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Publications 2019-2025

All M2QM Publications

2025

  1. Bisht, S. Liu, K. Thangavel, D.J. Mondal, X. Lin, S. Yergeshbayeva, S. Hill, H.-P. Cheng, M. Shatruk. Structural and magnetic studies of a discrete tetranuclear complex featuring an oxalato-bridged Ni3IICrIII cluster. Cryst. Growth Des. 25, 5834-5844 (2025); https://doi.org/10.1021/acs.cgd.5c00236.
  2. Li, Y. Zhang, A. Bahri, X. Zhang, C. Jia. Altermagnetism and strain induced altermagnetic transition in Cairo pentagonal monolayer. npj Quant. Mater. 10, 83 (2025); https://doi.org/10.1038/s41535-025-00793-0.
  3. Gakiya-Teruya, R. Stewart, L. Peng, S. Liu, C. Li, H.-P. Cheng, G.K.-L. Chan, S. Hill, M. Shatruk. A 54.6 GHz clock transition in Ho3+ electron spin qubits assembled into a metal–organic framework. J. Am. Chem. Soc. 147, 24068-24076 (2025); https://doi.org/10.1021/jacs.5c07796.
  4. Phan, K.T.T. Thai, N. Funakoshi, H.T.T. Tran, M. Yamashita, M. Shatruk. A strongly hydrogen-bonded one-dimensional high-spin dinuclear Fe(II) complex. Dalton Trans. (2025); https://doi.org/10.1039/D5DT01007A.
  5. Ahmed, R. Nabi, X. Zhang, D.J. Darensbourg. Ladder-type 1D coordination polymer of Dy(III): synthesis and investigation of magnetic behaviour. CrystEngComm 27, 4508-4515 (2025); https://doi.org/10.1039/D5CE00491H.
  6. H. Hsu, C. Jia, E.Z. Zhang, D. Jost, B. Moritz, R. Hackl, T.P. Devereaux. Detection of chiral spin fluctuations driven by frustration in Mott insulators. Phys. Rev. B 111, 205115 (2025); https://doi.org/10.1103/PhysRevB.111.205115.
  7. Albavera-Mata, P. Prakash, J.B. Gibson, E. Fonseca, S. Ren, X.-G. Zhang, H.-P. Cheng, M. Shatruk, S.B. Trickey, R.G. Hennig. Discovery of spin-crossover materials with equivariant graph neural networks and relevance-based classification. J. Chem. Theory Comput. 21, 3913-3921 (2025); https://doi.org/10.1021/acs.jctc.4c01690.
  8. Hill. Making qubits from magnetic molecules. Physics Today 78, 38-45 (2025); https://doi.org/10.1063/pt.keiz.kcmn.
  9. Li, Q. Sun, X. Zhang, G.K.-L. Chan. Introducing GPU acceleration into the Python-based simulations of chemistry framework. J. Phys. Chem. A 129, 1459-1468 (2025); https://doi.org/10.1021/acs.jpca.4c05876.
  10. R. Nichols, G. Li, Y. Yu, J. Jiang, A. O’Hara, G.D. Barmparis, S.T. Pantelides, X.G. Zhang. Multiphonon carrier capture by defects in semiconductors. Phys. Rev. B 111, 045201 (2025); https://doi.org/10.1103/PhysRevB.111.045201.

 

2024

 

