xiaoguang Zhang, Yue Yu, Xiaoliang Zhang, Sam Dillon, Jia Chen, Yiyuan Chen, Hai-Ping Cheng.Ampere Field Fluctuation from Acoustic Phonons as a Possible Source of Spin Decoherence, SSRN Electronic Journal, 171 , (2022) , [ DOI:10.2139/ssrn.4044373][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was supported as part of the Center for Molec- ular Magnetic Quantum Materials, an Energy Frontier Re- search Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-SC0019330, and used the University of Florida Research Computing Facility.
  13. David Feller, John Stanton, Ernest Davidson.Atomic isotropic hyperfine properties for second row elements (Al–Cl), The Journal of Chemical Physics, 157 , (2022) , [ DOI:10.1063/5.0114858][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: The authors wish to thank Prof. Kirk Peterson for helpful discussions and assistance with some of the CFOUR calculations running on his computer cluster at Washington State University. JFS 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.

EFRC Primary

  1. M. Islam, Kushantha Withanage, C. Canali, Mark Pederson.Noncollinear first-principles studies of the spin-electric coupling in frustrated triangular molecular magnets, Physical Review B, 109 , (2024) , [ DOI:10.1103/physrevb.109.214407][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: M.F.I. and M.R.P. were supported as part of the Center for Molecular Magnetic Quantum Materials at the Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Grant No. DE-SC0019330. K.W.’s contribution to this work was supported by the CCS FLOSIC project under the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Grant No. DE-SC0018331. Work per- formed at Linnaeus University was supported by the School of Computer Science, Physics and Mathematics at Linnaeus University, the Swedish Research Council under Grants No. 621-2010-5119 and No. 621-2014-4785, by the Carl Tryggers Stiftelse through Grant No. CTS 14:178, and by the Nord- Forsk research network 080134 “Nanospintronics: theory and simulations.” Computational resources for early calculations have been provided by the Lunarc Center for Scientific and Technical Computing at Lund University. Final calculations were performed on the Jakar cluster at University of Texas at El Paso.
  2. M. Lewkowitz, J. Adams, N. Sullivan, Ping Wang, M. Shatruk, V. Zapf, Ali Arvij.Direct observation of electric field-induced magnetism in a molecular magnet, Scientific Reports, 13 ,2769 (2023) , [ DOI:10.1038/s41598-023-29840-1][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: We thank the University of Florida Physics Department machine shop for the fabrication of parts of the experimental cell. This work was supported as part of the University of Florida’s 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 Program under Award # DE-SC0019330. Part of VSZ’s effort was supported by the National High Magnetic Field Laboratory, funded by the US National Science Foundation, the Department of Energy and the State of Florida through the NSF Cooperative Grant No. DMR-1644779.
  3. Krishnendu Kundu, Jia Chen, Silas Hoffman, Jonathan Marbey, Dorsa Komijani, Yan Duan, Alejandro Gaita-Ariño, John Stanton, Xiaoguang Zhang, Hai-Ping Cheng, Stephen Hill.Electron-nuclear decoupling at a spin clock transition, Communications Physics, 6 ,38 (2023) , [ DOI:10.1038/s42005-023-01152-w][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: We are grateful to Eugenio Coronado and Shimon Vega for the insightful discussion, and we thank Haechan Park and James Fry for assistance in estimating the closest Ho–1H distances. The spectroscopic and theoretical work reported in this paper was supported 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. Experimental work performed at the National High Magnetic Field Laboratory is supported in part by the National Science Foundation (under DMR-1644779 and DMR-2128556) and the State of Florida. Synthesis of the HoW10 sample was supported by: the EU (ERC-2018-AdG-788222 MOL-2D, the QUANTERA project SUMO, and FET-OPEN grant 862893 FATMOLS); the Spanish MCIU (grant CTQ2017-89993 and PGC2018-099568-B-I00 co-financed by FEDER, grant MAT2017-89528; the Unit of excellence ‘Maríade Maeztu’ CEX2019-000919-M); and the Generalitat Valenciana (Prometeo Program of Excellence).
