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Journal Articles

Accurate DFT simulation of complex functional materials: Synergistic enhancements achieved by SCAN meta-GGA

Da Ke, Jianwei Sun, Yubo Zhang

J. Chem. Phys. 162, 014107 (2025)

https://doi.org/10.1063/5.0240018

Published: January 2025

View article titled, Accurate DFT simulation of complex functional materials: Synergistic enhancements achieved by SCAN meta-GGA

Journal Articles

Ferroelectric properties of HfAlO_x-based ferroelectric memristor devices for neuromorphic applications: Influence of top electrode deposition method

Woohyun Park, Yongjin Park, Sungjun Kim

J. Chem. Phys. 161, 234706 (2024)

https://doi.org/10.1063/5.0239966

Published: December 2024

View article titled, Ferroelectric properties of HfAlOx-based ferroelectric memristor devices for neuromorphic applications: Influence of top electrode deposition method

Journal Articles

Polarization-dependent photoemission electron microscopy for domain imaging of inorganic and molecular materials

Atreyie Ghosh, Joseph L. Spellberg, Sarah B. King

J. Chem. Phys. 161, 110901 (2024)

https://doi.org/10.1063/5.0225765

Published: September 2024

View article titled, Polarization-dependent photoemission electron microscopy for domain imaging of inorganic and molecular materials

Journal Articles

HfAlO_x-based ferroelectric memristor for nociceptor and synapse functions

Dongyeol Ju, Yongjin Park, Minseo Noh, Minsuk Koo, Sungjun Kim

J. Chem. Phys. 161, 084706 (2024)

https://doi.org/10.1063/5.0224896

Published: August 2024

View article titled, HfAlOx-based ferroelectric memristor for nociceptor and synapse functions

Journal Articles

Collective and non-collective molecular dynamics in a ferroelectric nematic liquid crystal studied by broadband dielectric spectroscopy

Aitor Erkoreka, Alenka Mertelj, Mingjun Huang, Satoshi Aya, Nerea Sebastián, Josu Martinez-Perdiguero

J. Chem. Phys. 159, 184502 (2023)

https://doi.org/10.1063/5.0173813

Published: November 2023

View article titled, Collective and non-collective molecular dynamics in a ferroelectric nematic liquid crystal studied by broadband dielectric spectroscopy

Includes: Supplementary data

Journal Articles

Realizing tunneling electroresistance effect in the Au/h-BN/In₂Se₃/Au vertical ferroelectric tunnel junction

Shuli Yang, Lili Kang, Xiaohong Zheng, Peng Jiang, Gaofeng Zhao

J. Chem. Phys. 159, 134702 (2023)

https://doi.org/10.1063/5.0166849

Published: October 2023

View article titled, Realizing tunneling electroresistance effect in the Au/h-BN/In2Se3/Au vertical ferroelectric tunnel junction

Journal Articles

First-principles property assessment of hybrid formate perovskites

Abduljelili Popoola, P. S. Ghosh, Maggie Kingsland, Ravi Kashikar, D. DeTellem, Yixuan Xu, S. Ma, S. Witanachchi, S. Lisenkov, I. Ponomareva

J. Chem. Phys. 159, 074702 (2023)

https://doi.org/10.1063/5.0159526

Published: August 2023

View article titled, First-principles property assessment of hybrid formate perovskites

Includes: Supplementary data

Journal Articles

Innovative all-organic dielectric composite for dielectric capacitor with great energy storage performance based on thermodynamic compatibility

Yue Zhang, Xin He, Sen Li, Changhai Zhang, Yongquan Zhang, Tiandong Zhang, Xuan Wang, Qingguo Chi

J. Chem. Phys. 158, 214902 (2023)

https://doi.org/10.1063/5.0154440

Published: June 2023

View article titled, Innovative all-organic dielectric composite for dielectric capacitor with great energy storage performance based on thermodynamic compatibility

Includes: Supplementary data

Journal Articles

Dipolar relaxation, conductivity, and polar order in AgCN

P. Lunkenheimer, A. Loidl, G. P. Johari

J. Chem. Phys. 158, 184503 (2023)

https://doi.org/10.1063/5.0148873

Published: May 2023

View article titled, Dipolar relaxation, conductivity, and polar order in AgCN

Journal Articles

Improved proton-transfer barriers with van der Waals density functionals: Role of repulsive non-local correlation

S. Seyedraoufi, Kristian Berland

J. Chem. Phys. 156, 244106 (2022)

https://doi.org/10.1063/5.0095128

Published: June 2022

View article titled, Improved proton-transfer barriers with van der Waals density functionals: Role of repulsive non-local correlation

Journal Articles

Layer and spontaneous polarizations in perovskite oxides and their interplay in multiferroic bismuth ferrite

Nicola A. Spaldin, Ipek Efe, Marta D. Rossell, Chiara Gattinoni

J. Chem. Phys. 154, 154702 (2021)

https://doi.org/10.1063/5.0046061

Published: April 2021

View article titled, Layer and spontaneous polarizations in perovskite oxides and their interplay in multiferroic bismuth ferrite

Journal Articles

0D/1D organic ferroelectrics/multiferroics for ultrahigh density integration: Helical hydrogen-bonded chains, multi-mode switching, and proton synaptic transistors

Yangyang Ren, Menghao Wu

J. Chem. Phys. 154, 044705 (2021)

https://doi.org/10.1063/5.0035745

Published: January 2021

View article titled, 0D/1D organic ferroelectrics/multiferroics for ultrahigh density integration: Helical hydrogen-bonded chains, multi-mode switching, and proton synaptic transistors