  1. H. Vincent, D. Lubert-Perquel, S. Hill, J.R. Long. Ferromagnetic exchange and slow magnetic relaxation in cobalt bis(1,2-dithiolene)-bridged dilanthanide Complexes. Inorg. Chem. 63, 24150-24156 (2024); https://doi.org/10.1021/acs.inorgchem.4c03828.
  2. Albavera-Mata, S. Liu, H.-P. Cheng, R.G. Hennig, S.B. Trickey. Magnetic and thermodynamic computations for supramolecular assemblies between a Cr(III) and Fe(III) single-ion magnet and an Fe(II) spin-crossover complex. J. Phys. Chem. A 128, 10929-10935 (2024); https://doi.org/10.1021/acs.jpca.4c06723.
  3. P. Wampler, S. Liu, D.J. Mondal, M. Owczarek, S. Zhang, P. Wang, M. Gakiya-Teruya, M. Lee, H.-P. Cheng, M. Shatruk, V.S. Zapf. Magnetoelectric coupling in a Mn4Na–organic complex under pulsed magnetic fields up to 73 T. J. Am. Chem. Soc. 146, 32383-32391 (2024); https://doi.org/10.1021/jacs.4c07759.
  4. P. Phillips, S. Yazdani, J. Soruco, J. Oles, T.K. Ekanyaka, E. Mishra, P. Wang, M. Zaid Zaz, J. Liu, A.T. N’Diaye, M. Shatruk, P.A. Dowben, R. Cheng. Conductance fluctuations in cobalt valence tautomer molecular thin films. Dalton Trans. 53, 17571-17580 (2024); https://doi.org/10.1039/D4DT02213K.
  5. Anastassiades, D.I. Alexandropoulos, A. Hale, G. Christou, S.P. Perlepes, A.J. Tasiopoulos. A [Mn8] defective supertetrahedron T3 and its dimeric [Mn16] analogue. Cryst. Growth Des. 24, 9076-9083 (2024); https://doi.org/10.1021/acs.cgd.4c01100.
  6. Rios-Vargas, X. Shao, S.B. Trickey, M. Pavanello. Effective Wang-Teter kernels for improved orbital-free density functional theory simulations. Phys. Rev. B 110, 085129 (2024); https://doi.org/10.1103/PhysRevB.110.085129.
  7. F. Islam, K.P.K. Withanage, C.M. Canali, M.R. Pederson. Noncollinear first-principles studies of the spin-electric coupling in frustrated triangular molecular magnets. Phys. Rev. B 109, 214407 (2024); https://doi.org/10.1103/PhysRevB.109.214407.
  8. Stewart, A.B. Canaj, S. Liu, E. Regincós Martí, A. Celmina, G. Nichol, H.-P. Cheng, M. Murrie, S. Hill. Engineering clock transitions in molecular lanthanide complexes. J. Am. Chem. Soc. 146, 11083-11094 (2024); https://doi.org/10.1021/jacs.3c09353.

 

2023

 

