Jeffrey B. Neaton

Lawrence Berkeley National Laboratory — United States

Engineering · Physical Sciences

95h-index39.2kcitations739works8.72yr avg
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Research Topics

Molecular Junctions and Nanostructures(132), X-ray Diffraction in Crystallography(90), Crystallization and Solubility Studies(85), 2D Materials and Applications(71), Perovskite Materials and Applications(70)

Publications738 total

Real-Space Quantification of Exciton Localization in Acene Crystals Using Wannier Function Decomposition
Journal of Chemical Theory and Computation·2025
Emergent Above-Gap Photoluminescence in Molecularly Engineered Hybrid Bilayer Crystals
ACS Nano·2025· 2 cited
Automated Workflow for Non-Empirical Wannier-Localized Optimal Tuning of Range-Separated Hybrid Functionals
arXiv (Cornell University)·2025Open Access
Real-Space Quantification of Exciton Localization in Acene Crystals Using Wannier Function Decomposition
arXiv (Cornell University)·2025Open Access
Tunable electronic energy level alignment and exciton diversity in organic-inorganic van der Waals heterostructures
ArXiv.org·2025· 1 citedOpen Access
Role of Fe intercalation on the electronic correlation in resistively switchable antiferromagnet Fe$_{x}$NbS$_2$
arXiv (Cornell University)·2025Open Access
Transferable dispersion-aware machine learning interatomic potentials for multilayer transition metal dichalcogenide heterostructures
npj Computational Materials·2025Open Access
Bulk‐Rashba Effect with Suppressed Spin Relaxation in a Polar Phase of Bi <sub>1‐</sub> <i> <sub>x</sub> </i> In <sub>1+</sub> <i> <sub>x</sub> </i> O <sub>3</sub>
Advanced Materials·2025Open Access
Accelerated data-driven materials science with the Materials Project
Nature Materials·2025· 85 citedOpen Access
Approach to Evaluating Reorganization Energies of Interfacial Electrochemical Reactions
ACS electrochemistry.·2025Open Access
Graphene-driven correlated electronic states in one dimensional defects within WS2
Nature Communications·2025Open Access
Electron-magnon coupling at the interface of a "twin-twisted" antiferromagnet
arXiv (Cornell University)·2025Open Access
Accurate point defect energy levels from non-empirical screened range-separated hybrid functionals: The case of native vacancies in ZnO
Physical Review Materials·2025· 3 citedOpen Access
The Reliability of Hybrid Functionals for Accurate Fundamental and Optical Gap Prediction of Bulk Solids and Surfaces
Journal of Chemical Theory and Computation·2025· 8 citedOpen Access
Exciton thermalization dynamics in monolayer <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>MoS</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>: A first-principles Boltzmann equation study
Physical review. B./Physical review. B·2025· 3 citedOpen Access
Transferable Dispersion-Aware Machine Learning Interatomic Potentials for Multilayer Transition Metal Dichalcogenide Heterostructures
2025Open Access
Approach to Evaluating Reorganization Energies of Interfacial Electrochemical Reactions
2025Open Access
Ultrafast Spontaneous Exciton Dissociation via Phonon Emission in BiVO$_4$
arXiv (Cornell University)·2025Open Access
Bright hybrid excitons in molecularly tunable bilayer crystals
arXiv (Cornell University)·2025Open Access
Theory of ab initio downfolding with arbitrary range electron-phonon coupling
arXiv (Cornell University)·2025Open Access
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Frequent Co-authors

Steven G. Louie(10), Karin M. Rabe(7), Latha Venkataraman(7), Berend Smit(6), Jeffrey R. Long(6), Kyuho Lee(5), Sahar Sharifzadeh(5), Jarad A. Mason(4), Eric D. Bloch(4), Allison L. Dzubak(4), Laura Gagliardi(4), Zhen–Fei Liu(4), Joshua D. Howe(4), D. Frank Ogletree(4), Alexander Weber‐Bargioni(4), David Vanderbilt(4), Li‐Chiang Lin(4), Sivan Refaely‐Abramson(4), Leeor Kronik(4), Umesh V. Waghmare(3)