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Journal Articles

Accelerating polymer self-consistent field simulation and inverse DSA-lithography with deep neural networks

Haolan Wang, Sikun Li, Jiale Zeng, Tao Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 104105 (2025)
https://doi.org/10.1063/5.0255288
Published: March 2025
View article titled, Accelerating polymer self-consistent field simulation and inverse DSA-lithography with deep neural networks
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Journal Articles

A NiAl-layered double hydroxides memristor with artificial synapse function and its Boolean logic applications

Ruibo Ai, Wang Luo, Xiaojun Liu, Tao Zhang, Jiqun Sang, Yaolin Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 044701 (2025)
https://doi.org/10.1063/5.0248908
Published: January 2025
View article titled, A NiAl-layered double hydroxides memristor with artificial synapse function and its Boolean logic applications
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Journal Articles

Anion photoelectron velocity-map imaging using a tunable laser at a 100 kHz repetition rate

Takuya Horio, Tasuku Nishizato, Yuta Suzuki, Kazuaki Matsumoto, Akira Terasaki
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 026101 (2025)
https://doi.org/10.1063/5.0245252
Published: January 2025
View article titled, Anion photoelectron velocity-map imaging using a tunable laser at a 100 kHz repetition rate
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Journal Articles

Systematic analysis of biomolecular conformational ensembles with PENSA

Martin Vögele, Neil J. Thomson, Sang T. Truong, Jasper McAvity, Ulrich Zachariae, Ron O. Dror
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 014101 (2025)
https://doi.org/10.1063/5.0235544
Published: January 2025
View article titled, Systematic analysis of biomolecular conformational ensembles with PENSA
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Journal Articles

Active learning of molecular data for task-specific objectives

Kunal Ghosh, Milica Todorović, Aki Vehtari, Patrick Rinke
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 014103 (2025)
https://doi.org/10.1063/5.0229834
Published: January 2025
View article titled, Active learning of molecular data for task-specific objectives
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Journal Articles

Data science shows that entropy correlates with accelerated zeolite crystallization in Monte Carlo simulations

Seungbo Hong, Giovanni Pireddu, Wei Fan, Rocio Semino, Scott M. Auerbach
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 234708 (2024)
https://doi.org/10.1063/5.0238061
Published: December 2024
View article titled, Data science shows that entropy correlates with accelerated zeolite crystallization in Monte Carlo simulations
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Journal Articles

Reservoir computing and advanced synaptic plasticity of sputter-deposited ZnO memristors with controllable threshold and nonvolatile switching behavior

Muhammad Ismail, Euncho Seo, Maria Rasheed, Yongjin Park, Chandreswar Mahata, Sungjun Kim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 224701 (2024)
https://doi.org/10.1063/5.0243669
Published: December 2024
View article titled, Reservoir computing and advanced synaptic plasticity of sputter-deposited ZnO memristors with controllable threshold and nonvolatile switching behavior
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Journal Articles

Lifetime mapping using femtosecond time-resolved photoemission electron microscopy

Norman Tze Wei Koo, Kyung Chul Woo, Justin Wei Xiang Lim, Zhi-Heng Loh
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 174201 (2024)
https://doi.org/10.1063/5.0232059
Published: November 2024
View article titled, Lifetime mapping using femtosecond time-resolved photoemission electron microscopy
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Journal Articles

Analysis of differential scanning calorimetry data for aged plutonium

Vincent P. Chiravalle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 164703 (2024)
https://doi.org/10.1063/5.0234018
Published: October 2024
View article titled, Analysis of differential scanning calorimetry data for aged plutonium
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Journal Articles

Surface weak ferromagnet coupling induced giant room-temperature spontaneous exchange bias in antiferromagnet Fe3BO6 polycrystals

Lifeng Wang, Ling Cai, Xiong He, Fanli Yang, Jie Chen, Lizhi Yi, Min Liu, Yunli Xu, Zhengcai Xia, Liqing Pan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 154706 (2024)
https://doi.org/10.1063/5.0225163
Published: October 2024
View article titled, Surface weak ferromagnet coupling induced giant room-temperature spontaneous exchange bias in antiferromagnet Fe<sub>3</sub>BO<sub>6</sub> polycrystals
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Journal Articles

Low temperature dynamics of H + HeH + →  H 2 + + He reaction: On the importance of long-range interaction