  1. Hooshmand, J.G. Bravo Flores, M.R. Pederson. Orbital dependent complications for close vs well-separated electrons in diradicals. J. Chem. Phys. 159, 234121 (2023); https://doi.org/10.1063/5.0174061.
  2. Zhai, H.R. Larsson, S. Lee, Z.-H. Cui, T. Zhu, C. Sun, L. Peng, R. Peng, K. Liao, J. Tölle, J. Yang, S. Li, G.K.-L. Chan. Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond. J. Chem. Phys. 159, 234801 (2023); https://doi.org/10.1063/5.0180424.
  3. Peng, X. Zhang, G.K.-L. Chan. Fermionic reduced density low-rank matrix completion, noise filtering, and measurement reduction in quantum simulations. J. Chem. Theory Comput. 19, 9151-9160 (2023); https://doi.org/10.1021/acs.jctc.3c00851.
  4. D. Switzer, X.-G. Zhang, V. Turkowski, T.S. Rahman. Mapping spin interactions from conductance peak splitting in Coulomb blockade. Phys. Rev. B 108, 174438 (2023); https://doi.org/10.1103/PhysRevB.108.174438.
  5. Zhai, S. Lee, Z.-H. Cui, L. Cao, U. Ryde, G.K.-L. Chan. Multireference protonation energetics of a dimeric model of nitrogenase iron–sulfur clusters. J. Phys. Chem. A 127, 9974-9984 (2023); https://doi.org/10.1021/acs.jpca.3c06142.
  6. Albavera-Mata, R.G. Hennig, S.B. Trickey. Transition temperature for spin-crossover materials with the mean value ensemble Hubbard-U correction. J. Phys. Chem. A 127, 7646-7654 (2023); https://doi.org/10.1021/acs.jpca.3c03520.
  7. Jiang, A. Brooks, S. Liu, J. Koptur-Palenchar, Y. Quan, R.G. Hennig, H.-P. Cheng, X. Zhang, A.F. Hebard. Fabrication and low-temperature characterization of phthalocyanine molecular tunnel heterojunctions. J. Phys. Chem. C 127, 17473-17481 (2023); https://doi.org/10.1021/acs.jpcc.3c02623.
  8. C. Fitzhugh, J.W. Furness, M.R. Pederson, J.E. Peralta, J. Sun. Comparative density functional theory study of magnetic exchange couplings in dinuclear transition-metal complexes. J. Chem. Theory Comput. 19, 5760-5772 (2023); https://doi.org/10.1021/acs.jctc.3c00336.
  9. Zhang, A. Kozhevnikov, T. Schulthess, S.B. Trickey, H.-P. Cheng. All-electron APW+lo calculation of magnetic molecules with the SIRIUS domain-specific package. J. Chem. Phys. 158, 234801 (2023); https://doi.org/10.1063/5.0139497.
  10. Dubroca, X. Wang, F. Mentink-Vigier, B. Trociewitz, M. Starck, D. Parker, M.S. Sherwin, S. Hill, J. Krzystek. Terahertz EPR spectroscopy using a 36-tesla high-homogeneity series-connected hybrid magnet. J. Magn. Resonance 353, 107480 (2023); https://doi.org/10.1016/j.jmr.2023.107480.
  11. F. Nossa, M.F. Islam, M.R. Pederson, C.M. Canali. Electric control of spin states in frustrated triangular molecular magnets. Phys. Rev. B 107, 245402 (2023); https://doi.org/10.1103/PhysRevB.107.245402.
