JN
Jeffrey B. Neaton
cond-mat.mtrl-scicond-mat.mes-hallphysics.chem-phdensity functional theoryphysics.comp-phcond-mat.str-el2D materialsmany-body perturbation theorymetal-organic frameworksModels, Chemical
On Valency
published · living versionsW_u734gpez·v1 · currentpublished
High-Temperature ferromagnetism from site-selective filling in (Fe,Ni)GeTe
with Tyler L. Werner, Jonathan T. Reichanadter, Xiang Chen, Pranab K. Nag +21
1 version
Preprints & journals
257 papers in the corpus · 2000–2026High-Temperature ferromagnetism from site-selective filling in (Fe,Ni)GeTe2609.11862v1 · Tyler L. Werner, Jonathan T. Reichanadter, Xiang Chen et al.2026 · 0 citationsarXivon Valency
Hydration-dependent exciton-phonon coupling in a metal-organic framework photocatalyst.42686684 · Mouriño, Beatriz, Alvertis, Antonios, Smith, Alex et al.2026 · 0 citationsNature communications. 2026;17(1)
Pressure-Induced Metal-like Transport and Magnetoresistance in a Au2+-Au3+ Halide Perovskite.42666881 · Deschene, Christina R, Eghdami, Armin, Yu, Yijun et al.2026 · 0 citationsACS central science. 2026;12(8):1132-1145
Electronic Origin of Delicate Antiferromagnetism in Fe_xNbS_2.42285051 · Li, Wenxin, Reichanadter, Jonathan T, Wu, Shan et al.2026 · 3 citationsPhysical review letters. 2026;136(21):216503
Enhanced Interlayer Coupling and Excitons in Twin-Stacked Two-Dimensional Magnetic CrSBr Bilayers.41941696 · Ke, Sijia, Shaidu, Yusuf, Neaton, Jeffrey B2026 · 0 citationsNano letters. 2026;26(15):5055-5061
Influence Functional Approach to Non-Perturbative Exciton Binding Renormalization from Phonons2603.22575v1 · Rohit Rana, Eric R. Heller, Antonios M. Alvertis et al.2026 · 0 citationsarXiv
Tunable Electronic Energy Level Alignment and Exciton Diversity in Organic-Inorganic van der Waals Heterostructures.41712197 · Champagne, Aurélie, Adeniran, Olugbenga, Haber, Jonah B et al.2026 · 4 citationsACS nano. 2026;20(8):6572-6581
Discovery of a new weberite-type antiferroelectric: La3NbO72601.04916v2 · Louis Alaerts, Jesse Schimpf, Xinyan Li et al.2026 · 0 citationsarXiv
Real-Space Quantification of Exciton Localization in Acene Crystals Using Wannier Function Decomposition.41435765 · Tao, Zui, Haber, Jonah B, Neaton, Jeffrey B2026 · 0 citationsJournal of chemical theory and computation. 2026;22(1):588-598
Emergent Above-Gap Photoluminescence in Molecularly Engineered Hybrid Bilayer Crystals.41284346 · Chowdhury, Tomojit, Champagne, Aurélie, Knüppel, Patrick et al.2025 · 2 citationsACS nano. 2025;19(48):40892-40901
High-throughput computation of electric polarization in solids via Berry flux diagonalization2511.18586v1 · Abigail N. Poteshman, Francesco Ricci, Jeffrey B. Neaton2025 · 0 citationsarXiv
Correction: Atomate2: modular workflows for materials science.40837625 · Ganose, Alex M, Sahasrabuddhe, Hrushikesh, Asta, Mark et al.2025 · 0 citationsDigital discovery. 2025;4(9):2639-2640
Bulk-Rashba Effect with Suppressed Spin Relaxation in a Polar Phase of Bi1- xIn1+ xO3.40622374 · Kang, Deokyoung, Lu, Xue-Zeng, Acharya, Megha et al.2025 · 2 citationsAdvanced materials (Deerfield Beach, Fla.). 2025;37(39):e2504684
Accelerated data-driven materials science with the Materials Project.40610673 · Horton, Matthew K, Huck, Patrick, Yang, Ruo Xi et al.2026 · 311 citationsNature materials. 2025;24(10):1522-1532
Approach to Evaluating Reorganization Energies of Interfacial Electrochemical Reactions.40927533 · Ranka, Karnamohit, Ke, Sijia, Fan, Chenqi et al.2025 · 2 citationsACS electrochemistry. 2025;1(9):1766-1775
Graphene-driven correlated electronic states in one dimensional defects within WS2.40593626 · Rossi, Antonio, Thomas, John C, Küchle, Johannes T et al.2025 · 4 citationsNature communications. 2025;16(1):5809
