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Journal Articles

Alkali hydroxide (LiOH, NaOH, KOH) in water: Structural and vibrational properties, including neutron scattering results

Ruru Ma, Nitish Baradwaj, Ken-ichi Nomura, Aravind Krishnamoorthy, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 134309 (2024)
https://doi.org/10.1063/5.0186058
Published: April 2024
View article titled, Alkali hydroxide (LiOH, NaOH, KOH) in water: Structural and vibrational properties, including neutron scattering results
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Journal Articles

Kibble–Zurek scaling of nonequilibrium phase transition in barium titanate

Nitish Baradwaj, Aravind Krishnamoorthy, Ken-ichi Nomura, Aiichiro Nakano, Rajiv K. Kalia, Priya Vashishta
Journal: Applied Physics Letters
Appl. Phys. Lett. 123, 252901 (2023)
https://doi.org/10.1063/5.0176312
Published: December 2023
View article titled, Kibble–Zurek scaling of nonequilibrium phase transition in barium titanate
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Journal Articles

High-throughput computation and machine learning of refractive index of polymers

Ankit Mishra, Pankaj Rajak, Ayu Irie, Shogo Fukushima, Rajiv K. Kalia, Aiichiro Nakano, Ken-ichi Nomura, Fuyuki Shimojo, Priya Vashishta
Journal: Applied Physics Letters
Appl. Phys. Lett. 123, 121901 (2023)
https://doi.org/10.1063/5.0161198
Published: September 2023
View article titled, High-throughput computation and machine learning of refractive index of polymers
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Includes: Supplementary data
Journal Articles

Thickness dependence of dielectric constant of alumina films based on first-principles calculations

Shogo Fukushima, Rajiv K. Kalia, Aiichiro Nakano, Fuyuki Shimojo, Priya Vashishta
Journal: Applied Physics Letters
Appl. Phys. Lett. 121, 062902 (2022)
https://doi.org/10.1063/5.0106721
Published: August 2022
View article titled, Thickness dependence of dielectric constant of alumina films based on first-principles calculations
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Includes: Supplementary data
Journal Articles

Anisotropic atomistic shock response mechanisms of aramid crystals

Emily J. Gurniak, Subodh C. Tiwari, Sungwook Hong, Aiichiro Nakano, Rajiv K. Kalia, Priya Vashishta, Paulo S. Branicio
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 044105 (2022)
https://doi.org/10.1063/5.0102293
Published: August 2022
View article titled, Anisotropic atomistic shock response mechanisms of aramid crystals
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Includes: Supplementary data
Journal Articles

Mechanical behavior of ultralight nickel metamaterial

Pankaj Rajak, Aiichiro Nakano, Priya Vashishta, Rajiv Kalia
Journal: Applied Physics Letters
Appl. Phys. Lett. 118, 081902 (2021)
https://doi.org/10.1063/5.0031806
Published: February 2021
View article titled, Mechanical behavior of ultralight nickel metamaterial
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Includes: Supplementary data
Journal Articles

Carrier-specific dynamics in 2H-MoTe2 observed by femtosecond soft x-ray absorption spectroscopy using an x-ray free-electron laser

Alexander Britz, Andrew R. Attar, Xiang Zhang, Hung-Tzu Chang, Clara Nyby, Aravind Krishnamoorthy, Sang Han Park, Soonnam Kwon, Minseok Kim, Dennis Nordlund, Sami Sainio, Tony F. Heinz, Stephen R. Leone, Aaron M. Lindenberg, Aiichiro Nakano, Pulickel Ajayan, Priya Vashishta, David Fritz, Ming-Fu Lin, Uwe Bergmann
Journal: Structural Dynamics
Struct. Dyn. 8, 014501 (2021)
https://doi.org/10.1063/4.0000048
Published: January 2021
View article titled, Carrier-specific dynamics in 2H-MoTe<sub>2</sub> observed by femtosecond soft x-ray absorption spectroscopy using an x-ray free-electron laser
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Includes: Supplementary data
Journal Articles

Fast deformation of shocked quartz and implications for planar deformation features observed in shocked quartz

Toshimori Sekine, Tomoko Sato, Norimasa Ozaki, Kohei Miyanishi, Ryosuke Kodama, Yusuke Seto, Yoshinori Tange, Subodh C. Tiwari, Aiichiro Nakano, Priya Vashishta
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2272, 080002 (2020)
https://doi.org/10.1063/12.0000930
Published: November 2020
View article titled, Fast deformation of shocked quartz and implications for planar deformation features observed in shocked quartz
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Journal Articles

Guidelines for creating artificial neural network empirical interatomic potential from first-principles molecular dynamics data under specific conditions and its application to α -Ag2Se

Kohei Shimamura, Shogo Fukushima, Akihide Koura, Fuyuki Shimojo, Masaaki Misawa, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Takashi Matsubara, Shigenori Tanaka
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 124303 (2019)
https://doi.org/10.1063/1.5116420
Published: September 2019
View article titled, Guidelines for creating artificial neural network empirical interatomic potential from first-principles molecular dynamics data under specific conditions and its application to α -Ag<sub>2</sub>Se
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Includes: Supplementary data
Journal Articles