  12. Gonis. Excited states in Hartree–Fock theory. Comput. Mater. Sci. 226, 112159 (2023); https://doi.org/10.1016/j.commatsci.2023.112159.
  13. Yazback, S. Liu, M. Shatruk, G. Christou, H.-P. Cheng. Search for toroidal ground state and magnetoelectric effects in molecular spin triangles with antiferromagnetic exchange. J. Phys. Chem. A 127, 3814-3823 (2023); https://doi.org/10.1021/acs.jpca.3c00942.
  14. F. White, C. Li, X. Zhang, G.K.-L. Chan. Quantum harmonic free energies for biomolecules and nanomaterials. Nat. Comput. Sci. 3, 328-333 (2023); https://doi.org/10.1038/s43588-023-00432-3.
  15. Bunker, S. Hoffman, J.-X. Yu, X.-G. Zhang, H.-P. Cheng. Scattering solution of an interacting Hamiltonian for the electronic control of molecular spin qubits. Phys. Rev. A 107, 042423 (2023); https://doi.org/10.1103/PhysRevA.107.042423.
  16. Wrighton, A. Albavera-Mata, H.F. Rodríguez, T.S. Tan, A.C. Cancio, J.W. Dufty, S.B. Trickey. Some problems in density functional theory. Lett. Math. Phys. 113, 41 (2023); https://doi.org/10.1007/s11005-023-01649-z.
  17. R. Hale, K.A. Abboud, G. Christou. Synthetic factors determining the curvature and nuclearity of the giant Mn70 and Mn84 clusters with a torus structure of ∼4 nm diameter. Inorg. Chem. 62, 6020-6031 (2023); https://doi.org/10.1021/acs.inorgchem.2c04520.
  18. Wang, S. Yergeshbayeva, X. Lin, S. Bisht, M. Gakiya-Teruya, M. Shatruk. Structural and magnetic investigation of cobalt valence tautomeric complexes with sulfur-containing ligands. Cryst. Growth Des. 23, 2384-2394 (2023); https://doi.org/10.1021/acs.cgd.2c01373.
  19. R. Pederson, A.I. Johnson, K.P.K. Withanage, S. Dolma, G.B. Flores, Z. Hooshmand, K. Khandal, P.O. Lasode, T. Baruah, K.A. Jackson. Downward quantum learning from element 118: Automated generation of Fermi–Löwdin orbitals for all atoms. J. Chem. Phys. 158, 084101 (2023); https://doi.org/10.1063/5.0135089.
  20. Kundu, J. Chen, S. Hoffman, J. Marbey, D. Komijani, Y. Duan, A. Gaita-Ariño, J. Stanton, X. Zhang, H.-P. Cheng, S. Hill. Electron-nuclear decoupling at a spin clock transition. Commun. Phys. 6, 38 (2023); https://doi.org/10.1038/s42005-023-01152-w.
  21. Lewkowitz, J. Adams, N.S. Sullivan, P. Wang, M. Shatruk, V. Zapf, A.S. Arvij. Direct observation of electric field-induced magnetism in a molecular magnet. Sci. Rep. 13, 2769 (2023); https://doi.org/10.1038/s41598-023-29840-1.
  22. Wang, G. Li, X.G. Zhang. Solving Anderson impurity model by the effective Hamiltonian theory. J. Phys. Chem. A 127, 2034-2040 (2023); https://doi.org/10.1021/acs.jpca.2c08423.

