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Journal Articles

Modeling solvation dynamics of transition metal redox ion through on-the-fly multi-objective Bayesian-optimized force field

Yuchi Chen, Qiangqiang Huang, Te-Huan Liu, Ronggui Yang, Xin Qian
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 124111 (2024)
https://doi.org/10.1063/5.0225520
Published: September 2024
View article titled, Modeling solvation dynamics of transition metal redox ion through on-the-fly multi-objective Bayesian-optimized force field
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Includes: Supplementary data
Journal Articles

Mechanical response of double-stranded DNA: Bend, twist, and overwind

Xuankang Mou, Kai Liu, Linli He, Shiben Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 085102 (2024)
https://doi.org/10.1063/5.0216585
Published: August 2024
View article titled, Mechanical response of double-stranded DNA: Bend, twist, and overwind
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Journal Articles

Accurate estimation of the normalized mutual information of multidimensional data

Daniel Nagel, Georg Diez, Gerhard Stock
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054108 (2024)
https://doi.org/10.1063/5.0217960
Published: August 2024
View article titled, Accurate estimation of the normalized mutual information of multidimensional data
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Journal Articles

Nanoclustering in non-ideal ethanol/heptane solutions alters solvation dynamics

Vivian F. Crum, Kevin J. Kubarych
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044507 (2024)
https://doi.org/10.1063/5.0216746
Published: July 2024
View article titled, Nanoclustering in non-ideal ethanol/heptane solutions alters solvation dynamics
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Journal Articles

Intermediate scattering function for polymer molecules: An approach based on relaxation mode analysis

Naoyuki Karasawa, Ayori Mitsutake, Hiroshi Takano
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 024902 (2024)
https://doi.org/10.1063/5.0211504
Published: July 2024
View article titled, Intermediate scattering function for polymer molecules: An approach based on relaxation mode analysis
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Journal Articles

Multitask methods for predicting molecular properties from heterogeneous data

K. E. Fisher, M. F. Herbst, Y. M. Marzouk
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 014114 (2024)
https://doi.org/10.1063/5.0201681
Published: July 2024
View article titled, Multitask methods for predicting molecular properties from heterogeneous data
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Journal Articles

Nuclear quantum effects on the vibrational dynamics of the water–air interface

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Deepak Ojha, Andrés Henao, Frederik Zysk, Thomas D. Kühne
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 204114 (2024)
https://doi.org/10.1063/5.0204071
Published: May 2024
View article titled, Nuclear quantum effects on the vibrational dynamics of the water–air interface
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Journal Articles

Particle size effect on surface/interfacial tension and Tolman length of nanomaterials: A simple experimental method combining with theoretical

Shengjiang Zhang, Yujia Xin, Yanan Sun, Ziheng Xi, Gan Wei, Meng Han, Bing Liang, Panpan Ou, Kangzhen Xu, Jiangyuan Qiu, Zaiyin Huang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 194708 (2024)
https://doi.org/10.1063/5.0204848
Published: May 2024
View article titled, Particle size effect on surface/interfacial tension and Tolman length of nanomaterials: A simple experimental method combining with theoretical
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Includes: Supplementary data
Journal Articles

Enhanced EMC—Advantages of partially known orientations in x-ray single particle imaging

August Wollter, Emiliano De Santis, Tomas Ekeberg, Erik G. Marklund, Carl Caleman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 114108 (2024)
https://doi.org/10.1063/5.0188772
Published: March 2024
View article titled, Enhanced EMC—Advantages of partially known orientations in x-ray single particle imaging
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Includes: Supplementary data
Journal Articles

How nuclear receptors transition between active and inactive forms: An energetic perspective

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Saurov Hazarika, Matthew Fehrle, C. Denise Okafor
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 115102 (2024)
https://doi.org/10.1063/5.0189234
Published: March 2024
View article titled, How nuclear receptors transition between active and inactive forms: An energetic perspective
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Includes: Supplementary data
Journal Articles

