The overlapping fragment approach for non-orthogonal configuration interaction with fragments

Sousa, C.; Dong, X. Spancer; Broer, R.; Straatsma, T. P.; de Graaf, Coen

doi:10.1039/D5CP01700A

The overlapping fragment approach for non-orthogonal configuration interaction with fragments

Journal Article · Mon Jun 30 00:00:00 EDT 2025 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/D5CP01700A· OSTI ID:2574465

^[1]; ^[2]; Broer, R. ^[3]; ^[4]; ^[5]

Universitat de Barcelona (Spain)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Univ. of Groningen (Netherlands)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Univ. of Alabama, Tuscaloosa, AL (United States)
Universitat Rovira i Virgili, Tarragona (Spain); Univ. Autonoma de Barcelona (Spain). Inst. Catalana de Recerca i Estudis Avancats (ICREA) and Inst. de Fisica d'Altes Energies (IFAE)

The non-orthogonal configuration interaction with fragments (NOCI-F) approach is extended opening the possibility to study intramolecular processes and materials with covalent or ionic lattices. So far, NOCI-F has been applied to study intermolecular energy and electron transfer employing ensembles of fragments that do not have atoms or bonds in common. The here presented approach divides the target system into two overlapping fragments that share one or more atoms and/or one or more bonds. After the construction of a collection of (multiconfigurational) fragment wave functions in a state specific optimization procedure, the fragment wave functions are combined to form many-electron basis functions for the non-orthogonal configuration interaction of the whole system. The orbitals in the overlapping fragment are defined by a corresponding orbital transformation of the fragment orbitals through a singular value decomposition. The overlapping fragments approach is first illustrated for a model system and then used to highlight some possible applications of NOCI with overlapping fragments. In conclusion, the results of excited state diffusion in transition metal oxide, intramolecular singlet fission and magnetic interactions in organic biradicals and ionic compounds are discussed.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: Generalitat de Catalunya; Ministry of Science and Innovation of the Spanish administration; USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 2574465

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 28 Vol. 27; ISSN 1463-9076; ISSN 1463-9084

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

References (100)

Coexistence of Two Thermally Induced Intramolecular Electron Transfer Processes in a Series of Metal Complexes [M(Cat‐N‐BQ)(Cat‐N‐SQ)]/[M(Cat‐N‐BQ)₂] (M=Co, Fe, and Ni) bearing Non‐Innocent Catechol‐Based Ligands: A Combined Experimental and Theoretical Study Evangelio, Emi; Bonnet, Marie‐Laure; Cabañas, Miquel Chemistry – A European Journal, Vol. 16, Issue 22 https://doi.org/10.1002/chem.200902568	journal	June 2010
Rationalization of the behavior of M₂(CH₃CS₂)₄I (M = Ni, Pt) chains at room temperature from periodic density functional theory and ab initio cluster calculations Tabookht, Zahra; López, Xavier; de Graaf, Coen Journal of Computational Chemistry, Vol. 33, Issue 21 https://doi.org/10.1002/jcc.23009	journal	May 2012
