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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

Appl. Phys. Lett. 123, 121901 (2023)

https://doi.org/10.1063/5.0161198

Published: September 2023

View articletitled, High-throughput computation and machine learning of refractive index of polymers

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

Appl. Phys. Lett. 121, 062902 (2022)

https://doi.org/10.1063/5.0106721

Published: August 2022

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

Includes: Supplementary data

Journal Articles

Computational and training requirements for interatomic potential based on artificial neural network for estimating low thermal conductivity of silver chalcogenides

Kohei Shimamura, Yusuke Takeshita, Shogo Fukushima, Akihide Koura, Fuyuki Shimojo

J. Chem. Phys. 153, 234301 (2020)

https://doi.org/10.1063/5.0027058

Published: December 2020

View articletitled, Computational and training requirements for interatomic potential based on artificial neural network for estimating low thermal conductivity of silver chalcogenides

Includes: Supplementary data

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

J. Chem. Phys. 151, 124303 (2019)

https://doi.org/10.1063/1.5116420

Published: September 2019

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

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

AIP Advances 9, 045022 (2019)

https://doi.org/10.1063/1.5093566

Published: April 2019

View articletitled, Effects of chemical defects on anisotropic dielectric response of polyethylene

Includes: Supplementary data

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

J. Chem. Phys. 145, 224503 (2016)

https://doi.org/10.1063/1.4971791

Published: December 2016

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

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

Appl. Phys. Lett. 108, 071901 (2016)

https://doi.org/10.1063/1.4942191

Published: February 2016

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

Includes: Supplementary data

Journal Articles

Doping effect on photoabsorption and charge-separation dynamics in light-harvesting organic molecule

Satoshi Ohmura, Kenji Tsuruta, Fuyuki Shimojo, Aiichiro Nakano

AIP Advances 6, 015305 (2016)

https://doi.org/10.1063/1.4939848

Published: January 2016

View articletitled, Doping effect on photoabsorption and charge-separation dynamics in light-harvesting organic molecule

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

Appl. Phys. Lett. 107, 231903 (2015)

https://doi.org/10.1063/1.4937268

Published: December 2015

View articletitled, A crossover in anisotropic nanomechanochemistry of van der Waals crystals

Includes: Supplementary data

Journal Articles

Non-equilibrium dynamics in disordered materials: Ab initio molecular dynamics simulations

Satoshi Ohmura, Kiyonobu Nagaya, Fuyuki Shimojo, Makoto Yao

AIP Conf. Proc. 1673, 020006 (2015)

https://doi.org/10.1063/1.4928260

Published: August 2015

View articletitled, Non-equilibrium dynamics in disordered materials: Ab initio molecular dynamics simulations

Journal Articles

Enhanced charge recombination due to surfaces and twin defects in GaAs nanostructures

Evan Brown, Chunyang Sheng, Kohei Shimamura, Fuyuki Shimojo, Aiichiro Nakano

J. Appl. Phys. 117, 054307 (2015)

https://doi.org/10.1063/1.4907534

Published: February 2015

View articletitled, Enhanced charge recombination due to surfaces and twin defects in GaAs nanostructures

Journal Articles

Twin superlattice-induced large surface recombination velocity in GaAs nanostructures

Chunyang Sheng, Evan Brown, Fuyuki Shimojo, Aiichiro Nakano

Appl. Phys. Lett. 105, 231602 (2014)

https://doi.org/10.1063/1.4903487

Published: December 2014

View articletitled, Twin superlattice-induced large surface recombination velocity in GaAs nanostructures

Journal Articles

A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations

Fuyuki Shimojo, Shinnosuke Hattori, Rajiv K. Kalia, Manaschai Kunaseth, Weiwei Mou, Aiichiro Nakano, Ken-ichi Nomura, Satoshi Ohmura, Pankaj Rajak, Kohei Shimamura, Priya Vashishta

J. Chem. Phys. 140, 18A529 (2014)

https://doi.org/10.1063/1.4869342

Published: March 2014

View articletitled, A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations

Journal Articles

Critical size for the generation of misfit dislocations and their effects on electronic properties in GaAs nanosheets on Si substrate

