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Journal Articles

Self-organizing maps of unbiased ligand–target binding pathways and kinetics

Lara Callea, Camilla Caprai, Laura Bonati, Toni Giorgino, Stefano Motta
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 135102 (2024)
https://doi.org/10.1063/5.0225183
Published: October 2024
View article titled, Self-organizing maps of unbiased ligand–target binding pathways and kinetics
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Journal Articles

Reduction reactions at the interface between CdS quantum dot and Z-type ligands driven by electron injection in the electroluminescent processes

Xiangyu Huo, Yujuan Xie, Xian Wang, Li Zhang, Mingli Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 024304 (2024)
https://doi.org/10.1063/5.0196243
Published: July 2024
View article titled, Reduction reactions at the interface between CdS quantum dot and Z-type ligands driven by electron injection in the electroluminescent processes
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Journal Articles

The effect of ligands on the size distribution of copper nanoclusters: Insights from molecular dynamics simulations

Oren Elishav, Ofir Blumer, T. Kyle Vanderlick, Barak Hirshberg
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164301 (2024)
https://doi.org/10.1063/5.0202432
Published: April 2024
View article titled, The effect of ligands on the size distribution of copper nanoclusters: Insights from molecular dynamics simulations
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Includes: Supplementary data
Journal Articles

Tin-oxo nanoclusters for extreme ultraviolet photoresists: Effects of ligands, counterions, and doping

Tingli Du, Xiaowei Yang, Yanyan Zhao, Pingping Han, Jijun Zhao, Si Zhou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 154307 (2024)
https://doi.org/10.1063/5.0200630
Published: April 2024
View article titled, Tin-oxo nanoclusters for extreme ultraviolet photoresists: Effects of ligands, counterions, and doping
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Includes: Supplementary data
Journal Articles

Liquid lasing from solutions of ligand-engineered semiconductor nanocrystals

Max J. H. Tan, Shreya K. Patel, Jessica Chiu, Zhaoyun Tiffany Zheng, Teri W. Odom
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 154703 (2024)
https://doi.org/10.1063/5.0201731
Published: April 2024
View article titled, Liquid lasing from solutions of ligand-engineered semiconductor nanocrystals
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Includes: Supplementary data
Journal Articles

Prediction of stability constants of metal–ligand complexes by machine learning for the design of ligands with optimal metal ion selectivity

Federico Zahariev, Tamalika Ash, Erandika Karunaratne, Erin Stender, Mark S. Gordon, Theresa L. Windus, Marilú Pérez García
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 042502 (2024)
https://doi.org/10.1063/5.0176000
Published: January 2024
View article titled, Prediction of stability constants of metal–ligand complexes by machine learning for the design of ligands with optimal metal ion selectivity
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Includes: Supplementary data
Journal Articles

X-ray absorption spectroscopy and theoretical investigations of the effect of extended ligands in potassium organic matter interaction

Jocelyn A. Richardson, Hoshin Kim, Joshua J. Kas, Xiao You, Amity Andersen, Bojana Ginovska, Arunima Bhattacharjee, Ritimukta Sarangi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 044114 (2024)
https://doi.org/10.1063/5.0183603
Published: January 2024
View article titled, X-ray absorption spectroscopy and theoretical investigations of the effect of extended ligands in potassium organic matter interaction
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Includes: Supplementary data
Journal Articles

Role of a cyclopentadienyl ligand in a heteroleptic alkoxide precursor in atomic layer deposition

Hwi Yoon, Yujin Lee, Ga Yeon Lee, Seunggi Seo, Bo Keun Park, Taek-Mo Chung, Il-Kwon Oh, Hyungjun Kim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 024302 (2024)
https://doi.org/10.1063/5.0182690
Published: January 2024
View article titled, Role of a cyclopentadienyl ligand in a heteroleptic alkoxide precursor in atomic layer deposition
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Journal Articles

Regulation of aggregation-induced emission properties of Ag(0)@Ag(I) rich−thiolate core-shell nanoclusters: Ligand assembly dominated

Taiqun Yang, Lei Li, Jiafeng Zhou, Bingqian Shan, Hui Gao, Chun Zhu, Guoqing Chen, Kun Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 234702 (2023)
https://doi.org/10.1063/5.0174846
Published: December 2023
View article titled, Regulation of aggregation-induced emission properties of Ag(0)@Ag(I) rich−thiolate core-shell nanoclusters: Ligand assembly dominated
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Includes: Supplementary data
Journal Articles

Manipulation of hot-carrier cooling dynamics in CsPbBr3 quantum dots via site-selective ligand engineering

Hui Li, Jiachen Zhang, Qun Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 214707 (2023)
https://doi.org/10.1063/5.0175915
Published: December 2023
View article titled, Manipulation of hot-carrier cooling dynamics in CsPbBr<sub>3</sub> quantum dots via site-selective ligand engineering
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Includes: Supplementary data
Journal Articles