Includes: Supplementary data

Journal Articles

On the happiness of ferroelectric surfaces and its role in water dissociation: The example of bismuth ferrite

Ipek Efe, Nicola A. Spaldin, Chiara Gattinoni

J. Chem. Phys. 154, 024702 (2021)

https://doi.org/10.1063/5.0033897

Published: January 2021

View article titled, On the happiness of ferroelectric surfaces and its role in water dissociation: The example of bismuth ferrite

Includes: Supplementary data

Journal Articles

High performance BiFeO₃ ferroelectric nanostructured photocathodes

Shyamashis Das, Paul Fourmont, Daniele Benetti, Sylvain G. Cloutier, Riad Nechache, Zhiming M. Wang, Federico Rosei

J. Chem. Phys. 153, 084705 (2020)

https://doi.org/10.1063/5.0013192

Published: August 2020

View article titled, High performance BiFeO3 ferroelectric nanostructured photocathodes

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

Rafael Costa-Amaral, Yoshihiro Gohda

J. Chem. Phys. 152, 204701 (2020)

https://doi.org/10.1063/5.0008130

Published: May 2020

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

Includes: Supplementary data

Journal Articles

Catalysis on oxidized ferroelectric surfaces—Epitaxially strained LaTiO₂N and BaTiO₃ for photocatalytic water splitting

Nathalie Vonrüti, Ulrich Aschauer

J. Chem. Phys. 152, 024701 (2020)

https://doi.org/10.1063/1.5135751

Published: January 2020

View article titled, Catalysis on oxidized ferroelectric surfaces—Epitaxially strained LaTiO2N and BaTiO3 for photocatalytic water splitting

Includes: Supplementary data

Journal Articles

²¹Ne and ¹³¹Xe NMR study of electric field gradients and multinuclear NMR study of the composition of a ferroelectric liquid crystal

Susanna K. Ahola, Petri Ingman, Reino Laatikainen, Jari Sinkkonen, Jukka Jokisaari

J. Chem. Phys. 149, 234901 (2018)

https://doi.org/10.1063/1.5052499

Published: December 2018

View article titled, 21Ne and 131Xe NMR study of electric field gradients and multinuclear NMR study of the composition of a ferroelectric liquid crystal

Includes: Supplementary data

Journal Articles

Note: On the dielectric constant of nanoconfined water

Chao Zhang

J. Chem. Phys. 148, 156101 (2018)

https://doi.org/10.1063/1.5025150

Published: April 2018

View article titled, Note: On the dielectric constant of nanoconfined water

Journal Articles

Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids

Saber Naserifar, Daniel J. Brooks, William A. Goddard, III, Vaclav Cvicek

J. Chem. Phys. 146, 124117 (2017)

https://doi.org/10.1063/1.4978891

Published: March 2017

View article titled, Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids

Includes: Supplementary data

Journal Articles

An O(N) and parallel approach to integral problems by a kernel-independent fast multipole method: Application to polarization and magnetization of interacting particles

Xikai Jiang, Jiyuan Li, Xujun Zhao, Jian Qin, Dmitry Karpeev, Juan Hernandez-Ortiz, Juan J. de Pablo, Olle Heinonen

J. Chem. Phys. 145, 064307 (2016)

https://doi.org/10.1063/1.4960436

Published: August 2016

View article titled, An O(N) and parallel approach to integral problems by a kernel-independent fast multipole method: Application to polarization and magnetization of interacting particles

NARROW

Topics

Accurate DFT simulation of complex functional materials: Synergistic enhancements achieved by SCAN meta-GGA

Ferroelectric properties of HfAlO_x-based ferroelectric memristor devices for neuromorphic applications: Influence of top electrode deposition method

Polarization-dependent photoemission electron microscopy for domain imaging of inorganic and molecular materials

HfAlO_x-based ferroelectric memristor for nociceptor and synapse functions

Collective and non-collective molecular dynamics in a ferroelectric nematic liquid crystal studied by broadband dielectric spectroscopy

Realizing tunneling electroresistance effect in the Au/h-BN/In₂Se₃/Au vertical ferroelectric tunnel junction

First-principles property assessment of hybrid formate perovskites

Innovative all-organic dielectric composite for dielectric capacitor with great energy storage performance based on thermodynamic compatibility

Dipolar relaxation, conductivity, and polar order in AgCN

Improved proton-transfer barriers with van der Waals density functionals: Role of repulsive non-local correlation

Layer and spontaneous polarizations in perovskite oxides and their interplay in multiferroic bismuth ferrite

0D/1D organic ferroelectrics/multiferroics for ultrahigh density integration: Helical hydrogen-bonded chains, multi-mode switching, and proton synaptic transistors

On the happiness of ferroelectric surfaces and its role in water dissociation: The example of bismuth ferrite

High performance BiFeO₃ ferroelectric nanostructured photocathodes

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

Catalysis on oxidized ferroelectric surfaces—Epitaxially strained LaTiO₂N and BaTiO₃ for photocatalytic water splitting

²¹Ne and ¹³¹Xe NMR study of electric field gradients and multinuclear NMR study of the composition of a ferroelectric liquid crystal

Note: On the dielectric constant of nanoconfined water

Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids

An O(N) and parallel approach to integral problems by a kernel-independent fast multipole method: Application to polarization and magnetization of interacting particles

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