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Journal Articles

Enhanced energy storage performance in polyetherimide composites via oriented one-dimensional BZCT@BT core–shell filler

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Yu Feng, Jun Sun, Zhonghua Zhang, Puzhen Wang, Wenchao Zhang, Dong Yue, Qingguo Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 194904 (2024)
https://doi.org/10.1063/5.0236833
Published: November 2024
View articletitled, Enhanced energy storage performance in polyetherimide composites via oriented one-dimensional BZCT@BT core–shell filler
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Journal Articles

Vibrational sum frequency generation (VSFG) spectroscopy of water adsorption on surfaces of yttria-stabilized cubic zirconia (YSZ)

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Narendra M. Adhikari, Binyang Hou, Heather C. Allen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 194701 (2024)
https://doi.org/10.1063/5.0231569
Published: November 2024
View articletitled, Vibrational sum frequency generation (VSFG) spectroscopy of water adsorption on surfaces of yttria-stabilized cubic zirconia (YSZ)
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Journal Articles

Chemiresistive effect of p-type delafossite CuScO2 microsheets to gaseous alcohols

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Hai Liu, Yu Zong, Tingting Zhao, Zhi Yang, Lunchao Zhong, Wenhuan Zhu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054709 (2024)
https://doi.org/10.1063/5.0206331
Published: August 2024
View articletitled, Chemiresistive effect of p-type delafossite CuScO2 microsheets to gaseous alcohols
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Journal Articles

AFLOW-CCE for the thermodynamics of ionic materials

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Rico Friedrich, Stefano Curtarolo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 042501 (2024)
https://doi.org/10.1063/5.0184917
Published: January 2024
View articletitled, AFLOW-CCE for the thermodynamics of ionic materials
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Journal Articles

Computational approaches to point defect simulations for semiconductor solid solution alloys

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Kelsey J. Mirrielees, Jonathon N. Baker, Preston C. Bowes, Douglas L. Irving
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 094705 (2021)
https://doi.org/10.1063/5.0041127
Published: March 2021
View articletitled, Computational approaches to point defect simulations for semiconductor solid solution alloys
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Includes: Supplementary data
Journal Articles

Stability and anion diffusion kinetics of Yttria-stabilized zirconia resolved from machine learning global potential energy surface exploration

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Shu-Hui Guan, Ke-Xiang Zhang, Cheng Shang, Zhi-Pan Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 094703 (2020)
https://doi.org/10.1063/1.5142591
Published: March 2020
View articletitled, Stability and anion diffusion kinetics of Yttria-stabilized zirconia resolved from machine learning global potential energy surface exploration
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Includes: Supplementary data
Journal Articles

Few-monolayer yttria-doped zirconia films: Segregation and phase stabilization

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Peter Lackner, Amy J. Brandt, Ulrike Diebold, Michael Schmid
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 064709 (2020)
https://doi.org/10.1063/1.5140266
Published: February 2020
View articletitled, Few-monolayer yttria-doped zirconia films: Segregation and phase stabilization
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Journal Articles

Kinetics of Cr3+ to Cr4+ ion valence transformations and intra-lattice cation exchange of Cr4+ in Cr,Ca:YAG ceramics used as laser gain and passive Q-switching media

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M. A. Chaika, R. Tomala, W. Strek, D. Hreniak, P. Dluzewski, K. Morawiec, P. V. Mateychenko, A. G. Fedorov, A. G. Doroshenko, S. V. Parkhomenko, K. Lesniewska-Matys, D. Podniesinski, A. Kozłowska, G. Mancardi, O. M. Vovk
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 134708 (2019)
https://doi.org/10.1063/1.5118321
Published: October 2019
View articletitled, Kinetics of Cr3+ to Cr4+ ion valence transformations and intra-lattice cation exchange of Cr4+ in Cr,Ca:YAG ceramics used as laser gain and passive Q-switching media
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Journal Articles

Native point defects on hydrogen-passivated 4H–SiC (0001) surface and the effects on metal adsorptions

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Tingting Wang, Guiwu Liu, Yuanyuan Li, Haigang Hou, Ziwei Xu, Mingsong Wang, Guanjun Qiao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 024707 (2017)
https://doi.org/10.1063/1.4991847
Published: July 2017
View articletitled, Native point defects on hydrogen-passivated 4H–SiC (0001) surface and the effects on metal adsorptions
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Includes: Supplementary data
Journal Articles

On the electron density localization in elemental cubic ceramic and FCC transition metals by means of a localized electrons detector

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Yosslen Aray, Ricardo Paredes, Luis Javier Álvarez, Alejandro Martiz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 224504 (2017)
https://doi.org/10.1063/1.4985253
Published: June 2017
View articletitled, On the electron density localization in elemental cubic ceramic and FCC transition metals by means of a localized electrons detector
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Includes: Supplementary data
Journal Articles