Zaoshi Yuan, Kohei Shimamura, Fuyuki Shimojo, Aiichiro Nakano

J. Appl. Phys. 114, 074316 (2013)

https://doi.org/10.1063/1.4818957

Published: August 2013

View articletitled, Critical size for the generation of misfit dislocations and their effects on electronic properties in GaAs nanosheets on Si substrate

Journal Articles

Effects of twins on the electronic properties of GaAs

Kohei Shimamura, Zaoshi Yuan, Fuyuki Shimojo, Aiichiro Nakano

Appl. Phys. Lett. 103, 022105 (2013)

https://doi.org/10.1063/1.4811746

Published: July 2013

View articletitled, Effects of twins on the electronic properties of GaAs

Journal Articles

Nanoscopic mechanisms of singlet fission in amorphous molecular solid

Weiwei Mou, Shinnosuke Hattori, Pankaj Rajak, Fuyuki Shimojo, Aiichiro Nakano

Appl. Phys. Lett. 102, 173301 (2013)

https://doi.org/10.1063/1.4795138

Published: April 2013

View articletitled, Nanoscopic mechanisms of singlet fission in amorphous molecular solid

Includes: Supplementary data

Journal Articles

Dynamic asymmetry of self-diffusion in liquid ZnCl₂ under pressure: An ab initio molecular-dynamics study

Akihide Koura, Satoshi Ohmura, Fuyuki Shimojo

J. Chem. Phys. 138, 134504 (2013)

https://doi.org/10.1063/1.4798376

Published: April 2013

View articletitled, Dynamic asymmetry of self-diffusion in liquid ZnCl2 under pressure: An ab initio molecular-dynamics study

Includes: Supplementary data

Journal Articles

Interfacial design for reducing charge recombination in photovoltaics

Shinnosuke Hattori, Weiwei Mou, Pankaj Rajak, Fuyuki Shimojo, Aiichiro Nakano

Appl. Phys. Lett. 102, 093302 (2013)

https://doi.org/10.1063/1.4794983

Published: March 2013

View articletitled, Interfacial design for reducing charge recombination in photovoltaics

Journal Articles

Molecular control of photoexcited charge transfer and recombination at a quaterthiophene/zinc oxide interface

Weiwei Mou, Satoshi Ohmura, Fuyuki Shimojo, Aiichiro Nakano

Appl. Phys. Lett. 100, 203306 (2012)

https://doi.org/10.1063/1.4719206

Published: May 2012

View articletitled, Molecular control of photoexcited charge transfer and recombination at a quaterthiophene/zinc oxide interface

Includes: Supplementary data

Journal Articles

Enhanced charge transfer by phenyl groups at a rubrene/C₆₀ interface

Weiwei Mou, Satoshi Ohmura, Shinnosuke Hattori, Ken-ichi Nomura, Fuyuki Shimojo, Aiichiro Nakano

J. Chem. Phys. 136, 184705 (2012)

https://doi.org/10.1063/1.4712616

Published: May 2012

View articletitled, Enhanced charge transfer by phenyl groups at a rubrene/C60 interface

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

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

Computational and training requirements for interatomic potential based on artificial neural network for estimating low thermal conductivity of silver chalcogenides

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

Effects of chemical defects on anisotropic dielectric response of polyethylene

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

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

Doping effect on photoabsorption and charge-separation dynamics in light-harvesting organic molecule

A crossover in anisotropic nanomechanochemistry of van der Waals crystals

Non-equilibrium dynamics in disordered materials: Ab initio molecular dynamics simulations

Enhanced charge recombination due to surfaces and twin defects in GaAs nanostructures

Twin superlattice-induced large surface recombination velocity in GaAs nanostructures

A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations

Critical size for the generation of misfit dislocations and their effects on electronic properties in GaAs nanosheets on Si substrate

Effects of twins on the electronic properties of GaAs

Nanoscopic mechanisms of singlet fission in amorphous molecular solid

Dynamic asymmetry of self-diffusion in liquid ZnCl₂ under pressure: An ab initio molecular-dynamics study

Interfacial design for reducing charge recombination in photovoltaics

Molecular control of photoexcited charge transfer and recombination at a quaterthiophene/zinc oxide interface

Enhanced charge transfer by phenyl groups at a rubrene/C₆₀ interface

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