 

2022

 

  1. Albavera-Mata, S.B. Trickey, R.G. Hennig. Mean value ensemble Hubbard-U correction for spin-crossover molecules. J. Phys. Chem. Lett. 13, 12049-12054 (2022); https://doi.org/10.1021/acs.jpclett.2c03388.
  2. Wang, A.R. Hale, S. Hill, G. Christou. High-field EPR investigation and detailed modeling of the magnetoanisotropy tensor of an unusual mixed-valent Mn2IVMn2IIIMnII cluster. Appl. Magn. Reson. 54, 77-91 (2023); https://doi.org/10.1007/s00723-022-01517-4.
  3. Owczarek, M. Lee, S. Liu, E.R. Blake, C.S. Taylor, G.A. Newman, J.C. Eckert, J.H. Leal, T.A. Semelsberger, H.-P. Cheng, W. Nie, V.S. Zapf. Near-room-temperature magnetoelectric coupling via spin crossover in an iron(II) complex. Angew. Chem. Int. Ed. 61, e202214335 (2022); https://doi.org/10.1002/anie.202214335.
  4. S. Armenis, G.P. Bakali, C.L. Brantley, C.P. Raptopoulou, V. Psycharis, L. Cunha-Silva, G. Christou, T.C. Stamatatos. A family of mono-, di-, and tetranuclear DyIII complexes bearing the ligand 2,6-diacetylpyridine bis(picolinoylhydrazone) and exhibiting slow relaxation of magnetization. Dalton Trans. 51, 18077-18089 (2022); https://doi.org/10.1039/D2DT02921A.
  5. Feller, J.F. Stanton, E.R. Davidson. Atomic isotropic hyperfine properties for second row elements (Al–Cl). J. Chem. Phys. 157, 126101 (2022); https://doi.org/10.1063/5.0114858.
  6. Yu, X. Zhang, S. Dillon, J. Chen, Y. Chen, H.-P. Cheng, X.-G. Zhang. Ampere field fluctuation from acoustic phonons as a possible source of spin decoherence. J. Phys. Chem. Solids 171, 111000 (2022); https://doi.org/10.1016/j.jpcs.2022.111000.
  7. -H. Cui, H. Zhai, X. Zhang, G.K.-L. Chan. Systematic electronic structure in the cuprate parent state from quantum many-body simulations. Science 377, 1192-1198 (2022); https://doi.org/10.1126/science.abm2295.
  8. Koptur-Palenchar, M. Gakiya-Teruya, D. Le, J. Jiang, R. Zhang, X. Jiang, H.-P. Cheng, T.S. Rahman, M. Shatruk, X.-X. Zhang. Thickness-dependent spin bistable transitions in single-crystalline molecular 2D material. npj 2D Mater. Appl. 6, 59 (2022); https://doi.org/10.1038/s41699-022-00335-3.
  9. -X. Yu, J. Chen, N. Sullivan, H.-P. Cheng. Dzyaloshinskii-Moriya interaction induced magnetoelectric coupling in a tetrahedral molecular spin-frustrated system. Phys. Rev. B 106, 054412 (2022); https://doi.org/10.1103/PhysRevB.106.054412.
  10. Skachkov, S.-L. Liu, J. Chen, G. Christou, A.F. Hebard, X.-G. Zhang, S.B. Trickey, H.-P. Cheng. Dipole switching by intramolecular electron transfer in single-molecule magnetic complex [Mn12O12(O2CR)16(H2O)4]. J. Phys. Chem. A 126, 5265-5272 (2022); https://doi.org/10.1021/acs.jpca.2c02585.
  11. D. Switzer, X.G. Zhang, T.S. Rahman. Electronic control and switching of entangled spin state using anisotropy and exchange in the three-particle paradigm. J. Phys. Commun. 6, 075007 (2022); https://doi.org/10.1088/2399-6528/ac7e1d.
  12. Ko, S. Hus, H. Kim, J.S. Kim, X.-G. Zhang, A.-P. Li. Resistivity of surface steps in bulk-insulating topological insulators. Front. Mater. 9, 887484 (2022); https://doi.org/10.3389/fmats.2022.887484.
  13. Park, S. Liu, J.N. Fry, H.-P. Cheng. First-principles study of bilayer polymeric manganese phthalocyanine. Phys. Rev. B 105, 195408 (2022); https://doi.org/10.1103/PhysRevB.105.195408.
  14. Lee. Magnetic phase diagram of A2[FeCl5(H2O)] (A = K, Rb, NH4). J. Magn. Magn. Mater. 555, 169302 (2022); https://doi.org/10.1016/j.jmmm.2022.169302.
  15. Chen, H.-P. Cheng, J.K. Freericks. Low-depth unitary coupled cluster theory for quantum computation. J. Chem. Theory Comput. 18, 2193-2198 (2022); https://doi.org/10.1021/acs.jctc.1c01026.
