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J

Jeffrey B. Neaton

lawrence berkeley national laboratory

97H-index
744Paper Count
3.9WCitation Count
Published Papers 250
Publication Date
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Hydration-dependent exciton-phonon coupling in a metal-organic framework photocatalyst
errNature Communications
IF15.7
err2026-08-05
err0
errOAAI
errBeatriz Mouriño; Antonios Alvertis; Alex Smith; Nency P. Domingues; Fatmah Mish Ebrahim; Aurélie Champagne; Jeffrey B. Neaton; Berend Smit
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Enhanced Interlayer Coupling and Excitons in Twin-Stacked Two-Dimensional Magnetic CrSBr Bilayers
errNano Letters
IF9.1
err2026-04-06
err0
PREAI
errSijia Ke; Yusuf Shaidu; Jeffrey B. Neaton
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errSave
Tunable Electronic Energy Level Alignment and Exciton Diversity in Organic–Inorganic van der Waals Heterostructures
errACS Nano
IF16
err2026-02-19
err0
PREAI
errAurélie Champagne; Olugbenga Adeniran; Jonah B. Haber; Francesco Ricci; Antonios M. Alvertis; Zhen-Fei Liu; Jeffrey B. Neaton
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errSave
High-throughput computation of electric polarization in solids via Berry flux diagonalization
errnpj Computational Materials
IF11.9
err2026-01-20
err0
errOAAI
errAbigail N. Poteshman; Francesco Ricci; Jeffrey B. Neaton
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errSave
Automated workflow for non-empirical Wannier-localized optimal tuning of range-separated hybrid functionals
errComputer Physics Communications
IF3.4
err2026-01-01
err0
PREAI
errGant, Stephen E.; Ricci, Francesco; Ohad, Guy; Ramasubramaniam, Ashwin; Kronik, Leeor; Neaton, Jeffrey B.
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errSave
Real-Space Quantification of Exciton Localization in Acene Crystals Using Wannier Function Decomposition
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-12-01
err0
PREAI
errTao, Zui; Haber, Jonah B.; Neaton, Jeffrey B.
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Emergent Above-Gap Photoluminescence in Molecularly Engineered Hybrid Bilayer Crystals
errACS Nano
IF16
err2025-11-24
err0
PREAI
errTomojit Chowdhury; Aurélie Champagne; Patrick Knüppel; Zehra Naqvi; Ariana Ray; Mengyu Gao; David A. Muller; Nathan P. Guisinger; Kin Fai Mak; Jeffrey B. Neaton; Jiwoong Park
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Transferable dispersion-aware machine learning interatomic potentials for multilayer transition metal dichalcogenide heterostructures
errnpj Computational Materials
IF11.9
err2025-08-24
err0
errOAAI
errYusuf Shaidu; Mit H. Naik; Steven G. Louie; Jeffrey B. Neaton
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errSave
Correction: Atomate2: modular workflows for materials science
errDigital Discovery
IF5.6
err2025-08-19
err0
errOAAI
errAlex M. Ganose; Hrushikesh Sahasrabuddhe; Mark Asta; Kevin Beck; Tathagata Biswas; Alexander Bonkowski; Joana Bustamante; Xin Chen; Yuan Chiang; Daryl C. Chrzan; Jacob Clary; Orion A. Cohen; Christina Ertural; Max C. Gallant; Janine George; Sophie Gerits; Rhys E. A. Goodall; Rishabh D. Guha; Geoffroy Hautier; Matthew Horton; T. J. Inizan; Aaron D. Kaplan; Ryan S. Kingsbury; Matthew C. Kuner; Bryant Li; Xavier Linn; Matthew J. McDermott; Rohith Srinivaas Mohanakrishnan; Aakash A. Naik; Jeffrey B. Neaton; Shehan M. Parmar; Kristin A. Persson; Guido Petretto; Thomas A. R. Purcell; Francesco Ricci; Benjamin Rich; Janosh Riebesell; Gian-Marco Rignanese; Andrew S. Rosen; Matthias Scheffler; Jonathan Schmidt; Jimmy-Xuan Shen; Andrei Sobolev; Ravishankar Sundararaman; Cooper Tezak; Victor Trinquet; Joel B. Varley; Derek Vigil-Fowler; Duo Wang; David Waroquiers; Mingjian Wen; Han Yang; Hui Zheng; Jiongzhi Zheng; Zhuoying Zhu; Anubhav Jain
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errSave
Atomate2: modular workflows for materials science
errDigital Discovery
IF5.6
err2025-07-26
err0
errOAAI
errAlex M. Ganose; Hrushikesh Sahasrabuddhe; Mark Asta; Kevin Beck; Tathagata Biswas; Alexander Bonkowski; Joana Bustamante; Xin Chen; Yuan Chiang; Daryl C. Chrzan; Jacob Clary; Orion A. Cohen; Christina Ertural; Max C. Gallant; Janine George; Sophie Gerits; Rhys E. A. Goodall; Rishabh D. Guha; Geoffroy Hautier; Matthew Horton; T. J. Inizan; Aaron D. Kaplan; Ryan S. Kingsbury; Matthew C. Kuner; Bryant Li; Xavier Linn; Matthew J. McDermott; Rohith Srinivaas Mohanakrishnan; Aakash N. Naik; Jeffrey B. Neaton; Shehan M. Parmar; Kristin A. Persson; Guido Petretto; Thomas A. R. Purcell; Francesco Ricci; Benjamin Rich; Janosh Riebesell; Gian-Marco Rignanese; Andrew S. Rosen; Matthias Scheffler; Jonathan Schmidt; Jimmy-Xuan Shen; Andrei Sobolev; Ravishankar Sundararaman; Cooper Tezak; Victor Trinquet; Joel B. Varley; Derek Vigil-Fowler; Duo Wang; David Waroquiers; Mingjian Wen; Han Yang; Hui Zheng; Jiongzhi Zheng; Zhuoying Zhu; Anubhav Jain
