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Takahito Nakajima
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Journal Articles

Special Topic on High Performance Computing in Chemical Physics

Free
Tjerk P. Straatsma, Theresa L. Windus, Takahito Nakajima
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 210401 (2023)
https://doi.org/10.1063/5.0185894
Published: December 2023
View articletitled, Special Topic on High Performance Computing in Chemical Physics
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Journal Articles

REAlgo: Rapid and efficient algorithm for estimating MP2/CCSD energy gradients for large molecular clusters

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Subodh S. Khire, Takahito Nakajima, Shridhar R. Gadre
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 184109 (2023)
https://doi.org/10.1063/5.0174726
Published: November 2023
View articletitled, REAlgo: Rapid and efficient algorithm for estimating MP2/CCSD energy gradients for large molecular clusters
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Includes: Supplementary data
Journal Articles

Protein–ligand interactions from a quantum fragmentation perspective: The case of the SARS-CoV-2 main protease interacting with α-ketoamide inhibitors

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Luigi Genovese, William Dawson, Takahito Nakajima, Viviana Cristiglio, Valérie Vallet, Michel Masella
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 214121 (2023)
https://doi.org/10.1063/5.0148064
Published: June 2023
View articletitled, Protein–ligand interactions from a quantum fragmentation perspective: The case of the SARS-CoV-2 main protease interacting with α-ketoamide inhibitors
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Includes: Supplementary data
Journal Articles

Complexity reduction in density functional theory: Locality in space and energy

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William Dawson, Eisuke Kawashima, Laura E. Ratcliff, Muneaki Kamiya, Luigi Genovese, Takahito Nakajima
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 164114 (2023)
https://doi.org/10.1063/5.0142652
Published: April 2023
View articletitled, Complexity reduction in density functional theory: Locality in space and energy
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Includes: Supplementary data
Journal Articles

The core ionization energies calculated by delta SCF and Slater’s transition state theory

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Kimihiko Hirao, Takahito Nakajima, Bun Chan, Ho-Jin Lee
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 064112 (2023)
https://doi.org/10.1063/5.0140032
Published: February 2023
View articletitled, The core ionization energies calculated by delta SCF and Slater’s transition state theory
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Journal Articles

Douglas–Kroll and infinite order two-component transformations of Dirac–Fock operator

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Nobuki Inoue, Takahito Nakajima
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 044103 (2023)
https://doi.org/10.1063/5.0131926
Published: January 2023
View articletitled, Douglas–Kroll and infinite order two-component transformations of Dirac–Fock operator
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Journal Articles

Higher-order transition state approximation

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Takahito Nakajima, Kimihiko Hirao, Bun Chan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 114112 (2022)
https://doi.org/10.1063/5.0086173
Published: March 2022
View articletitled, Higher-order transition state approximation
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Includes: Supplementary data
Journal Articles

An improved Slater’s transition state approximation

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Kimihiko Hirao, Takahito Nakajima, Bun Chan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 034101 (2021)
https://doi.org/10.1063/5.0059934
Published: July 2021
View articletitled, An improved Slater’s transition state approximation
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Journal Articles

Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations

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Laura E. Ratcliff, William Dawson, Giuseppe Fisicaro, Damien Caliste, Stephan Mohr, Augustin Degomme, Brice Videau, Viviana Cristiglio, Martina Stella, Marco D’Alessandro, Stefan Goedecker, Takahito Nakajima, Thierry Deutsch, Luigi Genovese
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 194110 (2020)
https://doi.org/10.1063/5.0004792
Published: May 2020
View articletitled, Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations
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Journal Articles

Quantum mechanical/molecular mechanical trajectory surface hopping molecular dynamics simulation by spin-flip time-dependent density functional theory

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Noriyuki Minezawa, Takahito Nakajima
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 024119 (2020)
https://doi.org/10.1063/1.5132879
Published: January 2020
View articletitled, Quantum mechanical/molecular mechanical trajectory surface hopping molecular dynamics simulation by spin-flip time-dependent density functional theory
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Includes: Supplementary data
Journal Articles

Trajectory surface hopping molecular dynamics simulation by spin-flip time-dependent density functional theory