  16. -T. Chen, P. Helms, A.R. Hale, M. Lee, C. Li, J. Gray, G. Christou, V.S. Zapf, G.K.-L. Chan, H.-P. Cheng. Using hyperoptimized tensor networks and first-principles electronic structure to simulate the experimental properties of the giant {Mn84} torus. J. Phys. Chem. Lett. 13, 2365-2370 (2022); https://doi.org/10.1021/acs.jpclett.2c00354.
  17. Hoffman, Y. Chen, H.-P. Cheng, X.G. Zhang. Universal quantum operation of spin-3/2 Blume-Capel chains. Phys. Rev. A 105, 032604 (2022); https://doi.org/10.1103/PhysRevA.105.032604.
  18. Zhang, A. Kozhevnikov, T. Schulthess, H.-P. Cheng, S.B. Trickey. Performance enhancement of APW+lo calculations by simplest separation of concerns. Computation 10, 43 (2022); https://doi.org/10.3390/computation10030043.
  19. Mejía-Rodríguez, A. Albavera-Mata, E. Fonseca, D.-T. Chen, H.P. Cheng, R.G. Hennig, S.B. Trickey. Barriers to predictive high-throughput screening for spin-crossover. Comput. Mater. Sci. 206, 111161 (2022); https://doi.org/10.1016/j.commatsci.2021.111161.
  20. Ren, E. Fonseca, W. Perry, H.-P. Cheng, X.-G. Zhang, R.G. Hennig. Ligand optimization of exchange interaction in Co(II) dimer single molecule magnet by machine learning. J. Phys. Chem. A 126, 529-535 (2022); https://doi.org/10.1021/acs.jpca.1c08950.
  21. Chen, H.-P. Cheng, J.K. Freericks. Flexibility of the factorized form of the unitary coupled cluster Ansatz. J. Chem. Phys. 156, 044106 (2022); https://doi.org/10.1063/5.0074311.
  22. H. Gamage, J.K. Clark, M. Yazback, H.-P. Cheng, M. Shatruk, K. Kovnir. Solvothermal synthesis of [Cr7S8(en)8Cl2]Cl3⋅2H2O with magnetically frustrated [Cr7S8]5+ double-cubes. Chem. Eur. J. 28, e202103761 (2022); https://doi.org/10.1002/chem.202103761.
  23. Feller, J.F. Stanton, E.R. Davidson. Atomic isotropic hyperfine properties for first row elements (B–F) revisited. J. Chem. Phys. 156, 034304 (2022); https://doi.org/10.1063/5.0080155.
  24. Liu, M. Yazback, J.N. Fry, X.-G. Zhang, H.-P. Cheng. Single-molecule magnet Mn12 on GaAs-supported graphene: gate field effects from first principles. Phys. Rev. B 105, 035401 (2022); https://doi.org/10.1103/PhysRevB.105.035401.
  25. S. Sullivan, M. Pilla, E.B. Genio, J.A. Hamida, K.A. Muttalib. Hierarchical relaxation in frustrated systems. In Advances in Quantum Chemistry, Oddershede, J.; Brändas, E. J., Eds. Academic Press: 2022; Vol. 85, pp. 303-325; https://doi.org/10.1016/bs.aiq.2022.07.002.
  26. B. Jakobsen, E. Trzop, E. Dobbelaar, L.C. Gavin, S. Chikara, X. Ding, M. Lee, K. Esien, H. Müller-Bunz, S. Felton, E. Collet, M.A. Carpenter, V.S. Zapf, G.G. Morgan. Domain wall dynamics in a ferroelastic spin crossover complex with giant magnetoelectric coupling. J. Am. Chem. Soc. 144, 195-211 (2022); https://doi.org/10.1021/jacs.1c08214.
  27. K. Ekanayaka, P. Wang, S. Yazdani, J.P. Phillips, E. Mishra, A.S. Dale, A.T. N’Diaye, C. Klewe, P. Shafer, J. Freeland, R. Streubel, J.P. Wampler, V. Zapf, R. Cheng, M. Shatruk, P.A. Dowben. Evidence of dynamical effects and critical field in a cobalt spin crossover complex. Chem. Commun. 58, 661-664 (2022); https://doi.org/10.1039/D1CC05309D.
  28. Dobbelaar, V.B. Jakobsen, E. Trzop, M. Lee, S. Chikara, X. Ding, H. Müller-Bunz, K. Esien, S. Felton, M.A. Carpenter, E. Collet, G.G. Morgan, V.S. Zapf. Thermal and magnetic field switching in a two-step hysteretic MnIII spin crossover compound coupled to symmetry breakings. Angew. Chem. Int. Ed. 61, e202114021 (2022); https://doi.org/10.1002/anie.202114021.