Effects of chemical defects on anisotropic dielectric response of polyethylene

Shogo Fukushima, Subodh Tiwari, Hiroyuki Kumazoe, Rajiv K. Kalia, Aiichiro Nakano, Fuyuki Shimojo, Priya Vashishta
Journal: AIP Advances
AIP Advances 9, 045022 (2019)
https://doi.org/10.1063/1.5093566
Published: April 2019
View article titled, Effects of chemical defects on anisotropic dielectric response of polyethylene
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Includes: Supplementary data
Journal Articles

Thermal conductivity of MoS2 monolayers from molecular dynamics simulations

Aravind Krishnamoorthy, Pankaj Rajak, Payam Norouzzadeh, David J. Singh, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
Journal: AIP Advances
AIP Advances 9, 035042 (2019)
https://doi.org/10.1063/1.5085336
Published: March 2019
View article titled, Thermal conductivity of MoS<sub>2</sub> monolayers from molecular dynamics simulations
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Includes: Supplementary data
Journal Articles

Free energy of hydration and heat capacity of calcium dipicolinate in Bacillus spore cores

Ankit Mishra, Aravind Krishnamoorthy, Pankaj Rajak, Subodh Tiwari, Chunyang Sheng, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
Journal: Applied Physics Letters
Appl. Phys. Lett. 113, 113702 (2018)
https://doi.org/10.1063/1.5048507
Published: September 2018
View article titled, Free energy of hydration and heat capacity of calcium dipicolinate in <em>Bacillus</em> spore cores
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Includes: Supplementary data
Journal Articles

Anisotropic frictional heating and defect generation in cyclotrimethylene-trinitramine molecular crystals

Pankaj Rajak, Ankit Mishra, Chunyang Sheng, Subodh Tiwari, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
Journal: Applied Physics Letters
Appl. Phys. Lett. 112, 211604 (2018)
https://doi.org/10.1063/1.5025936
Published: May 2018
View article titled, Anisotropic frictional heating and defect generation in cyclotrimethylene-trinitramine molecular crystals
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Includes: Supplementary data
Journal Articles

Shock-induced microstructural response of mono- and nanocrystalline SiC ceramics

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Paulo S. Branicio, Jingyun Zhang, José P. Rino, Aiichiro Nakano, Rajiv K. Kalia, Priya Vashishta
Journal: Journal of Applied Physics
J. Appl. Phys. 123, 145902 (2018)
https://doi.org/10.1063/1.5023915
Published: April 2018
View article titled, Shock-induced microstructural response of mono- and nanocrystalline SiC ceramics
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Journal Articles

Plane shock loading on mono- and nano-crystalline silicon carbide

Paulo S. Branicio, Jingyun Zhang, José P. Rino, Aiichiro Nakano, Rajiv K. Kalia, Priya Vashishta
Journal: Applied Physics Letters
Appl. Phys. Lett. 112, 111909 (2018)
https://doi.org/10.1063/1.5025583
Published: March 2018
View article titled, Plane shock loading on mono- and nano-crystalline silicon carbide
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Journal Articles

Gel phase in hydrated calcium dipicolinate

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Pankaj Rajak, Ankit Mishra, Chunyang Sheng, Subodh Tiwari, Aravind Krishnamoorthy, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
Journal: Applied Physics Letters
Appl. Phys. Lett. 111, 213701 (2017)
https://doi.org/10.1063/1.5000394
Published: November 2017
View article titled, Gel phase in hydrated calcium dipicolinate
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Journal Articles

Multistage reaction pathways in detonating RDX

Ying Li, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
Journal: AIP Conference Proceedings
AIP Conf. Proc. 1793, 030007 (2017)
https://doi.org/10.1063/1.4971465
Published: January 2017
View article titled, Multistage reaction pathways in detonating RDX
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Journal Articles

Rotation mechanism of methylammonium molecules in organometal halide perovskite in cubic phase: An ab initio molecular dynamics study

Kohei Shimamura, Tomoya Hakamata, Fuyuki Shimojo, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 224503 (2016)
https://doi.org/10.1063/1.4971791
Published: December 2016
View article titled, Rotation mechanism of methylammonium molecules in organometal halide perovskite in cubic phase: An <em>ab initio</em> molecular dynamics study
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Includes: Supplementary data
Journal Articles

Crystalline anisotropy of shock-induced phenomena: Omni-directional multiscale shock technique

Kohei Shimamura, Masaaki Misawa, Satoshi Ohmura, Fuyuki Shimojo, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
Journal: Applied Physics Letters
Appl. Phys. Lett. 108, 071901 (2016)
https://doi.org/10.1063/1.4942191
Published: February 2016
View article titled, Crystalline anisotropy of shock-induced phenomena: Omni-directional multiscale shock technique
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Includes: Supplementary data
Journal Articles

A crossover in anisotropic nanomechanochemistry of van der Waals crystals

Kohei Shimamura, Masaaki Misawa, Ying Li, Rajiv K. Kalia, Aiichiro Nakano, Fuyuki Shimojo, Priya Vashishta
Journal: Applied Physics Letters
Appl. Phys. Lett. 107, 231903 (2015)
https://doi.org/10.1063/1.4937268
Published: December 2015
View article titled, A crossover in anisotropic nanomechanochemistry of van der Waals crystals
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Includes: Supplementary data