Electronic reorganization triggered by electron transfer: The intervalence charge transfer of a Fe ³⁺ /Fe ²⁺ bimetallic complex Domingo, Alex; Angeli, Celestino; de Graaf, Coen Journal of Computational Chemistry, Vol. 36, Issue 11 https://doi.org/10.1002/jcc.23871	journal	March 2015
Hopping matrix elements from first-principles studies of overlapping fragments: Double exchange parameters in manganites Stoyanova, A.; Sousa, C.; De Graaf, C. International Journal of Quantum Chemistry, Vol. 106, Issue 12 https://doi.org/10.1002/qua.21040	journal	January 2006
Heisenberg exchange in La2CuO4 Van Oosten, A. B.; Broer, R.; Nieuwpoort, W. C. International Journal of Quantum Chemistry, Vol. 56, Issue S29 https://doi.org/10.1002/qua.560560826	journal	February 1995
Broken orbital symmetry and the description of valence hole states in the tetrahedral [CrO4]2? anion Broer, R.; Nieuwpoort, W. C. Theoretica Chimica Acta, Vol. 73, Issue 5-6 https://doi.org/10.1007/BF00527744	journal	January 1988
Analysis of the magnetic coupling in nitroxide organic biradicals Calzado, Carmen J.; Angeli, Celestino; de Graaf, Coen Theoretical Chemistry Accounts, Vol. 128, Issue 4-6 https://doi.org/10.1007/s00214-010-0831-6	journal	October 2010
Generalization of the Mulliken-Hush treatment for the calculation of electron transfer matrix elements Cave, Robert J.; Newton, Marshall D. Chemical Physics Letters, Vol. 249, Issue 1-2 https://doi.org/10.1016/0009-2614(95)01310-5	journal	January 1996
Heisenberg exchange enhancement by orbital relaxation in cuprate compounds van Oosten, A. B.; Broer, R.; Nieuwpoort, W. C. Chemical Physics Letters, Vol. 257, Issue 1-2 https://doi.org/10.1016/0009-2614(96)00498-8	journal	July 1996
Superexchange interaction and symmetry properties of electron orbitals Kanamori, Junjiro Journal of Physics and Chemistry of Solids, Vol. 10, Issue 2-3 https://doi.org/10.1016/0022-3697(59)90061-7	journal	July 1959
Singlet Fission: Optimization of Chromophore Dimer Geometry Buchanan, Eric A.; Havlas, Zdeněk; Michl, Josef Advances in Quantum Chemistry https://doi.org/10.1016/bs.aiq.2017.03.005	book	May 2017
Designing Singlet Fission Candidates from Donor–Acceptor Copolymers Blaskovits, J. Terence; Fumanal, Maria; Vela, Sergi Chemistry of Materials, Vol. 32, Issue 15 https://doi.org/10.1021/acs.chemmater.0c01784	journal	July 2020
Identifying the Trade-off between Intramolecular Singlet Fission Requirements in Donor–Acceptor Copolymers Blaskovits, J. Terence; Fumanal, Maria; Vela, Sergi Chemistry of Materials, Vol. 33, Issue 7 https://doi.org/10.1021/acs.chemmater.1c00057	journal	March 2021
Molecular-Scale Electronics: From Concept to Function Xiang, Dong; Wang, Xiaolong; Jia, Chuancheng Chemical Reviews, Vol. 116, Issue 7 https://doi.org/10.1021/acs.chemrev.5b00680	journal	March 2016
Charge Transport in Molecular Materials: An Assessment of Computational Methods Oberhofer, Harald; Reuter, Karsten; Blumberger, Jochen Chemical Reviews, Vol. 117, Issue 15 https://doi.org/10.1021/acs.chemrev.7b00086	journal	June 2017
Generation and Detection of Reactive Oxygen Species in Photocatalysis Nosaka, Yoshio; Nosaka, Atsuko Y. Chemical Reviews, Vol. 117, Issue 17 https://doi.org/10.1021/acs.chemrev.7b00161	journal	August 2017
Improved Projection-Operator Diabatization Schemes for the Calculation of Electronic Coupling Values Ghan, Simiam; Kunkel, Christian; Reuter, Karsten Journal of Chemical Theory and Computation, Vol. 16, Issue 12 https://doi.org/10.1021/acs.jctc.0c00887	journal	November 2020
GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions Straatsma, T. P.; Broer, R.; Sánchez-Mansilla, A. Journal of Chemical Theory and Computation, Vol. 18, Issue 6 https://doi.org/10.1021/acs.jctc.2c00266	journal	May 2022
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry Li Manni, Giovanni; Fdez. Galván, Ignacio; Alavi, Ali Journal of Chemical Theory and Computation https://doi.org/10.1021/acs.jctc.3c00182	journal	May 2023
Ultrafast Electronic Coupling Estimators: Neural Networks versus Physics-Based Approaches Hafizi, Roohollah; Elsner, Jan; Blumberger, Jochen Journal of Chemical Theory and Computation, Vol. 19, Issue 13 https://doi.org/10.1021/acs.jctc.3c00184	journal	June 2023
Orbital Optimization in the Active Space Decomposition Model Kim, Inkoo; Parker, Shane M.; Shiozaki, Toru Journal of Chemical Theory and Computation, Vol. 11, Issue 8 https://doi.org/10.1021/acs.jctc.5b00429	journal	July 2015
Localized Active Space State Interaction Singles Hermes, Matthew R.; Jangid, Bhavnesh; Agarawal, Valay Journal of Chemical Theory and Computation, Vol. 21, Issue 13 https://doi.org/10.1021/acs.jctc.5c00387	journal	June 2025
Halogen Bonding Interactions: Revised Benchmarks and a New Assessment of Exchange vs Dispersion Anderson, Lindsey N.; Aquino, Fredy W.; Raeber, Alexandra E. Journal of Chemical Theory and Computation, Vol. 14, Issue 1 https://doi.org/10.1021/acs.jctc.7b01078	journal	December 2017
Reduced Common Molecular Orbital Basis for Nonorthogonal Configuration Interaction Kathir, R. K.; de Graaf, Coen; Broer, Ria Journal of Chemical Theory and Computation, Vol. 16, Issue 5 https://doi.org/10.1021/acs.jctc.9b01144	journal	April 2020
FB-ECDA: Fragment-based Electronic Coupling Decomposition Analysis for Organic Amorphous Semiconductors Lin, Kun-Han; Corminboeuf, Clémence The Journal of Physical Chemistry A, Vol. 124, Issue 50 https://doi.org/10.1021/acs.jpca.0c09743	journal	December 2020
Diabatic States of Molecules Shu, Yinan; Varga, Zoltan; Kanchanakungwankul, Siriluk The Journal of Physical Chemistry A, Vol. 126, Issue 7 https://doi.org/10.1021/acs.jpca.1c10583	journal	February 2022
A Nonorthogonal Configuration Interaction Approach to Singlet Fission in Perylenediimide Compounds Sousa, C.; Sánchez-Mansilla, A.; Broer, R. The Journal of Physical Chemistry A, Vol. 127, Issue 47 https://doi.org/10.1021/acs.jpca.3c04975	journal	November 2023
Solution-Phase Singlet Fission in a Structurally Well-Defined Norbornyl-Bridged Tetracene Dimer Cook, Jasper D.; Carey, Thomas J.; Damrauer, Niels H. The Journal of Physical Chemistry A, Vol. 120, Issue 26 https://doi.org/10.1021/acs.jpca.6b04367	journal	June 2016
Non-orthogonal Configuration Interaction Study on the Effect of Thermal Distortions on the Singlet Fission Process in Photoexcited Pure and B,N-Doped Pentacene Crystals López, Xavier; Straatsma, Tjerk P.; Sánchez-Mansilla, Aitor The Journal of Physical Chemistry C, Vol. 127, Issue 33 https://doi.org/10.1021/acs.jpcc.3c02083	journal	August 2023
Exciton Delocalization and Triplet Diffusion in Singlet Fission Materials: A Many-Electron Tight-Binding and Non-Orthogonal CI Study Sánchez-Mansilla, Aitor; Stan, Ionut-Octavian; Broer, Ria The Journal of Physical Chemistry C, Vol. 129, Issue 5 https://doi.org/10.1021/acs.jpcc.4c08037	journal	January 2025