Water/ice phase transition: The role of zirconium acetate, a compound with ice-shaping properties

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Moreno Marcellini, Francisco M. Fernandes, Dmytro Dedovets, Sylvain Deville
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 144504 (2017)
https://doi.org/10.1063/1.4979845
Published: April 2017
View articletitled, Water/ice phase transition: The role of zirconium acetate, a compound with ice-shaping properties
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Journal Articles

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

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Saber Naserifar, Daniel J. Brooks, William A. Goddard, III, Vaclav Cvicek
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 124117 (2017)
https://doi.org/10.1063/1.4978891
Published: March 2017
View articletitled, Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids
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Includes: Supplementary data
Journal Articles

First principles-based multiparadigm, multiscale strategy for simulating complex materials processes with applications to amorphous SiC films

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Saber Naserifar, William A. Goddard, III, Theodore T. Tsotsis, Muhammad Sahimi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 142, 174703 (2015)
https://doi.org/10.1063/1.4919797
Published: May 2015
View articletitled, First principles-based multiparadigm, multiscale strategy for simulating complex materials processes with applications to amorphous SiC films
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Journal Articles

Understanding generalized inversions of nuclear magnetic resonance transverse relaxation time in porous media

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J. Mitchell, T. C. Chandrasekera
Journal: The Journal of Chemical Physics
J. Chem. Phys. 141, 224201 (2014)
https://doi.org/10.1063/1.4903311
Published: December 2014
View articletitled, Understanding generalized inversions of nuclear magnetic resonance transverse relaxation time in porous media
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Journal Articles

The energy landscape of glassy dynamics on the amorphous hafnium diboride surface

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Duc Nguyen, Justin Mallek, Andrew N. Cloud, John R. Abelson, Gregory S. Girolami, Joseph Lyding, Martin Gruebele
Journal: The Journal of Chemical Physics
J. Chem. Phys. 141, 204501 (2014)
https://doi.org/10.1063/1.4901132
Published: November 2014
View articletitled, The energy landscape of glassy dynamics on the amorphous hafnium diboride surface
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Includes: Supplementary data
Journal Articles

Interaction of epitaxial silicene with overlayers formed by exposure to Al atoms and O2 molecules

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R. Friedlein, H. Van Bui, F. B. Wiggers, Y. Yamada-Takamura, A. Y. Kovalgin, M. P. de Jong
Journal: The Journal of Chemical Physics
J. Chem. Phys. 140, 204705 (2014)
https://doi.org/10.1063/1.4878375
Published: May 2014
View articletitled, Interaction of epitaxial silicene with overlayers formed by exposure to Al atoms and O2 molecules
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Journal Articles

A percolation-based model for the conductivity of nanofiber composites

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Avik P. Chatterjee
Journal: The Journal of Chemical Physics
J. Chem. Phys. 139, 224904 (2013)
https://doi.org/10.1063/1.4840098
Published: December 2013
View articletitled, A percolation-based model for the conductivity of nanofiber composites
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Journal Articles

Disordering and grain boundaries of (Ni,Fe)Cr2O4 spinels from atomistic calculations

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Alain Chartier, Bogdan Golovchuk, Stéphane Gossé, Laurent Van Brutzel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 139, 134702 (2013)
https://doi.org/10.1063/1.4822262
Published: October 2013
View articletitled, Disordering and grain boundaries of (Ni,Fe)Cr2O4 spinels from atomistic calculations
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Journal Articles

Mechanical spectra of glass-forming liquids. I. Low-frequency bulk and shear moduli of DC704 and 5-PPE measured by piezoceramic transducers

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Tina Hecksher, Niels Boye Olsen, Keith A. Nelson, Jeppe C. Dyre, Tage Christensen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 138, 12A543 (2013)
https://doi.org/10.1063/1.4789946
Published: February 2013
View articletitled, Mechanical spectra of glass-forming liquids. I. Low-frequency bulk and shear moduli of DC704 and 5-PPE measured by piezoceramic transducers
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Journal Articles

Mechanical spectra of glass-forming liquids. II. Gigahertz-frequency longitudinal and shear acoustic dynamics in glycerol and DC704 studied by time-domain Brillouin scattering

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Christoph Klieber, Tina Hecksher, Thomas Pezeril, Darius H. Torchinsky, Jeppe C. Dyre, Keith A. Nelson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 138, 12A544 (2013)
https://doi.org/10.1063/1.4789948
Published: February 2013
View articletitled, Mechanical spectra of glass-forming liquids. II. Gigahertz-frequency longitudinal and shear acoustic dynamics in glycerol and DC704 studied by time-domain Brillouin scattering
Open the PDF for Mechanical spectra of glass-forming liquids. II. Gigahertz-frequency longitudinal and shear acoustic dynamics in glycerol and DC704 studied by time-domain Brillouin scattering in another window