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Journal Articles

Electronic structure of graphene films prepared from water dispersions and their energy level alignments with organic semiconductors

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Woojin Shin, Seungsun Choi, Jooyeon Moon, Hyunbok Lee
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164703 (2025)
https://doi.org/10.1063/5.0251411
Published: April 2025
View articletitled, Electronic structure of graphene films prepared from water dispersions and their energy level alignments with organic semiconductors
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Journal Articles

Nature of the carrier dynamics and contrast formation on the photoactive material surfaces: Insight from ultrafast imaging to DFT calculations

Open Access
Sarvarkhodzha Nematulloev, Razan O. Nughays, Saidkhodzha Nematulloev, Simil Thomas, Dipti R. Naphade, Thomas Anthopoulos, Osman M. Bakr, Husam N. Alshareef, Omar F. Mohammed
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 234702 (2024)
https://doi.org/10.1063/5.0232253
Published: December 2024
View articletitled, Nature of the carrier dynamics and contrast formation on the photoactive material surfaces: Insight from ultrafast imaging to DFT calculations
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Journal Articles

On the mechanism for work function change of gold electrodes by ultrathin polyethyleneimine (PEI) films: Effect of molecular order

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Claudia S. G. Ferreira, Marcos S. Sousa, Florian S. Günther, Paulo B. Miranda
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 174709 (2024)
https://doi.org/10.1063/5.0234654
Published: November 2024
View articletitled, On the mechanism for work function change of gold electrodes by ultrathin polyethyleneimine (PEI) films: Effect of molecular order
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Journal Articles

The conductivity of Nb2O5 enhanced by the triple effect of fluorine doping, oxygen vacancy, and carbon modification for improving the lithium storage performance

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Yuda Lin, Yiheng Chen, Liting Qiu, Shenghui Zheng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 094708 (2024)
https://doi.org/10.1063/5.0193437
Published: March 2024
View articletitled, The conductivity of Nb2O5 enhanced by the triple effect of fluorine doping, oxygen vacancy, and carbon modification for improving the lithium storage performance
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Includes: Supplementary data
Journal Articles

Reorganization energy in a polybromide ionic liquid measured by scanning electrochemical cell microscopy

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Moonjoo Kim, Emmanuel Batsa Tetteh, Alan Savan, Bin Xiao, Alfred Ludwig, Wolfgang Schuhmann, Taek Dong Chung
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134707 (2023)
https://doi.org/10.1063/5.0143018
Published: April 2023
View articletitled, Reorganization energy in a polybromide ionic liquid measured by scanning electrochemical cell microscopy
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Includes: Supplementary data
Journal Articles

Dual passivation effects of ionic liquids enable efficient and stable perovskite solar cells

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Xiaofang Ye, Hongkun Cai, Tie Xu, Jian Ni, Jianjun Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134706 (2023)
https://doi.org/10.1063/5.0139669
Published: April 2023
View articletitled, Dual passivation effects of ionic liquids enable efficient and stable perovskite solar cells
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Includes: Supplementary data
Journal Articles

A pragmatic protocol for determining charge transfer states of molecules at metal surfaces by constrained density functional theory

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Gang Meng, Bin Jiang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 214103 (2022)
https://doi.org/10.1063/5.0124054
Published: December 2022
View articletitled, A pragmatic protocol for determining charge transfer states of molecules at metal surfaces by constrained density functional theory
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Journal Articles

Modeling stepped Pt/water interfaces at potential of zero charge with ab initio molecular dynamics

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Ao Chen, Jia-Bo Le, Yongbo Kuang, Jun Cheng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 094702 (2022)
https://doi.org/10.1063/5.0100678
Published: September 2022
View articletitled, Modeling stepped Pt/water interfaces at potential of zero charge with ab initio molecular dynamics
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Includes: Supplementary data
Journal Articles

Plasmonic reactivity of halogen thiophenols on gold nanoparticles studied by SERS and XPS

Open Access
Robin Schürmann, Anushree Dutta, Kenny Ebel, Kosti Tapio, Aleksandar R. Milosavljević, Ilko Bald
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 084708 (2022)
https://doi.org/10.1063/5.0098110
Published: August 2022
View articletitled, Plasmonic reactivity of halogen thiophenols on gold nanoparticles studied by SERS and XPS
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Includes: Supplementary data
Journal Articles

Structure and interactions at the Mg(0001)/water interface: An ab initio study

Open Access
R. M. Fogarty, B. X. Li, N. M. Harrison, A. P. Horsfield
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 244702 (2022)
https://doi.org/10.1063/5.0093562
Published: June 2022
View articletitled, Structure and interactions at the Mg(0001)/water interface: An ab initio study
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Includes: Supplementary data
Journal Articles

