Neeraj Rai

Advanced Imaging Research (United States) — United States

Engineering · Physical Sciences

26h-index2.6kcitations92works6.12yr avg
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Research Topics

Phase Equilibria and Thermodynamics(19), Chemical Thermodynamics and Molecular Structure(13), Perovskite Materials and Applications(9), Catalysis and Hydrodesulfurization Studies(7), Synthesis and Properties of Aromatic Compounds(6)

Publications92 total

2025 National Science Foundation CSSI/CyberTraining/SCIPE Principal Investigator Meeting Report
Zenodo (CERN European Organization for Nuclear Research)·2026Open Access
2025 National Science Foundation CSSI/CyberTraining/SCIPE Principal Investigator Meeting Report
Zenodo (CERN European Organization for Nuclear Research)·2026Open Access
Optimized Photoemission from Organic Molecules in 2D Layered Halide Perovskites
arXiv (Cornell University)·2026Open Access
Optimized Photoemission from Organic Molecules in 2D Layered Halide Perovskites
Journal of the American Chemical Society·2026Open Access
Mechanistic insights into hydrogenation of furfural over bimetallic ruthenium molybdenum phosphides
SSRN Electronic Journal·2026Open Access
Probing Condensed-Phase Structure and Dynamics in Hierarchical Zeolites and Nanosheets for Catalytic Upgradation of Biomass (Final Report)
2025
Single-Particle Insights into the Electronic Structure and Enhanced Stability of CsPbBr3/FAPbBr3 Core/Crown Nanoplatelets at the Nanometer scale
2025
Python Library for Monte Carlo Simulations with Ab Initio and Machine-Learned Interatomic Potentials
Journal of Chemical Theory and Computation·2025
Lifting Triplet Degeneracy Through Organic‐Cation Driven Structural Perturbation to Modulate Luminescence of Sb <sup>3+</sup> ‐Doped Double Perovskite
Advanced Materials·2025· 4 cited
Solvation-Solvophobicity Interplay Drives Reentrant Swelling of Polymers in Poor Solvent Mixtures
2025Open Access
Predicting electronic properties of <i>π</i>-conjugated organic polymers using machine learning for optoelectronic applications
Machine Learning Engineering·2025Open Access
Lifting Triplet State Degeneracy through Organic Cation Driven Structural Perturbation to Modulate Luminescence of Sb3+-Doped Layered Double Perovskite
2025Open Access
Nature of molybdenum carbide surfaces for catalytic hydrogen dissociation using machine-learned potentials: an ensemble-averaged perspective
Catalysis Science & Technology·2025· 4 citedOpen Access
Inside Front Cover: Stimuli‐responsive photoluminescent copper(I) halides for scintillation, anticounterfeiting, and light‐emitting diode applications
Aggregate·2024· 3 citedOpen Access
Solvent structure and dynamics over Brønsted acid MWW zeolite nanosheets
The Journal of Chemical Physics·2024· 3 citedOpen Access
Stimuli‐responsive photoluminescent copper(I) halides for scintillation, anticounterfeiting, and light‐emitting diode applications
Aggregate·2024· 56 citedOpen Access
Stimuli-responsive Photoluminescent Copper(I) Halides for Scintillation, Anticounterfeiting and LED Applications
2024Open Access
Regulation of quantum spin conversions in a single molecular radical
Nature Nanotechnology·2024· 45 cited
Elucidating the structure of donor–acceptor conjugated polymer aggregates in liquid solution
Soft Matter·2024· 1 cited
Electronic properties and optical spectra of donor–acceptor conjugated organic polymers
Scientific Reports·2023· 18 citedOpen Access
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Frequent Co-authors

Md Abdus Sabuj(11), Md Masrul Huda(11), J. Ilja Siepmann(8), Edward J. Maginn(7), Yolanda Bonita(5), Varsha Jain(5), Jason C. Hicks(5), Md Shamim Howlader(5), W. Todd French(5), Himanshu Goel(5), Surya Prakash Tiwari(4), Zachary W. Windom(4), Chandra Shekar Sarap(3), Feiyang Geng(3), Yashpal Singh(3), Zhongxin Chen(2), Yuan Li(2), Weiya Zhu(2), Fei Huang(2), Naresh Eedugurala(2)