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errSave
Accelerated data-driven materials science with the Materials Project
errNature Materials
IF38.5
err2025-07-03
err0
PREAI
errMatthew K. Horton; Patrick Huck; Ruo Xi Yang; Jason M. Munro; Shyam Dwaraknath; Alex M. Ganose; Ryan S. Kingsbury; Mingjian Wen; Jimmy X. Shen; Tyler S. Mathis; Aaron D. Kaplan; Karlo Berket; Janosh Riebesell; Janine George; Andrew S. Rosen; Evan W. C. Spotte-Smith; Matthew J. McDermott; Orion A. Cohen; Alex Dunn; Matthew C. Kuner; Gian-Marco Rignanese; Guido Petretto; David Waroquiers; Sinead M. Griffin; Jeffrey B. Neaton; Daryl C. Chrzan; Mark Asta; Geoffroy Hautier; Shreyas Cholia; Gerbrand Ceder; Shyue Ping Ong; Anubhav Jain; Kristin A. Persson
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The Reliability of Hybrid Functionals for Accurate Fundamental and Optical Gap Prediction of Bulk Solids and Surfaces
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-05-08
err0
PREAI
errSagredo, Francisca; Camarasa-Gomez, Maria; Ricci, Francesco; Champagne, Aurelie; Kronik, Leeor; Neaton, Jeffrey B.
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errSave
Excitations in layered materials from a non-empirical Wannier-localized optimally- tuned screened range-separated hybrid functional
errNPJ COMPUTATIONAL MATERIALS
IF11.9
err2024-12-19
err0
errOAAI
errCamarasa-Gomez, Maria; Gant, Stephen E.; Ohad, Guy; Neaton, Jeffrey B.; Ramasubramaniam, Ashwin; Kronik, Leeor
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errSave
Electronic structure and optical properties of halide double perovskites from a Wannier-localized optimally-tuned screened range-separated hybrid functional
errPHYSICAL REVIEW MATERIALS
IF3.4
err2024-10-18
err0
errOAAI
errSagredo, Francisca; Gant, Stephen E.; Ohad, Guy; Haber, Jonah B.; Filip, Marina R.; Kronik, Leeor; Neaton, Jeffrey B.
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errSave
Equivariant Neural Networks Utilizing Molecular Clusters for Accurate Molecular Crystal Lattice Energy Predictions
errACS OMEGA
IF4.3
err2024-09-11
err1
errOAAI
errGupta, Ankur K.; Stulajter, Miko M.; Shaidu, Yusuf; Neaton, Jeffrey B.; de Jong, Wibe A.
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Removal of Chromium and Arsenic from Water Using Polyol-Functionalized Porous Aromatic Frameworks
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2024-08-16
err1
errOAAI
errUliana, Adam A.; Pezoulas, Ethan R.; Zakaria, N. Isaac; Johnson, Arun S.; Smith, Alex; Lu, Yubing; Shaidu, Yusuf; Velasquez, Ever O.; Jackson, Megan N.; Blum, Monika; Neaton, Jeffrey B.; Yano, Junko; Long, Jeffrey R.
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errSave
Nonempirical Prediction of the Length-Dependent Ionization Potential in Molecular Chains
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-08-13
err2
errOAAI
errOhad, Guy; Hartstein, Michal; Gould, Tim; Neaton, Jeffrey B.; Kronik, Leeor
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errSave
Rearrangement collision theory of phonon-driven exciton dissociation
errPHYSICAL REVIEW B
IF3.7
err2024-08-12
err1
errOAAI
errCoveney, Christopher J. N.; Haber, Jonah B.; Alvertis, Antonios M.; Neaton, Jeffrey B.; Filip, Marina R.
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errSave
Influence of Electronic Correlations on Electron-Phonon Interactions of Molecular Systems with the GW and Coupled Cluster Methods
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-07-02
err0
PREAI
errAlvertis, Antonios M.; Williams-Young, David B.; Bruneval, Fabien; Neaton, Jeffrey B.
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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
errNANO LETTERS
IF9.1
err2024-06-18
err3
errOAAI
errChan, Yang-hao; Naik, Mit H.; Haber, Jonah B.; Neaton, Jeffrey B.; Louie, Steven G.; Qiu, Diana Y.; da Jornada, Felipe H.
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Research Directions

No research directions
Co-authors
Cooperation Journals
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H-index: 198 · Papers: 5.5K
P
Peidong Yang
H-index: 192 · Papers: 682
D
Donald G. Truhlar
H-index: 187 · Papers: 1.9K
W
William A. Goddard
H-index: 184 · Papers: 2.4K
G
Gerbrand Ceder
H-index: 166 · Papers: 1.1K
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