Nonorthogonal Configuration Interaction for Singlet Fission: Beyond the Dimer Sousa, C.; López, X.; Dong, X. The Journal of Physical Chemistry C, Vol. 129, Issue 8 https://doi.org/10.1021/acs.jpcc.4c08656	journal	February 2025
Excited-State Charge Transfer Coupling from Quasiparticle Energy Density Functional Theory Kuan, Kai-Yuan; Yeh, Shu-Hao; Yang, Weitao The Journal of Physical Chemistry Letters, Vol. 15, Issue 23 https://doi.org/10.1021/acs.jpclett.4c00850	journal	June 2024
Enabling Ultrafast Intramolecular Singlet Fission in Perylene Diimide Tetramer with Saddle-Shaped Linker Yu, Guo; Yang, Lisi; Gao, Yixuan The Journal of Physical Chemistry Letters, Vol. 15, Issue 51 https://doi.org/10.1021/acs.jpclett.4c03082	journal	December 2024
Triplet-Fusion Upconversion Using a Rigid Tetracene Homodimer Imperiale, Christian J.; Green, Philippe B.; Miller, Ethan G. The Journal of Physical Chemistry Letters, Vol. 10, Issue 23 https://doi.org/10.1021/acs.jpclett.9b03115	journal	November 2019
Modular Synthesis of Rigid Polyacene Dimers for Singlet Fission Carey, Thomas J.; Miller, Ethan G.; Gilligan, Alexander T. Organic Letters, Vol. 20, Issue 2 https://doi.org/10.1021/acs.orglett.7b03817	journal	January 2018
The Electronic Couplings in Electron Transfer and Excitation Energy Transfer Hsu, Chao-Ping Accounts of Chemical Research, Vol. 42, Issue 4 https://doi.org/10.1021/ar800153f	journal	April 2009
Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes Jeziorski, Bogumil; Moszynski, Robert; Szalewicz, Krzysztof Chemical Reviews, Vol. 94, Issue 7 https://doi.org/10.1021/cr00031a008	journal	November 1994
Singlet Fission Smith, Millicent B.; Michl, Josef Chemical Reviews, Vol. 110, Issue 11 https://doi.org/10.1021/cr1002613	journal	November 2010
Ab Initio Implementation of the Frenkel–Davydov Exciton Model: A Naturally Parallelizable Approach to Computing Collective Excitations in Crystals and Aggregates Morrison, Adrian F.; You, Zhi-Qiang; Herbert, John M. Journal of Chemical Theory and Computation, Vol. 10, Issue 12 https://doi.org/10.1021/ct500765m	journal	November 2014
Ullmann's nitroxide biradicals revisited. Structural and magnetic properties Alies, Frederic; Luneau, Dominique; Laugier, Jean The Journal of Physical Chemistry, Vol. 97, Issue 12 https://doi.org/10.1021/j100114a015	journal	March 1993
Bis[3-tert-butyl-5-(N-oxy-tert-butylamino)phenyl] nitroxide in a quartet ground state: a prototype for persistent high-spin poly[(oxyimino)-1,3-phenylenes] Ishida, Takayuki; Iwamura, Hiizu Journal of the American Chemical Society, Vol. 113, Issue 11 https://doi.org/10.1021/ja00011a028	journal	May 1991
Stable free radicals. X. Nitronyl nitroxide monoradicals and biradicals as possible small molecule spin labels Ullman, Edwin F.; Osiecki, Jeanne H.; Boocock, D. G. B. Journal of the American Chemical Society, Vol. 94, Issue 20 https://doi.org/10.1021/ja00775a031	journal	October 1972
Influence of Low-Symmetry Distortions on Electron Transport through Metal Atom Chains: When Is a Molecular Wire Really “Broken”? Georgiev, Vihar P.; McGrady, John E. Journal of the American Chemical Society, Vol. 133, Issue 32 https://doi.org/10.1021/ja2028475	journal	July 2011
