Publications by authors named "Yulun Han"

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Exploring Peptide Bond Formation Using Transition State Search and Wave Packet Dynamics.
Sarah Ghazanfari, Yulun Han, Amara Arshad, Wenjie Xia, Svetlana Kilina

J Phys Chem Lett· July 2025

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Relaxation of Photoexcited Electron-Hole Pairs at Si(111) Surfaces with Adsorbed Ag Monolayered Clusters of Increasing Size.
Yulun Han, Tijo Vazhappilly, David A Micha, Dmitri S Kilin

J Phys Chem Lett· March 2025

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[2 + 2] Cycloaddition Produces Divalent Organic Color-Centers with Reduced Heterogeneity in Single-Walled Carbon Nanotubes.
Haoran Qu, Yulun Han, Jacob Fortner, Xiaojian Wu, Svetlana Kilina

J Am Chem Soc· August 2024

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Inter-Oligomer Interaction Influence on Photoluminescence in Cis-Polyacetylene Semiconductor Materials.
Kamrun N Keya, Yulun Han, Wenjie Xia, Dmitri Kilin

Polymers (Basel)· July 2024

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Effects of Surface Defects on Performance and Dynamics of CsPbIBr Perovskite: First-Principles Nonadiabatic Molecular Dynamics Simulations.
Bao Liu, Zhaoxin Wang, Shuping Huang, Yulun Han, Dmitri S Kilin

J Phys Chem Lett· May 2024

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Relationships between the Photodegradation Reaction Rate and Structural Properties of Polymer Systems.
Meade Erickson, Gerardo Casañola-Martin, Yulun Han, Bakhtiyor Rasulev, Dmitri Kilin

J Phys Chem B· March 2024

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Photochemical spin-state control of binding configuration for tailoring organic color center emission in carbon nanotubes.
Yu Zheng, Yulun Han, Braden M Weight, Zhiwei Lin, Brendan J Gifford, Han Htoon

Nat Commun· August 2022

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First-Principles Study on Optoelectronic Properties of Fe-Doped Montmorillonite Clay.
Sarah Ghazanfari, Yulun Han, Wenjie Xia, Dmitri S Kilin

J Phys Chem Lett· May 2022

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Molecular Dynamics Study of the Photodegradation of Polymeric Chains.
Meade Erickson, Yulun Han, Bakhtiyor Rasulev, Dmitri Kilin

J Phys Chem Lett· May 2022

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Electronic relaxation of photoexcited open and closed shell adsorbates on semiconductors: Ag and Ag on TiO.
Tijo Vazhappilly, Yulun Han, Dmitri S Kilin, David A Micha

J Chem Phys· March 2022

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Hot Carrier Dynamics at Ligated Silicon(111) Surfaces: A Computational Study.
Yulun Han, Kweeni Iduoku, Gena Grant, Bakhtiyor Rasulev, Alexey Leontyev

J Phys Chem Lett· August 2021

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Nonradiative Relaxation Dynamics of a Cesium Lead Halide Perovskite Photovoltaic Architecture: Effect of External Electric Fields.
Yulun Han, Dmitri S Kilin

J Phys Chem Lett· December 2020

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Bright Silicon Nanocrystals from a Liquid Precursor: Quasi-Direct Recombination with High Quantum Yield.
Todd A Pringle, Katharine I Hunter, Alexandra Brumberg, Kenneth J Anderson, Jeffrey A Fagan, Yulun Han

ACS Nano· April 2020

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First-Principles Molecular Dynamics of Monomethylhydrazine and Nitrogen Dioxide.
Yulun Han, Erik K Hobbie, Dmitri S Kilin

J Phys Chem Lett· May 2019

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Unraveling Photodimerization of Cyclohexasilane from Molecular Dynamics Studies.
Yulun Han, Kenneth Anderson, Erik K Hobbie, Philip Boudjouk, Dmitri S Kilin

J Phys Chem Lett· August 2018

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Unexpected high binding energy of CO on CHNHPbI lead-halide organic-inorganic perovskites via bicarbonate formation.
M T Nayakasinghe, Yulun Han, N Sivapragasam, Dmitri S Kilin, U Burghaus

Chem Commun (Camb)· August 2018

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Photoinduced Charge Transfer versus Fragmentation Pathways in Lanthanum Cyclopentadienyl Complexes.
Yulun Han, Qingguo Meng, Bakhtiyor Rasulev, P Stanley May, Mary T Berry

J Chem Theory Comput· September 2017

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Photofragmentation of Tetranitromethane: Spin-Unrestricted Time-Dependent Excited-State Molecular Dynamics.
Yulun Han, Bakhtiyor Rasulev, Dmitri S Kilin

J Phys Chem Lett· July 2017

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Photofragmentation of the Gas-Phase Lanthanum Isopropylcyclopentadienyl Complex: Computational Modeling vs Experiment.
Yulun Han, Qingguo Meng, Bakhtiyor Rasulev, P Stanley May, Mary T Berry

J Phys Chem A· November 2015

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(BMI)3LnCl6 crystals as models for the coordination environment of LnCl3 (Ln = Sm, Eu, Dy, Er, Yb) in 1-butyl-3-methylimidazolium chloride ionic-liquid solution.
Yulun Han, Cuikun Lin, Qingguo Meng, Fengrong Dai, Andrew G Sykes

Inorg Chem· June 2014

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catena-Poly[1-butyl-3-methyl-imidazolium [[dichlorido(methanol-κO)(propan-2-ol-κO)lanthanate(III)]-di-μ-chlorido]].
Yulun Han, Fengrong Dai, Andrew G Sykes, P Stanley May, Mary T Berry

Acta Crystallogr Sect E Struct Rep Online· March 2012

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