  4. Jeffrey Wrighton, Angel Albavera-Mata, Héctor Rodríguez, Tun Tan, Antonio Cancio, J. Dufty, S. Trickey.Some problems in density functional theory, Letters in Mathematical Physics, 113 , (2023) , [ DOI:10.1007/s11005-023-01649-z][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: We are indebted to an anonymous reviewer of the original manuscript for extensive comments that led to complete reshaping of our introductory discussion, for informing us of some references in the mathematical literature with which we were only dimly or not at all acquainted, and for stimulating us thereby to revise our presentation of several of the issues and questions. JWD, JW, and TST were supported by U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-SC0002139. SBT’s work on OFDFT was supported by that grant. ACC and HFR were supported by U.S. National Science Foundation grant DMR-1912618. SBT’s work on DFT fundamentals was supported by that grant. AAM 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. SBT’s work on fundamental issues related to spin and magnetic DFT was supported by that EFRC grant.
  5. Ashlyn Hale, Khalil Abboud, George Christou.Synthetic Factors Determining the Curvature and Nuclearity of the Giant Mn<sub>70</sub> and Mn<sub>84</sub> Clusters with a Torus Structure of ∼4 nm Diameter, Inorganic Chemistry, 62 ,6020-6031 (2023) , [ DOI:10.1021/acs.inorgchem.2c04520][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was supported by the U.S. National Science Foundation (Grant CHE-1900321) and 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. We thank the NSF for funding of the X-ray diffractometer through the grant CHE-1828064.
  6. Xindong Wang, Guanzhi Li, X.-G. Zhang.Solving Anderson Impurity Model by the Effective Hamiltonian Theory, The Journal of Physical Chemistry A, 127 ,2034-2040 (2023) , [ DOI:10.1021/acs.jpca.2c08423][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: XindongWangacknowledgesfinancialsupportfromSophyicsTechnologyand thanksProf.Hai-PingCheng,Dr. LiqinKe,Prof.K.-M.Ho,Dr. FengZhang,andDr. ZhuoYe forstimulatingdiscussions.GuanzhiLi andX.-G.Zhangaresupportedas partof the Centerfor MolecularMagneticQuantumMaterials,an EnergyFrontierResearchCenterfundedby the U.S. Departmentof Energy,Officeof Science,BasicEnergySciencesunderAwardNo. DE-SC0019330
  7. Henry Fitzhugh, James Furness, Mark Pederson, Juan Peralta, Jianwei Sun.Comparative Density Functional Theory Study of Magnetic Exchange Couplings in Dinuclear Transition-Metal Complexes, Journal of Chemical Theory and Computation, 19 ,5760-5772 (2023) , [ DOI:10.1021/acs.jctc.3c00336][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: H.C.F., J.W.F., and J.S. acknowledge the support of the U.S. DOE, Office of Science, Basic Energy Sciences grant no. DE-SC0019350 (core research). M.R.P. was supported by DOE-BES M2QM EFRC under award number DE-SC0019330. J.E.P. acknowledges support from the Office of Basic Energy Sciences, U.S. Department of Energy (grant DE-SC0005027). We thank Dimitrios Pantazis for his structure files.
  8. Eric Switzer, Xiao-Guang Zhang, Volodymyr Turkowski, Talat Rahman.Mapping spin interactions from conductance peak splitting in Coulomb blockade, Physical Review B, 108 , (2023) , [ DOI:10.1103/physrevb.108.174438][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: Linqing Peng, Xing Zhang, Garnet Chan.Fermionic Reduced Density Low-Rank Matrix Completion, Noise Filtering, and Measurement Reduction in Quantum Simulations, Journal of Chemical Theory and Computation, 19 ,9151-9160 (2023) , [ DOI:10.1021/acs.jctc.3c00851][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements:
  9. Huanchen Zhai, Seunghoon Lee, Zhi-Hao Cui, Lili Cao, Ulf Ryde, Garnet Chan.Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron–Sulfur Clusters, The Journal of Physical Chemistry A, 127 ,9974-9984 (2023) , [ DOI:10.1021/acs.jpca.3c06142][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements:
  10. Dmitry Skachkov, Shuang-Long Liu, Jia Chen, George Christou, Arthur Hebard, Xiao-Guang Zhang, Samuel Trickey, Hai-Ping Cheng.Dipole Switching by Intramolecular Electron Transfer in Single-Molecule Magnetic Complex [Mn12O12(O2CR)16(H2O)4], The Journal of Physical Chemistry A, TBD ,TBD (2022) , [ DOI:10.1021/acs.jpca.2c02585][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was supported as part of the Center for Molecular Magnetic Quantum Materials (M2 QM), an Energy Frontier Research Center (EFRC) 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. D.S. thanks Dr. Mykhaylo Krykunov for helpful discussion.