Static and dynamic water structures at interfaces: A case study with focus on Pt(111)

Open Access
Alexandra C. Dávila López, Thorben Eggert, Karsten Reuter, Nicolas G. Hörmann
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 194702 (2021)
https://doi.org/10.1063/5.0067106
Published: November 2021
View articletitled, Static and dynamic water structures at interfaces: A case study with focus on Pt(111)
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Includes: Supplementary data
Journal Articles

Breakdown of the ionization potential theorem of density functional theory in mesoscopic systems

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Vladimir U. Nazarov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 194105 (2021)
https://doi.org/10.1063/5.0070429
Published: November 2021
View articletitled, Breakdown of the ionization potential theorem of density functional theory in mesoscopic systems
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Journal Articles

Size and charge-state dependence of detachment energies of polyanionic silver clusters

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N. Iwe, K. Raspe, M. Müller, F. Martinez, L. Schweikhard, K.-H. Meiwes-Broer, J. Tiggesbäumker
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 164303 (2021)
https://doi.org/10.1063/5.0068278
Published: October 2021
View articletitled, Size and charge-state dependence of detachment energies of polyanionic silver clusters
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Journal Articles

The role of sub-surface hydrogen on CO2 reduction and dynamics on Ni(110): An ab initio molecular dynamics study

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Sarah I. Allec, Manh-Thuong Nguyen, Roger Rousseau, Vassiliki-Alexandra Glezakou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 044702 (2021)
https://doi.org/10.1063/5.0048894
Published: July 2021
View articletitled, The role of sub-surface hydrogen on CO2 reduction and dynamics on Ni(110): An ab initio molecular dynamics study
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Includes: Supplementary data
Journal Articles

Free silver nanoparticles doped by potassium: Work-function change in experiment and theory

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Mikko-Heikki Mikkelä, Kari Jänkälä, Marko Huttula, Olle Björneholm, Maxim Tchaplyguine
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 234708 (2021)
https://doi.org/10.1063/5.0052101
Published: June 2021
View articletitled, Free silver nanoparticles doped by potassium: Work-function change in experiment and theory
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Journal Articles

Role of support in tuning the properties of single atom catalysts: Cu, Ag, Au, Ni, Pd, and Pt adsorption on SiO2/Ru, SiO2/Pt, and SiO2/Si ultrathin films

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Tilak Das, Sergio Tosoni, Gianfranco Pacchioni
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 134706 (2021)
https://doi.org/10.1063/5.0048104
Published: April 2021
View articletitled, Role of support in tuning the properties of single atom catalysts: Cu, Ag, Au, Ni, Pd, and Pt adsorption on SiO2/Ru, SiO2/Pt, and SiO2/Si ultrathin films
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Includes: Supplementary data
Journal Articles

The effects of oxygen-induced phase segregation on the interfacial electronic structure and quantum efficiency of Cs3Sb photocathodes

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Alice Galdi, William J. I. DeBenedetti, Jan Balajka, Luca Cultrera, Ivan V. Bazarov, Jared M. Maxson, Melissa A. Hines
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 144705 (2020)
https://doi.org/10.1063/5.0024020
Published: October 2020
View articletitled, The effects of oxygen-induced phase segregation on the interfacial electronic structure and quantum efficiency of Cs3Sb photocathodes
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Includes: Supplementary data
Journal Articles

Mechanism of charge redistribution at the metal–semiconductor and semiconductor–semiconductor interfaces of metal–bilayer MoS2 junctions

Open Access
Qian Wang, Yangfan Shao, Xingqiang Shi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 244701 (2020)
https://doi.org/10.1063/5.0010849
Published: June 2020
View articletitled, Mechanism of charge redistribution at the metal–semiconductor and semiconductor–semiconductor interfaces of metal–bilayer MoS2 junctions
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Includes: Supplementary data
Journal Articles

First-principles study of the adsorption of 3d transition metals on BaO- and TiO2-terminated cubic-phase BaTiO3(001) surfaces

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Rafael Costa-Amaral, Yoshihiro Gohda
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 204701 (2020)
https://doi.org/10.1063/5.0008130
Published: May 2020
View articletitled, First-principles study of the adsorption of 3d transition metals on BaO- and TiO2-terminated cubic-phase BaTiO3(001) surfaces
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Includes: Supplementary data
Journal Articles

Support work function as a descriptor and predictor for the charge and morphology of deposited Au nanoparticles

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Sukanya Ghosh, Nisha Mammen, Shobhana Narasimhan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 144704 (2020)
https://doi.org/10.1063/1.5143642
Published: April 2020
View articletitled, Support work function as a descriptor and predictor for the charge and morphology of deposited Au nanoparticles
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Includes: Supplementary data