 

2021

 

  1. D. Switzer, X.-G. Zhang, T.S. Rahman. Anisotropy-exchange resonance as a mechanism for entangled state switching. Phys. Rev. A 104, 052434 (2021); https://doi.org/10.1103/PhysRevA.104.052434.
  2. Hooshmand, J.-X. Yu, H.-P. Cheng, M.R. Pederson. Electronic control of strong magnetic anisotropy in Co-based single-molecule magnets. Phys. Rev. B 104, 134411 (2021); https://doi.org/10.1103/PhysRevB.104.134411.
  3. Le, T. Jiang, M. Gakiya-Teruya, M. Shatruk, T.S. Rahman. On stabilizing spin crossover molecule [Fe(tBu2qsal)2] on suitable supports: insights from ab initio studies. J. Phys. Condens. Matter 33, 385201 (2021); https://doi.org/10.1088/1361-648x/ac0beb.
  4. Gakiya-Teruya, X. Jiang, D. Le, Ö. Üngör, A.J. Durrani, J.J. Koptur-Palenchar, J. Jiang, T. Jiang, M.W. Meisel, H.-P. Cheng, X.-G. Zhang, X.-X. Zhang, T.S. Rahman, A.F. Hebard, M. Shatruk. Asymmetric design of spin-crossover complexes to increase the volatility for surface deposition. J. Am. Chem. Soc. 143, 14563-14572 (2021); https://doi.org/10.1021/jacs.1c04598.
  5. Ye, G.K.-L. Chan. Constructing tensor network influence functionals for general quantum dynamics. J. Chem. Phys. 155, 044104 (2021); https://doi.org/10.1063/5.0047260.
  6. Skachkov, S.-L. Liu, Y. Wang, X.-G. Zhang, H.-P. Cheng. First-principles theory for Schottky barrier physics. Phys. Rev. B 104, 045429 (2021); https://doi.org/10.1103/PhysRevB.104.045429.
  7. Brooks, T. Jiang, S. Liu, D. Le, T.S. Rahman, H.-P. Cheng, X.-G. Zhang. Modeling carrier mobility in graphene as a sensitive probe of molecular magnets. Phys. Rev. B 103, 245423 (2021); https://doi.org/10.1103/PhysRevB.103.245423.
  8. -T. Chen, J. Chen, X.-G. Li, G. Christou, S. Hill, X.-G. Zhang, H.-P. Cheng. Long-range magnetic exchange pathways in complex clusters from first principles. J. Phys. Chem. C 125, 11124-11131 (2021); https://doi.org/10.1021/acs.jpcc.1c00706.
  9. B. Jakobsen, S. Chikara, J.-X. Yu, E. Dobbelaar, C.T. Kelly, X. Ding, F. Weickert, E. Trzop, E. Collet, H.-P. Cheng, G.G. Morgan, V.S. Zapf. Giant magnetoelectric coupling and magnetic-field-induced permanent switching in a spin crossover Mn(III) complex. Inorg. Chem. 60, 6167-6175 (2021); https://doi.org/10.1021/acs.inorgchem.0c02789.
  10. Deb, S. Hoffman, D. Loss, J. Klinovaja. Yu-Shiba-Rusinov states and ordering of magnetic impurities near the boundary of a superconducting nanowire. Phys. Rev. B 103, 165403 (2021); https://doi.org/10.1103/PhysRevB.103.165403.
  11. Zhu, G.K.-L. Chan. Ab Initio full cell GW + DMFT for correlated materials. Phys. Rev. X 11, 021006 (2021); https://doi.org/10.1103/PhysRevX.11.021006.
  12. Mejía-Rodríguez, S.B. Trickey. Variational properties of auxiliary density functionals. Theor. Chem. Acc. 140, 37 (2021); https://doi.org/10.1007/s00214-021-02731-2.
  13. Ghosh, J. Marbey, W. Wernsdorfer, S. Hill, K.A. Abboud, G. Christou. Exchange-biased quantum tunnelling 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); https://doi.org/10.1039/d0cp06611g.
  14. Yazback, J.-X. Yu, S. Liu, L. Zhang, N.S. Sullivan, H.-P. Cheng. First-principles study of an S = 1 quasi one-dimensional quantum molecular magnetic material. Phys. Rev. B 103, 054434 (2021); https://doi.org/10.1103/PhysRevB.103.054434.
  15. Yin, J.S. Xia, N.S. Sullivan, J.N. Fry, H.P. Cheng, M. Yazback, V. Zapf, A. Paduan-Filho. Anomalous frequency dependence of magneto-electric effect in doped DTN. Physica B 608, 412875 (2021); https://doi.org/10.1016/j.physb.2021.412875.
  16. Soler, P. Mahalay, W. Wernsdorfer, D. Lubert-Perquel, J.C. Huffman, K.A. Abboud, S. Hill, G. Christou. Extending the family of reduced [Mn12O12(O2CR)16(H2O)x]n− complexes, and their sensitivity to environmental factors. Polyhedron 195, 114968 (2021); https://doi.org/10.1016/j.poly.2020.114968.
  17. -X. Shen, S. Hoffman, M. Trif. Theory of topological spin Josephson junctions. Phys. Rev. Res. 3, 013003 (2021); https://doi.org/10.1103/PhysRevResearch.3.013003.