  11. Xiaoling Wang, Ashlyn Hale, Stephen Hill, George Christou.High-Field EPR Investigation and Detailed Modeling of the Magnetoanisotropy Tensor of an Unusual Mixed-Valent MnIV2MnIII2MnII Cluster, Applied Magnetic Resonance, 54 ,77 – 91 (2022) , [ DOI:10.1007/s00723-022-01517-4][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was supported 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. Synthetic work was supported by the National Science Foundation (CHE-1900321). Experimental work performed at the National High Magnetic Field Laboratory is supported in part by the National Science Foundation (under DMR-1644779) and the State of Florida.
  12. Magdalena Owczarek, Minseong Lee, Shuanglong Liu, Ella Blake, Chloe Taylor, Georgia Newman, James Eckert, Juan Leal, Troy Semelsberger, Hai‐Ping Cheng, Wanyi Nie, Vivien Zapf.Near‐Room‐Temperature Magnetoelectric Coupling via Spin Crossover in an Iron(II) Complex, Angewandte Chemie International Edition, 61 , (2022) , [ DOI:10.1002/anie.202214335][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was performed as part of the Center for Molecular Magnetic Quantum Materials (M2QM), an Energy Frontier Research Center (EFRC) funded by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences under Award DE-SC0019330 (M.L., S.L., X.-P.C., V.S.Z.). M.O. was funded by the Laboratory Directed Research and Development (LDRD) program of Los Alamos National Laboratory under the director’s funded postdoctoral fellowship (project 20190647PRD3) and then joined the Center for Molecular Magnetic Quantum Materials. Upon completion of M2QM, this project was briefly transitioned to the LDRD project “Scalable Molecular Framework Architectures for Qubit Control and State Transduction” (V.Z., M.L., M.O., W.N.; 20220047DR), however upon renewal of M2QM the project was able to return to original funding. Facilities were provided by the Center for Integrated Nanotechnologies, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science; and by National High Magnetic Field Laboratory, supported by the National Science Foundation through collaborative grant NSF DMR-1644779, the U.S. Department of Energy, and the State of Florida. Los Alamos National Laboratory, an affirmative action equal opportunity employer, is managed by Triad National Security, LLC for the U.S. Department of Energy’s NNSA, under contract 89233218CNA000001.

EFRC Secondary

  1. M. Islam, Kushantha Withanage, C. Canali, Mark Pederson.Noncollinear first-principles studies of the spin-electric coupling in frustrated triangular molecular magnets, Physical Review B, 109 , (2024) , [ DOI:10.1103/physrevb.109.214407][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: M.F.I. and M.R.P. were supported as part of the Center for Molecular Magnetic Quantum Materials at the Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Grant No. DE-SC0019330. K.W.’s contribution to this work was supported by the CCS FLOSIC project under the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Grant No. DE-SC0018331. Work per- formed at Linnaeus University was supported by the School of Computer Science, Physics and Mathematics at Linnaeus University, the Swedish Research Council under Grants No. 621-2010-5119 and No. 621-2014-4785, by the Carl Tryggers Stiftelse through Grant No. CTS 14:178, and by the Nord- Forsk research network 080134 “Nanospintronics: theory and simulations.” Computational resources for early calculations have been provided by the Lunarc Center for Scientific and Technical Computing at Lund University. Final calculations were performed on the Jakar cluster at University of Texas at El Paso.
  2. M. Lewkowitz, J. Adams, N. Sullivan, Ping Wang, M. Shatruk, V. Zapf, Ali Arvij.Direct observation of electric field-induced magnetism in a molecular magnet, Scientific Reports, 13 ,2769 (2023) , [ DOI:10.1038/s41598-023-29840-1][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: We thank the University of Florida Physics Department machine shop for the fabrication of parts of the experimental cell. This work was supported as part of the University of Florida’s 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 Program under Award # DE-SC0019330. Part of VSZ’s effort was supported by the National High Magnetic Field Laboratory, funded by the US National Science Foundation, the Department of Energy and the State of Florida through the NSF Cooperative Grant No. DMR-1644779.