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Noriyuki Minezawa, Takahito Nakajima
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 204120 (2019)
https://doi.org/10.1063/1.5096217
Published: May 2019
View articletitled, Trajectory surface hopping molecular dynamics simulation by spin-flip time-dependent density functional theory
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Journal Articles

High-throughput screening of perovskite oxynitride and oxide materials for visible-light photocatalysis

Open Access
Keisuke Sawada, Takahito Nakajima
Journal: APL Materials
APL Mater. 6, 101103 (2018)
https://doi.org/10.1063/1.5041784
Published: October 2018
View articletitled, High-throughput screening of perovskite oxynitride and oxide materials for visible-light photocatalysis
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Includes: Supplementary data
Journal Articles

Correlation effects beyond coupled cluster singles and doubles approximation through Fock matrix dressing

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Rahul Maitra, Takahito Nakajima
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 204108 (2017)
https://doi.org/10.1063/1.5000571
Published: November 2017
View articletitled, Correlation effects beyond coupled cluster singles and doubles approximation through Fock matrix dressing
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Journal Articles

A quantum dynamics method for excited electrons in molecular aggregate system using a group diabatic Fock matrix

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Takehiro Yonehara, Takahito Nakajima
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 074110 (2017)
https://doi.org/10.1063/1.4998746
Published: August 2017
View articletitled, A quantum dynamics method for excited electrons in molecular aggregate system using a group diabatic Fock matrix
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Includes: Supplementary data
Journal Articles

A coupled cluster theory with iterative inclusion of triple excitations and associated equation of motion formulation for excitation energy and ionization potential

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Rahul Maitra, Yoshinobu Akinaga, Takahito Nakajima
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 074103 (2017)
https://doi.org/10.1063/1.4985916
Published: August 2017
View articletitled, A coupled cluster theory with iterative inclusion of triple excitations and associated equation of motion formulation for excitation energy and ionization potential
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Journal Articles

Group molecular orbital approach to solve the Huzinaga subsystem self-consistent-field equations

Open Access
Tomomi Shimazaki, Kazuo Kitaura, Dmitri G. Fedorov, Takahito Nakajima
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 084109 (2017)
https://doi.org/10.1063/1.4976646
Published: February 2017
View articletitled, Group molecular orbital approach to solve the Huzinaga subsystem self-consistent-field equations
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Includes: Supplementary data
Journal Articles

Color Doppler shear wave imaging and its application to breast imaging

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Yoshiki Yamakoshi, Takahito Nakajima, Mayuko Yamazaki, Ren Koda, Naoki Sunaguchi
Journal: The Journal of the Acoustical Society of America
J. Acoust. Soc. Am. 140, 3419 (2016)
https://doi.org/10.1121/1.4970997
Published: October 2016
View articletitled, Color Doppler shear wave imaging and its application to breast imaging
Journal Articles

A novel visualization method of bubble cavitation caused by infinitesimal amount of microbubbles

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Ren Koda, Yoshiki Yamakoshi, Takumu Origasa, Toshitaka Nakajima, Takahito Nakajima
Journal: The Journal of the Acoustical Society of America
J. Acoust. Soc. Am. 140, 3373 (2016)
https://doi.org/10.1121/1.4970778
Published: October 2016
View articletitled, A novel visualization method of bubble cavitation caused by infinitesimal amount of microbubbles
Journal Articles

Theoretical study on the cooperative exciton dissociation process based on dimensional and hot charge-transfer state effects in an organic photocell

Open Access
Tomomi Shimazaki, Takahito Nakajima
Journal: The Journal of Chemical Physics
J. Chem. Phys. 144, 234906 (2016)
https://doi.org/10.1063/1.4953905
Published: June 2016
View articletitled, Theoretical study on the cooperative exciton dissociation process based on dimensional and hot charge-transfer state effects in an organic photocell
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Journal Articles

Computational schemes in NTChem to treat molecular systems in external environments

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Yutaka Nakatsuka, Takahito Nakajima
Journal: AIP Conference Proceedings
AIP Conf. Proc. 1702, 090059 (2015)
https://doi.org/10.1063/1.4938867
Published: December 2015
View articletitled, Computational schemes in NTChem to treat molecular systems in external environments
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