 

2020

 

  1. S. Berkley, Z. Hooshmand, T. Jiang, D. Le, A.F. Hebard, T.S. Rahman. Characteristics of single-molecule magnet dimers ([Mn3]2) on graphene and h-BN. J. Phys. Chem. C 124, 28186-28200 (2020); https://doi.org/10.1021/acs.jpcc.0c08420.
  2. Hooshmand, M.R. Pederson. Electromagnetic control of spin ordered Mn3 qubits: a density functional study. Phys. Chem. Chem. Phys. 22, 27547-27553 (2020); https://doi.org/10.1039/d0cp04455e.
  3. F. White, Y. Gao, A.J. Minnich, G.K.-L. Chan. A coupled cluster framework for electrons and phonons. J. Chem. Phys. 153, 224112 (2020); https://doi.org/10.1063/5.0033132.
  4. Mejía-Rodríguez, S.B. Trickey. Spin-crossover from a well-behaved, low-cost meta-GGA density functional. J. Phys. Chem. A 124, 9889-9894 (2020); https://doi.org/10.1021/acs.jpca.0c08883.
  5. Mejía-Rodríguez, S.B. Trickey. Meta-GGA performance in solids at almost GGA cost. Phys. Rev. B 102, 121109 (2020); https://doi.org/10.1103/PhysRevB.102.121109.
  6. Gu, J. Chen, Y. Wang, X.G. Zhang. Generalized quadrature for finite temperature Green’s function methods. Comput. Phys. Commun. 253, 107178 (2020); https://doi.org/10.1016/j.cpc.2020.107178.
  7. Sun, X. Zhang, S. Banerjee, et al. Recent developments in the PySCF program package. J. Chem. Phys. 153, 024109 (2020); https://doi.org/10.1063/5.0006074.
  8. -X. Yu, G. Christou, H.-P. 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); https://doi.org/10.1021/acs.jpcc.0c02213.
  9. Das Gupta, R.L. Stewart, D.-T. Chen, K.A. Abboud, H.-P. Cheng, S. Hill, G. Christou. Long-range ferromagnetic exchange interactions mediated by Mn–CeIV–Mn superexchange involving empty 4f orbitals. Inorg. Chem. 59, 8716-8726 (2020); https://doi.org/10.1021/acs.inorgchem.0c00332.
  10. Schurkus, D.-T. Chen, H.-P. Cheng, G. Chan, J. Stanton. Theoretical prediction of magnetic exchange coupling constants from broken-symmetry coupled cluster calculations. J. Chem. Phys. 152, 234115 (2020); https://doi.org/10.1063/1.5144696.
  11. B. Jakobsen, E. Trzop, L.C. Gavin, E. Dobbelaar, S. Chikara, X. Ding, K. Esien, H. Müller-Bunz, S. Felton, V.S. Zapf, E. Collet, M.A. Carpenter, G.G. Morgan. Stress-induced domain wall motion in a ferroelastic Mn3+ spin crossover complex. Angew. Chem. Int. Ed. 59, 13305-13312 (2020); https://doi.org/10.1002/anie.202003041.
  12. -X. Yu, D.-T. Chen, J. Gu, J. Chen, J. Jiang, L. Zhang, Y. Yu, X.-G. Zhang, V.S. Zapf, H.-P. Cheng. Three Jahn-Teller states of matter in spin-crossover system Mn(taa). Phys. Rev. Lett. 124, 227201 (2020); https://doi.org/10.1103/PhysRevLett.124.227201.
  13. F. Schurkus, D. Chen, M.J. O’Rourke, H.-P. Cheng, G.K.-L. Chan. Exploring the magnetic properties of the largest single-molecule magnets. J. Phys. Chem. Lett. 11, 3789-3795 (2020); https://doi.org/10.1021/acs.jpclett.0c00020.
  14. Gao, Q. Sun, J.M. Yu, M. Motta, J. McClain, A.F. White, A.J. Minnich, G.K.-L. Chan. Electronic structure of bulk manganese oxide and nickel oxide from coupled cluster theory. Phys. Rev. B 101, 165138 (2020); https://doi.org/10.1103/PhysRevB.101.165138.
  15. Carmona-Espíndola, J.L. Gázquez, A. Vela, S.B. Trickey. Negative electron affinities and derivative discontinuity contribution from a generalized gradient approximation exchange functional. J. Phys. Chem. A 124, 1334-1342 (2020); https://doi.org/10.1021/acs.jpca.9b10956.
  16. Zhu, A. Hale, G. Christou, A.F. Hebard. Electronegative ligands enhance charge transfer to Mn12 single-molecule magnets deposited on graphene. J. Appl. Phys. 127, 064303 (2020); https://doi.org/10.1063/1.5128329.

 

2019

 

  1. Barker, C.T. Kelly, I.A. Kühne, S. Hill, J. Krzystek, P. Wix, K. Esien, S. Felton, H. Müller-Bunz, G.G. Morgan. Spin state solvomorphism in a series of rare S = 1 manganese(III) complexes. Dalton Trans. 48, 15560-15566 (2019); https://doi.org/10.1039/d9dt02476j.
  2. Chikara, J. Gu, X.G. Zhang, H.-P. Cheng, N. Smythe, J. Singleton, B. Scott, E. Krenkel, J. Eckert, V.S. Zapf. Magnetoelectric behavior via a spin state transition. Nat. Commun. 10, 4043 (2019); https://doi.org/10.1038/s41467-019-11967-3.
  3. Mejía-Rodríguez, S.B. Trickey. Analysis of over-magnetization of elemental transition metal solids from the SCAN density functional. Phys. Rev. B 100, 041113 (2019); https://doi.org/10.1103/PhysRevB.100.041113.
  4. A. Hay, A. Sarkar, G.A. Craig, L. Bhaskaran, J. Nehrkorn, M. Ozerov, K.E.R. Marriott, C. Wilson, G. Rajaraman, S. Hill, M. Murrie. In-depth investigation of large axial magnetic anisotropy in monometallic 3d complexes using frequency domain magnetic resonance and ab initio methods: a study of trigonal bipyramidal Co(II). Chem. Sci. 10, 6354-6361 (2019); https://doi.org/10.1039/C9SC00987F.
  5. Gaita-Ariño, F. Luis, S. Hill, E. Coronado. Molecular spins for quantum computation. Nat. Chem. 11, 301-309 (2019); https://doi.org/10.1038/s41557-019-0232-y.