Atomate2: modular workflows for materials science.40612629 · Ganose, Alex M, Sahasrabuddhe, Hrushikesh, Asta, Mark et al.2026 · 51 citationsDigital discovery. 2025;4(7):1944-1973
Electron-magnon coupling at the interface of a "twin-twisted" antiferromagnet2506.10080v1 · Yue Sun, Fanhao Meng, Sijia Ke et al.2025 · 1 citationarXiv
The Reliability of Hybrid Functionals for Accurate Fundamental and Optical Gap Prediction of Bulk Solids and Surfaces.40338203 · Sagredo, Francisca, Camarasa-Gómez, María, Ricci, Francesco et al.2025 · 10 citationsJournal of chemical theory and computation. 2025;21(10):5009-5015
Accurate Point Defect Energy Levels from Non-Empirical Screened Range-Separated Hybrid Functionals: the Case of Native Vacancies in ZnO2504.13799v1 · Sijia Ke, Stephen E. Gant, Leeor Kronik et al.2025 · 3 citationsarXiv
Bright hybrid excitons in molecularly tunable bilayer crystals2502.13460v1 · Tomojit Chowdhury, Aur'elie Champagne, Patrick Knuppel et al.2025 · 0 citationsarXiv
Phonon-mediated electron attraction in SrTiO via the generalized Fröhlich and deformation potential mechanisms2501.17230v3 · Christopher J.N. Coveney, Norm M. Tubman, Chih-En Hsu et al.2025 · 0 citationsarXiv
Molecular tuning of excitons in four-atom-thick hybrid bilayer crystals2412.12027v3 · Tomojit Chowdhury, Aur'elie Champagne, Patrick Knuppel et al.2024 · 0 citationsarXiv
Exciton thermalization dynamics in monolayer MoS2: a first-principles Boltzmann equation study2412.04001v1 · Yang-hao Chan, Jonah B. Haber, Mit H. Naik et al.2024 · 9 citationsarXiv
Phonon Screening of Excitons in Atomically Thin Semiconductors.39626743 · Lee, Woncheol, Alvertis, Antonios M, Li, Zhenglu et al.2024 · 9 citationsPhysical review letters. 2024;133(20):206901
Equivariant Neural Networks Utilizing Molecular Clusters for Accurate Molecular Crystal Lattice Energy Predictions.39346862 · Gupta, Ankur K, Stulajter, Miko M, Shaidu, Yusuf et al.2026 · 6 citationsACS omega. 2024;9(38):40269-40282
Removal of Chromium and Arsenic from Water Using Polyol-Functionalized Porous Aromatic Frameworks.39149836 · Uliana, Adam A, Pezoulas, Ethan R, Zakaria, N Isaac et al.2026 · 41 citationsJournal of the American Chemical Society. 2024;146(34):23831-23841
Nonempirical Prediction of the Length-Dependent Ionization Potential in Molecular Chains.39137361 · Ohad, Guy, Hartstein, Michal, Gould, Tim et al.2024 · 8 citationsJournal of chemical theory and computation. 2024
Electronic structure and optical properties of halide double perovskites from a Wannier-localized optimally-tuned screened range-separated hybrid functional2408.04115v1 · Francisca Sagredo, Stephen E. Gant, Guy Ohad et al.2024 · 10 citationsarXiv
Phonon screening and dissociation of excitons at finite temperatures from first principles.39024110 · Alvertis, Antonios M, Haber, Jonah B, Li, Zhenglu et al.2024 · 24 citationsProceedings of the National Academy of Sciences of the United States of America. 2024;121(30):e2403434121
Influence of Electronic Correlations on Electron-Phonon Interactions of Molecular Systems with the GW and Coupled Cluster Methods.38954597 · Alvertis, Antonios M, Williams-Young, David B, Bruneval, Fabien et al.2024 · 8 citationsJournal of chemical theory and computation. 2024;20(14):6175-6183
Exciton-Phonon Coupling Induces a New Pathway for Ultrafast Intralayer-to-Interlayer Exciton Transition and Interlayer Charge Transfer in WS2-MoS2 Heterostructure: A First-Principles Study.38888269 · Chan, Yang-Hao, Naik, Mit H, Haber, Jonah B et al.2024 · 31 citationsNano letters. 2024;24(26):7972-7978
Strongly Bound Excitons and Anisotropic Linear Absorption in Monolayer Graphullerene.38805193 · Champagne, Aurélie, Camarasa-Gómez, María, Ricci, Francesco et al.2024 · 29 citationsNano letters. 2024;24(23):7033-7039