Activated Singlet Exciton Fission in a Semiconducting Polymer Musser, Andrew J.; Al-Hashimi, Mohammed; Maiuri, Margherita Journal of the American Chemical Society, Vol. 135, Issue 34 https://doi.org/10.1021/ja405427j	journal	August 2013
Ab Initio Calculations of the Electron-Transfer Matrix Element in Cu^I−Cu^II Mixed-Valence Compounds Calzado, Carmen Jiménez; Sanz, Javier Fernández Journal of the American Chemical Society, Vol. 120, Issue 5 https://doi.org/10.1021/ja972454a	journal	January 1998
Quantitative Intramolecular Singlet Fission in Bipentacenes Sanders, Samuel N.; Kumarasamy, Elango; Pun, Andrew B. Journal of the American Chemical Society, Vol. 137, Issue 28 https://doi.org/10.1021/jacs.5b04986	journal	July 2015
Linker-Dependent Singlet Fission in Tetracene Dimers Korovina, Nadezhda V.; Joy, Jimmy; Feng, Xintian Journal of the American Chemical Society, Vol. 140, Issue 32 https://doi.org/10.1021/jacs.8b04401	journal	July 2018
Using Structurally Well-Defined Norbornyl-Bridged Acene Dimers to Map a Mechanistic Landscape for Correlated Triplet Formation in Singlet Fission Gilligan, Alexander T.; Miller, Ethan G.; Sammakia, Tarek Journal of the American Chemical Society, Vol. 141, Issue 14 https://doi.org/10.1021/jacs.9b00904	journal	March 2019
Multiconfigurational Perturbation Theory: An Efficient Tool to Predict Magnetic Coupling Parameters in Biradicals, Molecular Complexes, and Ionic Insulators de Graaf, Coen; Sousa, Carmen; de P. R. Moreira, Ibério The Journal of Physical Chemistry A, Vol. 105, Issue 50 https://doi.org/10.1021/jp013554c	journal	December 2001
New Relativistic ANO Basis Sets for Transition Metal Atoms Roos, Björn O.; Lindh, Roland; Malmqvist, Per-Åke The Journal of Physical Chemistry A, Vol. 109, Issue 29 https://doi.org/10.1021/jp0581126	journal	July 2005
Intermolecular and Intramolecular Electron Transfer Processes from Excited Naphthalene Diimide Radical Anions Fujitsuka, Mamoru; Kim, Sung Sik; Lu, Chao The Journal of Physical Chemistry B, Vol. 119, Issue 24 https://doi.org/10.1021/jp510850z	journal	November 2014
Enabling singlet fission by controlling intramolecular charge transfer in π-stacked covalent terrylenediimide dimers Margulies, Eric A.; Miller, Claire E.; Wu, Yilei Nature Chemistry, Vol. 8, Issue 12 https://doi.org/10.1038/nchem.2589	journal	August 2016
A design strategy for intramolecular singlet fission mediated by charge-transfer states in donor–acceptor organic materials Busby, Erik; Xia, Jianlong; Wu, Qin Nature Materials, Vol. 14, Issue 4 https://doi.org/10.1038/nmat4175	journal	January 2015
Singlet and triplet to doublet energy transfer: improving organic light-emitting diodes with radicals Li, Feng; Gillett, Alexander J.; Gu, Qinying Nature Communications, Vol. 13, Issue 1 https://doi.org/10.1038/s41467-022-29759-7	journal	May 2022
Entangled spin-polarized excitons from singlet fission in a rigid dimer Dill, Ryan D.; Smyser, Kori E.; Rugg, Brandon K. Nature Communications, Vol. 14, Issue 1 https://doi.org/10.1038/s41467-023-36529-6	journal	March 2023
“Conjugated” nitronyl-nitroxide and imino-nitroxide biradicals Ullman, Edwin F.; Boocock, D. G. B. J. Chem. Soc. D, Vol. 0, Issue 20 https://doi.org/10.1039/C29690001161	journal	January 1969
Charge transfer processes: the role of optimized molecular orbitals Meyer, Benjamin; Domingo, Alex; Krah, Tim Dalton Trans., Vol. 43, Issue 29 https://doi.org/10.1039/C4DT00471J	journal	January 2014