Jayakrushna Sahoo, Duncan Bossion, Tomás González-Lezana, Dahbia Talbi, Yohann Scribano
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 144312 (2024)
https://doi.org/10.1063/5.0233558
Published: October 2024
View article titled, Low temperature dynamics of H + HeH + →  H 2 + + He reaction: On the importance of long-range interaction
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Journal Articles

Resistance behavior of Sb7Se3 thin films based on flexible mica substrate

Yukun Wang, Yifeng Hu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 084713 (2024)
https://doi.org/10.1063/5.0224567
Published: August 2024
View article titled, Resistance behavior of Sb<sub>7</sub>Se<sub>3</sub> thin films based on flexible mica substrate
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Journal Articles

HfAlOx-based ferroelectric memristor for nociceptor and synapse functions

Dongyeol Ju, Yongjin Park, Minseo Noh, Minsuk Koo, Sungjun Kim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 084706 (2024)
https://doi.org/10.1063/5.0224896
Published: August 2024
View article titled, HfAlO<sub><em>x</em></sub>-based ferroelectric memristor for nociceptor and synapse functions
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Journal Articles

cclib 2.0: An updated architecture for interoperable computational chemistry

Eric Berquist, Amanda Dumi, Shiv Upadhyay, Omri D. Abarbanel, Minsik Cho, Sagar Gaur, Victor Hugo Cano Gil, Geoffrey R. Hutchison, Oliver S. Lee, Andrew S. Rosen, Sanjeed Schamnad, Felipe S. S. Schneider, Casper Steinmann, Maxim Stolyarchuk, Jonathon E. Vandezande, Weronika Zak, Karol M. Langner
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 042501 (2024)
https://doi.org/10.1063/5.0216778
Published: July 2024
View article titled, cclib 2.0: An updated architecture for interoperable computational chemistry
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Journal Articles

Efficient, nonparametric removal of noise and recovery of probability distributions from time series using nonlinear-correlation functions: Photon and photon-counting noise

Mainak Dhar, Mark A. Berg
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 034116 (2024)
https://doi.org/10.1063/5.0212157
Published: July 2024
View article titled, Efficient, nonparametric removal of noise and recovery of probability distributions from time series using nonlinear-correlation functions: Photon and photon-counting noise
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Journal Articles

Product-specific reaction kinetics in continuous uniform supersonic flows probed by chirped-pulse microwave spectroscopy

Théo Guillaume, Brian M. Hays, Divita Gupta, Ilsa R. Cooke, Omar Abdelkader Khedaoui, Thomas S. Hearne, Myriam Drissi, Ian R. Sims
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 204201 (2024)
https://doi.org/10.1063/5.0203428
Published: May 2024
View article titled, Product-specific reaction kinetics in continuous uniform supersonic flows probed by chirped-pulse microwave spectroscopy
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Journal Articles

Working with benchmark datasets in the Cuby framework

Jan Řezáč, Outi Vilhelmiina Kontkanen, Martin Nováček
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 202501 (2024)
https://doi.org/10.1063/5.0203372
Published: May 2024
View article titled, Working with benchmark datasets in the Cuby framework
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Includes: Supplementary data
Journal Articles

Effects of carbon concentration on the local atomic structure of amorphous GST

Robert J. Appleton, Zachary D. McClure, David P. Adams, Alejandro Strachan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 174702 (2024)
https://doi.org/10.1063/5.0203532
Published: May 2024
View article titled, Effects of carbon concentration on the local atomic structure of amorphous GST
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Includes: Supplementary data
Journal Articles

Comparing machine learning potentials for water: Kernel-based regression and Behler–Parrinello neural networks

Pablo Montero de Hijes, Christoph Dellago, Ryosuke Jinnouchi, Bernhard Schmiedmayer, Georg Kresse
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 114107 (2024)
https://doi.org/10.1063/5.0197105
Published: March 2024
View article titled, Comparing machine learning potentials for water: Kernel-based regression and Behler–Parrinello neural networks
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Journal Articles

CMaize: Simplifying inter-package modularity from the build up

Zachery Crandall, Theresa L. Windus, Ryan M. Richard
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 092502 (2024)
https://doi.org/10.1063/5.0196384
Published: March 2024
View article titled, CMaize: Simplifying inter-package modularity from the build up
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