Clamping enables enhanced electromechanical responses in antiferroelectric thin films.38783106 · Pan, Hao, Zhu, Menglin, Banyas, Ella et al.2024 · 48 citationsNature materials. 2024;23(7):944-950
Rearrangement collision theory of phonon-driven exciton dissociation2405.13525v1 · Christopher J. N. Coveney, Jonah B. Haber, Antonios M. Alvertis et al.2024 · 6 citationsarXiv
Dark Metastable Conduction Channels near a Metal-Insulator Transition2405.02036v3 · T. R. Devidas, Dror Yahav, Jonathan T. Reichanadter et al.2024 · 3 citationsarXiv
Electronic and Optical Excitations in van der Waals Materials from a Non-Empirical Wannier-Localized Optimally-Tuned Screened Range-Separated Hybrid Functional2405.00643v1 · Mar'ia Camarasa-G'omez, Stephen E. Gant, Guy Ohad et al.2024 · 0 citationsarXiv
First-Principles Studies of the Electronic and Optical Properties of Zinc Titanium Nitride: The Role of Cation Disorder.38617805 · Ke, Sijia, Mangum, John S, Zakutayev, Andriy et al.2024 · 11 citationsChemistry of materials : a publication of the American Chemical Society. 2024;36(7):3164-3176
Phonon-Driven Femtosecond Dynamics of Excitons in Crystalline Pentacene from First Principles.38579218 · Cohen, Galit, Haber, Jonah B, Neaton, Jeffrey B et al.2024 · 22 citationsPhysical review letters. 2024;132(12):126902
Capturing electronic correlations in electron-phonon interactions in molecular systems with the GW approximation2403.08240v1 · Antonios M. Alvertis, David B. Williams-Young, Fabien Bruneval et al.2024 · 0 citationsarXiv
High-Capacity, Cooperative CO2 Capture in a Diamine-Appended Metal-Organic Framework through a Combined Chemisorptive and Physisorptive Mechanism.38400985 · Zhu, Ziting, Tsai, Hsinhan, Parker, Surya T et al.2024 · 108 citationsJournal of the American Chemical Society. 2024;146(9):6072-6083
Exciton-phonon coupling induces new pathway for ultrafast intralayer-to-interlayer exciton transition and interlayer charge transfer in WS2-MoS2 heterostructure: a first-principles study2401.17822v1 · Yang-hao Chan, Mit H. Naik, Jonah B. Haber et al.2024 · 1 citationarXiv
Entropic Effects on Diamine Dynamics and CO2 Capture in Diamine-Appended Mg2(dopbdc) Metal-Organic Frameworks.38265332 · Shaidu, Yusuf, DeSnoo, William, Smith, Alex et al.2024 · 5 citationsThe journal of physical chemistry letters. 2024;15(4):1130-1134
Equivariant Neural Networks Utilizing Molecular Clusters for Accurate Molecular Crystal Binding Energy Predictions10.26434/chemrxiv-2023-vk9gh · Ankur Gupta, Miko Stulajter, Yusuf Shaidu et al.2023 · 2 citationsChemRxiv
Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals2309.02117v1 · Guy Ohad, Stephen E. Gant, Dahvyd Wing et al.2023 · 24 citationsarXiv
Stabilizing Au2+ in a mixed-valence 3D halide perovskite.37640854 · Lindquist, Kurt P, Eghdami, Armin, Deschene, Christina R et al.2026 · 23 citationsNature chemistry. 2023;15(12):1780-1786
Maximally-Localized Exciton Wannier Functions for Solids2308.03012v1 · Jonah B. Haber, Diana Y. Qiu, Felipe H. da Jornada et al.2023 · 21 citationsarXiv
Cooperative Carbon Dioxide Capture in Diamine-Appended Magnesium-Olsalazine Frameworks.37493594 · Zhu, Ziting, Parker, Surya T, Forse, Alexander C et al.2024 · 51 citationsJournal of the American Chemical Society. 2023;145(31):17151-17163
Transferable screened range-separated hybrid functionals for electronic and optical properties of van der Waals materials2305.13049v1 · Mar'ia Camarasa-G'omez, Ashwin Ramasubramaniam, Jeffrey B. Neaton et al.2023 · 29 citationsPhys. Rev. Materials 7, 104001 (2023)
Quasiparticle and Optical Properties of Carrier-Doped Monolayer MoTe2 from First Principles.37159934 · Champagne, Aurélie, Haber, Jonah B, Pokawanvit, Supavit et al.2023 · 21 citationsNano letters. 2023;23(10):4274-4281
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