  3. Krishnendu Kundu, Jia Chen, Silas Hoffman, Jonathan Marbey, Dorsa Komijani, Yan Duan, Alejandro Gaita-Ariño, John Stanton, Xiaoguang Zhang, Hai-Ping Cheng, Stephen Hill.Electron-nuclear decoupling at a spin clock transition, Communications Physics, 6 ,38 (2023) , [ DOI:10.1038/s42005-023-01152-w][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: We are grateful to Eugenio Coronado and Shimon Vega for the insightful discussion, and we thank Haechan Park and James Fry for assistance in estimating the closest Ho–1H distances. The spectroscopic and theoretical work reported in this paper was supported 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. Experimental work performed at the National High Magnetic Field Laboratory is supported in part by the National Science Foundation (under DMR-1644779 and DMR-2128556) and the State of Florida. Synthesis of the HoW10 sample was supported by: the EU (ERC-2018-AdG-788222 MOL-2D, the QUANTERA project SUMO, and FET-OPEN grant 862893 FATMOLS); the Spanish MCIU (grant CTQ2017-89993 and PGC2018-099568-B-I00 co-financed by FEDER, grant MAT2017-89528; the Unit of excellence ‘Maríade Maeztu’ CEX2019-000919-M); and the Generalitat Valenciana (Prometeo Program of Excellence).
  4. Jeffrey Wrighton, Angel Albavera-Mata, Héctor Rodríguez, Tun Tan, Antonio Cancio, J. Dufty, S. Trickey.Some problems in density functional theory, Letters in Mathematical Physics, 113 , (2023) , [ DOI:10.1007/s11005-023-01649-z][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: Acknowledgements: We are indebted to an anonymous reviewer of the original manuscript for extensive comments that led to complete reshaping of our introductory discussion, for informing us of some references in the mathematical literature with which we were only dimly or not at all acquainted, and for stimulating us thereby to revise our presentation of several of the issues and questions. JWD, JW, and TST were supported by U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-SC0002139. SBT’s work on OFDFT was supported by that grant. ACC and HFR were supported by U.S. National Science Foundation grant DMR-1912618. SBT’s work on DFT fundamentals was supported by that grant. AAM 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. SBT’s work on fundamental issues related to spin and magnetic DFT was supported by that EFRC grant.
  5. Ashlyn Hale, Khalil Abboud, George Christou.Synthetic Factors Determining the Curvature and Nuclearity of the Giant Mn<sub>70</sub> and Mn<sub>84</sub> Clusters with a Torus Structure of ∼4 nm Diameter, Inorganic Chemistry, 62 ,6020-6031 (2023) , [ DOI:10.1021/acs.inorgchem.2c04520][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was supported by the U.S. National Science Foundation (Grant CHE-1900321) and 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. We thank the NSF for funding of the X-ray diffractometer through the grant CHE-1828064.
  6. Xindong Wang, Guanzhi Li, X.-G. Zhang.Solving Anderson Impurity Model by the Effective Hamiltonian Theory, The Journal of Physical Chemistry A, 127 ,2034-2040 (2023) , [ DOI:10.1021/acs.jpca.2c08423][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: XindongWangacknowledgesfinancialsupportfromSophyicsTechnologyand thanksProf.Hai-PingCheng,Dr. LiqinKe,Prof.K.-M.Ho,Dr. FengZhang,andDr. ZhuoYe forstimulatingdiscussions.GuanzhiLi andX.-G.Zhangaresupportedas partof the Centerfor MolecularMagneticQuantumMaterials,an EnergyFrontierResearchCenterfundedby the U.S. Departmentof Energy,Officeof Science,BasicEnergySciencesunderAwardNo. DE-SC0019330
  7. Henry Fitzhugh, James Furness, Mark Pederson, Juan Peralta, Jianwei Sun.Comparative Density Functional Theory Study of Magnetic Exchange Couplings in Dinuclear Transition-Metal Complexes, Journal of Chemical Theory and Computation, 19 ,5760-5772 (2023) , [ DOI:10.1021/acs.jctc.3c00336][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: H.C.F., J.W.F., and J.S. acknowledge the support of the U.S. DOE, Office of Science, Basic Energy Sciences grant no. DE-SC0019350 (core research). M.R.P. was supported by DOE-BES M2QM EFRC under award number DE-SC0019330. J.E.P. acknowledges support from the Office of Basic Energy Sciences, U.S. Department of Energy (grant DE-SC0005027). We thank Dimitrios Pantazis for his structure files.