The evolution of triphenylamine hole transport materials for efficient perovskite solar cells Farokhi, Afsaneh; Shahroosvand, Hashem; Monache, Gabriele Delle Chemical Society Reviews, Vol. 51, Issue 14 https://doi.org/10.1039/D1CS01157J	journal	January 2022
Effect of molecular geometry and extended conjugation on the performance of hydrogen-bonded semiconductors in organic thin-film field-effect transistors Gómez, Paula; Cerdá, Jesús; Más-Montoya, Miriam Journal of Materials Chemistry C, Vol. 9, Issue 33 https://doi.org/10.1039/D1TC01328A	journal	January 2021
On the role of dynamic electron correlation in non-orthogonal configuration interaction with fragments Sánchez-Mansilla, A.; Sousa, C.; Kathir, R. K. Physical Chemistry Chemical Physics, Vol. 24, Issue 19 https://doi.org/10.1039/D2CP00772J	journal	January 2022
10th Spiers Memorial Lecture. Transfer mechanisms of electronic excitation Főrster, Th. Discuss. Faraday Soc., Vol. 27, Issue 0 https://doi.org/10.1039/DF9592700007	journal	January 1959
Density-functional based determination of intermolecular charge transfer properties for large-scale morphologies Baumeier, Björn; Kirkpatrick, James; Andrienko, Denis Physical Chemistry Chemical Physics, Vol. 12, Issue 36 https://doi.org/10.1039/c002337j	journal	January 2010
The electronic structure of Ullman's biradicals: an orthogonal valence bond interpretation Angeli, Celestino; Calzado, Carmen J.; de Graaf, Coen Physical Chemistry Chemical Physics, Vol. 13, Issue 32 https://doi.org/10.1039/c1cp20887j	journal	January 2011
Charge transport in columnar stacked triphenylenes: Effects of conformational fluctuations on charge transfer integrals and site energies Senthilkumar, K.; Grozema, F. C.; Bickelhaupt, F. M. The Journal of Chemical Physics, Vol. 119, Issue 18 https://doi.org/10.1063/1.1615476	journal	November 2003
A Theory of Sensitized Luminescence in Solids Dexter, D. L. The Journal of Chemical Physics, Vol. 21, Issue 5, p. 836-850 https://doi.org/10.1063/1.1699044	journal	May 1953
The dynamical correlation in spacer-mediated electron transfer couplings Yang, Chou-Hsun; Hsu, Chao-Ping The Journal of Chemical Physics, Vol. 124, Issue 24 https://doi.org/10.1063/1.2207613	journal	June 2006
Role of charge transfer configurations in LaMnO3, CaMnO3, and CaFeO3 Sadoc, Aymeric; Broer, Ria; de Graaf, Coen The Journal of Chemical Physics, Vol. 126, Issue 13 https://doi.org/10.1063/1.2715552	journal	April 2007
Isotropic non-Heisenberg terms in the magnetic coupling of transition metal complexes Bastardis, Roland; Guihéry, Nathalie; de Graaf, Coen The Journal of Chemical Physics, Vol. 129, Issue 10 https://doi.org/10.1063/1.2975336	journal	September 2008
Ab initio study of electronic coupling in the aqueous Fe2+–Fe3+ electron exchange process Logan, Jean; Newton, Marshall D. The Journal of Chemical Physics, Vol. 78, Issue 6 https://doi.org/10.1063/1.445136	journal	March 1983
Electron transfer between magnetic ions in mixed valence binuclear systems Girerd, J. ‐J. The Journal of Chemical Physics, Vol. 79, Issue 4 https://doi.org/10.1063/1.446021	journal	August 1983
Approximately diabatic states from block diagonalization of the electronic Hamiltonian Pacher, T.; Cederbaum, L. S.; Köppel, H. The Journal of Chemical Physics, Vol. 89, Issue 12 https://doi.org/10.1063/1.455268	journal	December 1988
