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Journal Articles

Glass transition temperatures of binary oxides from ab initio simulations

Kiran Prasai, Riccardo Bassiri, Hai-Ping Cheng, Martin M. Fejer
Journal: APL Materials
APL Mater. 11, 081113 (2023)
https://doi.org/10.1063/5.0156863
Published: August 2023
View article titled, Glass transition temperatures of binary oxides from <em>ab initio</em> simulations
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Includes: Supplementary data
Journal Articles

Elastic softening and hardening at intersections between twin walls and surfaces in ferroelastic materials

Xiaomei He, Xiangdong Ding, Jun Sun, Guillaume F. Nataf, Ekhard K. H. Salje
Journal: APL Materials
APL Mater. 11, 071114 (2023)
https://doi.org/10.1063/5.0159836
Published: July 2023
View article titled, Elastic softening and hardening at intersections between twin walls and surfaces in ferroelastic materials
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Journal Articles

Toward new liquid crystal phases of DNA mesogens

Kit Gallagher, Jiaming Yu, David A. King, Ren Liu, Erika Eiser
Journal: APL Materials
APL Mater. 11, 061129 (2023)
https://doi.org/10.1063/5.0145570
Published: June 2023
View article titled, Toward new liquid crystal phases of DNA mesogens
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Includes: Supplementary data
Journal Articles

Local cation ordering in compositionally complex Ruddlesden–Popper n = 1 oxides

Bo Jiang, Krishna Chaitanya Pitike, De-Ye Lin, Stephen C. Purdy, Xin Wang, Yafan Zhao, Yuanpeng Zhang, Peter Metz, Antonio Macias, Harry M. Meyer, III, Albina Y. Borisevich, Jiaqiang Yan, Valentino R. Cooper, Craig A. Bridges, Katharine Page
Journal: APL Materials
APL Mater. 11, 051104 (2023)
https://doi.org/10.1063/5.0144766
Published: May 2023
View article titled, Local cation ordering in compositionally complex Ruddlesden–Popper <em>n</em> = 1 oxides
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Includes: Supplementary data
Journal Articles

Ambipolar charge transport in a non-fullerene acceptor

Franziska H. Hasenburg, Kun-Han Lin, Bas van der Zee, Paul W. M. Blom, Denis Andrienko, Gert-Jan A. H. Wetzelaer
Journal: APL Materials
APL Mater. 11, 021105 (2023)
https://doi.org/10.1063/5.0137073
Published: February 2023
View article titled, Ambipolar charge transport in a non-fullerene acceptor
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Includes: Supplementary data
Journal Articles

Uniaxial pulling and nano-scratching of a newly synthesized high entropy alloy

Pengfei Fan, Nirmal Kumar Katiyar, Xiaowang Zhou, Saurav Goel
Journal: APL Materials
APL Mater. 10, 111118 (2022)
https://doi.org/10.1063/5.0128135
Published: November 2022
View article titled, Uniaxial pulling and nano-scratching of a newly synthesized high entropy alloy
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Includes: Supplementary data
Journal Articles

Generative design, manufacturing, and molecular modeling of 3D architected materials based on natural language input

Yu-Chuan Hsu, Zhenze Yang, Markus J. Buehler
Journal: APL Materials
APL Mater. 10, 041107 (2022)
https://doi.org/10.1063/5.0082338
Published: April 2022
View article titled, Generative design, manufacturing, and molecular modeling of 3D architected materials based on natural language input
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Includes: Supplementary data
Journal Articles

Sodium and potassium ion rich ferroelectric solid electrolytes for traditional and electrode-less structural batteries

Federico Danzi, Mafalda Valente, Sylwia Terlicka, M. Helena Braga
Journal: APL Materials
APL Mater. 10, 031111 (2022)
https://doi.org/10.1063/5.0080054
Published: March 2022
View article titled, Sodium and potassium ion rich ferroelectric solid electrolytes for traditional and electrode-less structural batteries
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Includes: Supplementary data
Journal Articles

Density dependent local structures in InTe phase-change materials

Suyang Sun, Bo Zhang, Xudong Wang, Wei Zhang
Journal: APL Materials
APL Mater. 9, 121105 (2021)
https://doi.org/10.1063/5.0073400
Published: December 2021
View article titled, Density dependent local structures in InTe phase-change materials
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Includes: Supplementary data
Journal Articles

Structural features of chalcogenide glass SiTe: An ovonic threshold switching material

Rongchuan Gu, Meng Xu, Run Yu, Chong Qiao, Cai-Zhuang Wang, Kai-Ming Ho, Songyou Wang, Xiangshui Miao, Ming Xu
Journal: APL Materials
APL Mater. 9, 081101 (2021)
https://doi.org/10.1063/5.0059845
Published: August 2021
View article titled, Structural features of chalcogenide glass SiTe: An ovonic threshold switching material
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Includes: Supplementary data
Journal Articles