  8. Eric Switzer, Xiao-Guang Zhang, Volodymyr Turkowski, Talat Rahman.Mapping spin interactions from conductance peak splitting in Coulomb blockade, Physical Review B, 108 , (2023) , [ DOI:10.1103/physrevb.108.174438][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements:
  9. Linqing Peng, Xing Zhang, Garnet Chan.Fermionic Reduced Density Low-Rank Matrix Completion, Noise Filtering, and Measurement Reduction in Quantum Simulations, Journal of Chemical Theory and Computation, 19 ,9151-9160 (2023) , [ DOI:10.1021/acs.jctc.3c00851][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: Huanchen Zhai, Seunghoon Lee, Zhi-Hao Cui, Lili Cao, Ulf Ryde, Garnet Chan.Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron–Sulfur Clusters, The Journal of Physical Chemistry A, 127 ,9974-9984 (2023) , [ DOI:10.1021/acs.jpca.3c06142][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements:
  10. Dmitry Skachkov, Shuang-Long Liu, Jia Chen, George Christou, Arthur Hebard, Xiao-Guang Zhang, Samuel Trickey, Hai-Ping Cheng.Dipole Switching by Intramolecular Electron Transfer in Single-Molecule Magnetic Complex [Mn12O12(O2CR)16(H2O)4], The Journal of Physical Chemistry A, TBD ,TBD (2022) , [ DOI:10.1021/acs.jpca.2c02585][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was supported as part of the Center for Molecular Magnetic Quantum Materials (M2 QM), an Energy Frontier Research Center (EFRC) 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. D.S. thanks Dr. Mykhaylo Krykunov for helpful discussion.
  11. Xiaoling Wang, Ashlyn Hale, Stephen Hill, George Christou.High-Field EPR Investigation and Detailed Modeling of the Magnetoanisotropy Tensor of an Unusual Mixed-Valent MnIV2MnIII2MnII Cluster, Applied Magnetic Resonance, 54 ,77 – 91 (2022) , [ DOI:10.1007/s00723-022-01517-4][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was supported 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. Synthetic work was supported by the National Science Foundation (CHE-1900321). Experimental work performed at the National High Magnetic Field Laboratory is supported in part by the National Science Foundation (under DMR-1644779) and the State of Florida.
  12. Magdalena Owczarek, Minseong Lee, Shuanglong Liu, Ella Blake, Chloe Taylor, Georgia Newman, James Eckert, Juan Leal, Troy Semelsberger, Hai‐Ping Cheng, Wanyi Nie, Vivien Zapf.Near‐Room‐Temperature Magnetoelectric Coupling via Spin Crossover in an Iron(II) Complex, Angewandte Chemie International Edition, 61 , (2022) , [ DOI:10.1002/anie.202214335][Center for Molecular Magnetic Quantum Materials (M2QM)]Acknowledgements: This work was performed as part of the Center for Molecular Magnetic Quantum Materials (M2QM), an Energy Frontier Research Center (EFRC) funded by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences under Award DE-SC0019330 (M.L., S.L., X.-P.C., V.S.Z.). M.O. was funded by the Laboratory Directed Research and Development (LDRD) program of Los Alamos National Laboratory under the director’s funded postdoctoral fellowship (project 20190647PRD3) and then joined the Center for Molecular Magnetic Quantum Materials. Upon completion of M2QM, this project was briefly transitioned to the LDRD project “Scalable Molecular Framework Architectures for Qubit Control and State Transduction” (V.Z., M.L., M.O., W.N.; 20220047DR), however upon renewal of M2QM the project was able to return to original funding. Facilities were provided by the Center for Integrated Nanotechnologies, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science; and by National High Magnetic Field Laboratory, supported by the National Science Foundation through collaborative grant NSF DMR-1644779, the U.S. Department of Energy, and the State of Florida. Los Alamos National Laboratory, an affirmative action equal opportunity employer, is managed by Triad National Security, LLC for the U.S. Department of Energy’s NNSA, under contract 89233218CNA000001.