The a b i n i t i o model potential representation of the crystalline environment. Theoretical study of the local distortion on NaCl:Cu ⁺ Barandiarán, Zoila; Seijo, Luis The Journal of Chemical Physics, Vol. 89, Issue 9 https://doi.org/10.1063/1.455549	journal	November 1988
On the magnetic coupling in NiO de Graaf, C.; Illas, F.; Broer, R. The Journal of Chemical Physics, Vol. 106, Issue 8 https://doi.org/10.1063/1.473065	journal	February 1997
Communication: Active-space decomposition for molecular dimers Parker, Shane M.; Seideman, Tamar; Ratner, Mark A. The Journal of Chemical Physics, Vol. 139, Issue 2 https://doi.org/10.1063/1.4813827	journal	July 2013
Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations Kubas, Adam; Hoffmann, Felix; Heck, Alexander The Journal of Chemical Physics, Vol. 140, Issue 10 https://doi.org/10.1063/1.4867077	journal	March 2014
Accurate and efficient DFT-based diabatization for hole and electron transfer using absolutely localized molecular orbitals Mao, Yuezhi; Montoya-Castillo, Andrés; Markland, Thomas E. The Journal of Chemical Physics, Vol. 151, Issue 16 https://doi.org/10.1063/1.5125275	journal	October 2019
Lessons from intramolecular singlet fission with covalently bound chromophores Korovina, Nadezhda V.; Pompetti, Nicholas F.; Johnson, Justin C. The Journal of Chemical Physics, Vol. 152, Issue 4 https://doi.org/10.1063/1.5135307	journal	January 2020
SAPT codes for calculations of intermolecular interaction energies Garcia, Javier; Podeszwa, Rafał; Szalewicz, Krzysztof The Journal of Chemical Physics, Vol. 152, Issue 18 https://doi.org/10.1063/5.0005093	journal	May 2020
Computational spectroscopy of complex systems Jansen, Thomas L. C. The Journal of Chemical Physics, Vol. 155, Issue 17 https://doi.org/10.1063/5.0064092	journal	November 2021
HAB79: A new molecular dataset for benchmarking DFT and DFTB electronic couplings against high-level ab initio calculations Ziogos, Orestis George; Kubas, Adam; Futera, Zdenek The Journal of Chemical Physics, Vol. 155, Issue 23 https://doi.org/10.1063/5.0076010	journal	December 2021
Ultrafast estimation of electronic couplings for electron transfer between pi-conjugated organic molecules. II Ziogos, Orestis George; Blumberger, Jochen The Journal of Chemical Physics, Vol. 155, Issue 24 https://doi.org/10.1063/5.0076555	journal	December 2021
Characterization of excited states in time-dependent density functional theory using localized molecular orbitals Sen, Souloke; Senjean, Bruno; Visscher, Lucas The Journal of Chemical Physics, Vol. 158, Issue 5 https://doi.org/10.1063/5.0137729	journal	February 2023
Efficient calculation of electronic coupling integrals with the dimer projection method via a density matrix tight-binding potential Kohn, J. T.; Gildemeister, N.; Grimme, S. The Journal of Chemical Physics, Vol. 159, Issue 14 https://doi.org/10.1063/5.0167484	journal	October 2023
Transition dipole coupling in Amide I modes of βpolypeptides Moore, W. H.; Krimm, S. Proceedings of the National Academy of Sciences, Vol. 72, Issue 12 https://doi.org/10.1073/pnas.72.12.4933	journal	December 1975
Considerations on Double Exchange Anderson, P. W.; Hasegawa, H. Physical Review, Vol. 100, Issue 2 https://doi.org/10.1103/PhysRev.100.675	journal	October 1955