Theoretical calculation boosting the chemical vapor deposition growth of graphene film

Ting Cheng, Luzhao Sun, Zhirong Liu, Feng Ding, Zhongfan Liu
Journal: APL Materials
APL Mater. 9, 060906 (2021)
https://doi.org/10.1063/5.0051847
Published: June 2021
View article titled, Theoretical calculation boosting the chemical vapor deposition growth of graphene film
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Journal Articles

A comprehensive assessment of empirical potentials for carbon materials

Cheng Qian, Ben McLean, Daniel Hedman, Feng Ding
Journal: APL Materials
APL Mater. 9, 061102 (2021)
https://doi.org/10.1063/5.0052870
Published: June 2021
View article titled, A comprehensive assessment of empirical potentials for carbon materials
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Includes: Supplementary data
Journal Articles

Tuning electronic properties of conductive 2D layered metal–organic frameworks via host–guest interactions: Dioxygen as an electroactive chemical stimuli

Mohammad R. Momeni, Zeyu Zhang, David Dell’Angelo, Farnaz A. Shakib
Journal: APL Materials
APL Mater. 9, 051109 (2021)
https://doi.org/10.1063/5.0049317
Published: May 2021
View article titled, Tuning electronic properties of conductive 2D layered metal–organic frameworks via host–guest interactions: Dioxygen as an electroactive chemical stimuli
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Includes: Supplementary data
Journal Articles

Adversarial reverse mapping of condensed-phase molecular structures: Chemical transferability

Marc Stieffenhofer, Tristan Bereau, Michael Wand
Journal: APL Materials
APL Mater. 9, 031107 (2021)
https://doi.org/10.1063/5.0039102
Published: March 2021
View article titled, Adversarial reverse mapping of condensed-phase molecular structures: Chemical transferability
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Includes: Supplementary data
Journal Articles

High-throughput production of force-fields for solid-state electrolyte materials

Ryo Kobayashi, Yasuhiro Miyaji, Koki Nakano, Masanobu Nakayama
Journal: APL Materials
APL Mater. 8, 081111 (2020)
https://doi.org/10.1063/5.0015373
Published: August 2020
View article titled, High-throughput production of force-fields for solid-state electrolyte materials
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Includes: Supplementary data
Journal Articles

Phase separation in amorphous tantalum oxide from first principles

Christian Søndergaard Pedersen, Jin Hyun Chang, Yang Li, Nini Pryds, Juan Maria Garcia Lastra
Journal: APL Materials
APL Mater. 8, 071108 (2020)
https://doi.org/10.1063/5.0011390
Published: July 2020
View article titled, Phase separation in amorphous tantalum oxide from first principles
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Includes: Supplementary data
Journal Articles

A new perspective on lone pair dynamics in halide perovskites

Richard C. Remsing, Michael L. Klein
Journal: APL Materials
APL Mater. 8, 050902 (2020)
https://doi.org/10.1063/5.0001908
Published: May 2020
View article titled, A new perspective on lone pair dynamics in halide perovskites
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Journal Articles

Exploring non-adiabaticity to CO reduction reaction through ab initio molecular dynamics simulation

Fan Zheng, Lin-wang Wang
Journal: APL Materials
APL Mater. 8, 041115 (2020)
https://doi.org/10.1063/5.0002318
Published: April 2020
View article titled, Exploring non-adiabaticity to CO reduction reaction through <em>ab initio</em> molecular dynamics simulation
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Includes: Supplementary data
Journal Articles

Exhaustive and informatics-aided search for fast Li-ion conductor with NASICON-type structure using material simulation and Bayesian optimization

Koki Nakano, Yusuke Noda, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Ryo Kobayashi, Ichiro Takeuchi
Journal: APL Materials
APL Mater. 8, 041112 (2020)
https://doi.org/10.1063/5.0007414
Published: April 2020
View article titled, Exhaustive and informatics-aided search for fast Li-ion conductor with NASICON-type structure using material simulation and Bayesian optimization
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Includes: Supplementary data
Journal Articles

Combining large-scale screening and machine learning to predict the metal-organic frameworks for organosulfurs removal from high-sour natural gas

Hong Liang, Wenyuan Yang, Feng Peng, Zili Liu, Jie Liu, Zhiwei Qiao
Journal: APL Materials
APL Mater. 7, 091101 (2019)
https://doi.org/10.1063/1.5100765
Published: September 2019
View article titled, Combining large-scale screening and machine learning to predict the metal-organic frameworks for organosulfurs removal from high-sour natural gas
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Includes: Supplementary data