Sterically attenuated electronic communication in cobalt complexes of meridional isoquinoline-derived ligands for applications in electrocatalysis

Amelia G. Reid, Megan E. Moberg, Connor A. Koellner, Charles W. Machan, Diana A. Thornton, John C. Dickenson, Jeffry J. Stober, David A. Turner, Travis J. Tarring, Caleb A. Brown, Daniel P. Harrison
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 194306 (2023)
https://doi.org/10.1063/5.0174177
Published: November 2023
View article titled, Sterically attenuated electronic communication in cobalt complexes of meridional isoquinoline-derived ligands for applications in electrocatalysis
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Includes: Supplementary data
Journal Articles

Elucidating protein–ligand binding kinetics based on returning probability theory

Kento Kasahara, Ren Masayama, Kazuya Okita, Nobuyuki Matubayasi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 134103 (2023)
https://doi.org/10.1063/5.0165692
Published: October 2023
View article titled, Elucidating protein–ligand binding kinetics based on returning probability theory
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Includes: Supplementary data
Journal Articles

Capture of small clusters by ligand–solvent interaction

Ming-Yu Zhang, An-An Liu, Luyang Jiao, Shuhan Zhang, Lin-Han Jiang, Xianglei Kong, Dai-Wen Pang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 064301 (2023)
https://doi.org/10.1063/5.0155373
Published: August 2023
View article titled, Capture of small clusters by ligand–solvent interaction
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Includes: Supplementary data
Journal Articles

Elimination of the bias-stress effect in ligand-free quantum dot field-effect transistors

Jason Tolentino, Markelle Gibbs, Alex Abelson, Matt Law
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 044709 (2023)
https://doi.org/10.1063/5.0152100
Published: July 2023
View article titled, Elimination of the bias-stress effect in ligand-free quantum dot field-effect transistors
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Includes: Supplementary data
Journal Articles

A deep encoder–decoder framework for identifying distinct ligand binding pathways

Satyabrata Bandyopadhyay, Jagannath Mondal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 194103 (2023)
https://doi.org/10.1063/5.0145197
Published: May 2023
View article titled, A deep encoder–decoder framework for identifying distinct ligand binding pathways
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Includes: Supplementary data
Journal Articles

Quantum dynamics reveal different ligand effects by vibrational excitation in the dissociative chemisorption of HCl on the Au/Ag(111) surface

Tianhui Liu, Huixia Shi, Bina Fu, Dong H. Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 244702 (2022)
https://doi.org/10.1063/5.0131503
Published: December 2022
View article titled, Quantum dynamics reveal different ligand effects by vibrational excitation in the dissociative chemisorption of HCl on the Au/Ag(111) surface
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Journal Articles

Ligand additivity relationships enable efficient exploration of transition metal chemical space

Naveen Arunachalam, Stefan Gugler, Michael G. Taylor, Chenru Duan, Aditya Nandy, Jon Paul Janet, Ralf Meyer, Jonas Oldenstaedt, Daniel B. K. Chu, Heather J. Kulik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 184112 (2022)
https://doi.org/10.1063/5.0125700
Published: November 2022
View article titled, Ligand additivity relationships enable efficient exploration of transition metal chemical space
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Includes: Supplementary data
Journal Articles

Impact of ligand deformation on the P , T -violation effects in the YbOH molecule

Anna Zakharova, Alexander Petrov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 154310 (2022)
https://doi.org/10.1063/5.0121110
Published: October 2022
View article titled, Impact of ligand deformation on the P , T -violation effects in the YbOH molecule
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Journal Articles

Structural prediction of anion thiolate protected gold clusters of [Au28+7n(SR)17+3n]− (n = 0–4)

Endong Wang, Junxia Ding, Wenhua Han, Shixia Luan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 124303 (2022)
https://doi.org/10.1063/5.0105226
Published: September 2022
View article titled, Structural prediction of anion thiolate protected gold clusters of [Au<sub>28+7n</sub>(SR)<sub>17+3n</sub>]<sup>−</sup> (n = 0–4)
Open the PDF for Structural prediction of anion thiolate protected gold clusters of [Au<sub>28+7n</sub>(SR)<sub>17+3n</sub>]<sup>−</sup> (n = 0–4) in another window
Includes: Supplementary data
Journal Articles

Sliding across a surface: Particles with fixed and mobile ligands

Janna Lowensohn, Laurie Stevens, Daniel Goldstein, Bortolo Matteo Mognetti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 164902 (2022)
https://doi.org/10.1063/5.0084848
Published: April 2022
View article titled, Sliding across a surface: Particles with fixed and mobile ligands
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Includes: Supplementary data