On the Transformation of light into Heat in Solids. I Frenkel, J. Physical Review, Vol. 37, Issue 1 https://doi.org/10.1103/PhysRev.37.17	journal	January 1931
Cooperative Dynamic Jahn-Teller Effect. II. Crystal Distortion in Perovskites Halperin, B.; Englman, R. Physical Review B, Vol. 3, Issue 5 https://doi.org/10.1103/PhysRevB.3.1698	journal	March 1971
Pressure dependence of two-magnon Raman scattering in NiO Massey, M. J.; Chen, N. H.; Allen, J. W. Physical Review B, Vol. 42, Issue 13 https://doi.org/10.1103/PhysRevB.42.8776	journal	November 1990
Electronic structure and magnetic properties of the linear chain cuprates Sr 2 CuO 3 and Ca 2 CuO 3 Rosner, H.; Eschrig, H.; Hayn, R. Physical Review B, Vol. 56, Issue 6 https://doi.org/10.1103/PhysRevB.56.3402	journal	August 1997
Structural studies of charge disproportionation and magnetic order in CaFeO 3 Woodward, P. M.; Cox, D. E.; Moshopoulou, E. Physical Review B, Vol. 62, Issue 2 https://doi.org/10.1103/PhysRevB.62.844	journal	July 2000
Proposal of an extendedt−JHamiltonian for high-Tccuprates fromab initiocalculations on embedded clusters Calzado, Carmen J.; Malrieu, Jean-Paul Physical Review B, Vol. 63, Issue 21 https://doi.org/10.1103/PhysRevB.63.214520	journal	May 2001
Exchange interactions in NiO and at the NiO(100) surface Ködderitzsch, D.; Hergert, W.; Temmerman, W. M. Physical Review B, Vol. 66, Issue 6 https://doi.org/10.1103/PhysRevB.66.064434	journal	August 2002
Quantum chemical study of the nature of the ground state and the pressure-induced spin transition inCaFeO3 Sadoc, Aymeric; de Graaf, Coen; Broer, Ria Physical Review B, Vol. 75, Issue 16 https://doi.org/10.1103/PhysRevB.75.165116	journal	April 2007
Microscopic origin of isotropic non-Heisenberg behavior in S = 1 magnetic systems Bastardis, Roland; Guihéry, Nathalie; de Graaf, Coen Physical Review B, Vol. 76, Issue 13 https://doi.org/10.1103/PhysRevB.76.132412	journal	October 2007
Pressure-induced high-spin to low-spin transition in CaFeO 3 Takano, M.; Nasu, S.; Abe, T. Physical Review Letters, Vol. 67, Issue 23 https://doi.org/10.1103/PhysRevLett.67.3267	journal	December 1991
Extended Moment Formation and Second Neighbor Coupling in Li 2 CuO 2 Weht, Ruben; Pickett, W. E. Physical Review Letters, Vol. 81, Issue 12 https://doi.org/10.1103/PhysRevLett.81.2502	journal	September 1998
Zener Polaron Ordering in Half-Doped Manganites Daoud-Aladine, A.; Rodríguez-Carvajal, J.; Pinsard-Gaudart, L. Physical Review Letters, Vol. 89, Issue 9 https://doi.org/10.1103/PhysRevLett.89.097205	journal	August 2002
Doping a Mott insulator: Physics of high-temperature superconductivity Lee, Patrick A.; Nagaosa, Naoto; Wen, Xiao-Gang Reviews of Modern Physics, Vol. 78, Issue 1 https://doi.org/10.1103/RevModPhys.78.17	journal	January 2006
Progress and perspectives on electron-doped cuprates Armitage, N. P.; Fournier, P.; Greene, R. L. Reviews of Modern Physics, Vol. 82, Issue 3 https://doi.org/10.1103/RevModPhys.82.2421	journal	September 2010
The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics Van Voorhis, Troy; Kowalczyk, Tim; Kaduk, Benjamin Annual Review of Physical Chemistry, Vol. 61, Issue 1 https://doi.org/10.1146/annurev.physchem.012809.103324	journal	March 2010

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