Analytic expressions for correlations in coarse-grained simple fluids

Siwei Luo, Mark Thachuk
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 224114 (2023)
https://doi.org/10.1063/5.0176714
Published: December 2023
View article titled, Analytic expressions for correlations in coarse-grained simple fluids
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Includes: Supplementary data
Journal Articles

Gradient boosted and statistical feature selection workflow for materials property predictions

Son Gyo Jung, Guwon Jung, Jacqueline M. Cole
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 194106 (2023)
https://doi.org/10.1063/5.0171540
Published: November 2023
View article titled, Gradient boosted and statistical feature selection workflow for materials property predictions
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Includes: Supplementary data
Journal Articles

Influence of friction on the packing efficiency and short-to-intermediate range structure of hard-sphere systems

Jiajun Tang, Xiaohui Wen, Zhen Zhang, Deyin Wang, Xinbiao Huang, Yujie Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 194901 (2023)
https://doi.org/10.1063/5.0175513
Published: November 2023
View article titled, Influence of friction on the packing efficiency and short-to-intermediate range structure of hard-sphere systems
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Includes: Supplementary data
Journal Articles

Gaussian approximation potentials: Theory, software implementation and application examples

Sascha Klawohn, James P. Darby, James R. Kermode, Gábor Csányi, Miguel A. Caro, Albert P. Bartók
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 174108 (2023)
https://doi.org/10.1063/5.0160898
Published: November 2023
View article titled, Gaussian approximation potentials: Theory, software implementation and application examples
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Includes: Supplementary data
Journal Articles

Surface coverage dynamics for reversible dissociative adsorption on finite linear lattices

Enrique Mercado, Hyun Tae Jung, Changho Kim, Alejandro L. Garcia, Andy J. Nonaka, John B. Bell
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 144107 (2023)
https://doi.org/10.1063/5.0171207
Published: October 2023
View article titled, Surface coverage dynamics for reversible dissociative adsorption on finite linear lattices
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Includes: Supplementary data
Journal Articles

Determining glass transition in all-atom acrylic polymeric melt simulations using machine learning

Atreyee Banerjee, Aysenur Iscen, Kurt Kremer, Oleksandra Kukharenko
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 074108 (2023)
https://doi.org/10.1063/5.0151156
Published: August 2023
View article titled, Determining glass transition in all-atom acrylic polymeric melt simulations using machine learning
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Includes: Supplementary data
Journal Articles

Using deep learning to accelerate magnetic resonance measurements of molecular exchange

Zhaowei Cheng, Songtao Hu, Guangxu Han, Ke Fang, Xinyu Jin, Alfredo Ordinola, Evren Özarslan, Ruiliang Bai
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 054201 (2023)
https://doi.org/10.1063/5.0159343
Published: August 2023
View article titled, Using deep learning to accelerate magnetic resonance measurements of molecular exchange
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Journal Articles

Symmetry- and gradient-enhanced Gaussian process regression for the active learning of potential energy surfaces in porous materials

Johannes K. Krondorfer, Christian W. Binder, Andreas W. Hauser
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 014115 (2023)
https://doi.org/10.1063/5.0154989
Published: July 2023
View article titled, Symmetry- and gradient-enhanced Gaussian process regression for the active learning of potential energy surfaces in porous materials
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Journal Articles

Carbonized titanium dioxide with good adsorption properties for cationic dyes via simple heat treatment

Maoliang Huang, Hongwei Wang, Yue Xiao, Kang Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 224702 (2023)
https://doi.org/10.1063/5.0146751
Published: June 2023
View article titled, Carbonized titanium dioxide with good adsorption properties for cationic dyes via simple heat treatment
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Includes: Supplementary data
Journal Articles

Understanding the sources of error in MBAR through asymptotic analysis

Xiang Sherry Li, Brian Van Koten, Aaron R. Dinner, Erik H. Thiede
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 214107 (2023)
https://doi.org/10.1063/5.0147243
Published: June 2023
View article titled, Understanding the sources of error in MBAR through asymptotic analysis
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Includes: Supplementary data