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Journal Articles

A theoretical study on muoniated N-heterocyclic carbenes using path integral molecular dynamics

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Satoshi Orikono, Kazuaki Kuwahata, Tomomi Shimazaki, Masanori Tachikawa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 184305 (2024)
https://doi.org/10.1063/5.0234050
Published: November 2024
View articletitled, A theoretical study on muoniated N-heterocyclic carbenes using path integral molecular dynamics
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Journal Articles

Production of positronium chloride: A study of the charge exchange reaction between Ps and Cl−

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K. Lévêque-Simon, A. Camper, R. Taïeb, J. Caillat, C. Lévêque, E. Giner
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 104301 (2024)
https://doi.org/10.1063/5.0182498
Published: March 2024
View articletitled, Production of positronium chloride: A study of the charge exchange reaction between Ps and Cl−
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Journal Articles

Many-body theory calculations of positronic-bonded molecular dianions

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J. P. Cassidy, J. Hofierka, B. Cunningham, D. G. Green
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 084304 (2024)
https://doi.org/10.1063/5.0188719
Published: February 2024
View articletitled, Many-body theory calculations of positronic-bonded molecular dianions
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Journal Articles

A path integral molecular dynamics study on the muoniated xanthene-thione molecule

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Kazuaki Kuwahata, Shigekazu Ito, Masanori Tachikawa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 104301 (2023)
https://doi.org/10.1063/5.0159207
Published: September 2023
View articletitled, A path integral molecular dynamics study on the muoniated xanthene-thione molecule
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Journal Articles

Stability and bonding nature of positronic lithium molecular dianion

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Shumpei Ito, Daisuke Yoshida, Yukiumi Kita, Tomomi Shimazaki, Masanori Tachikawa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 204303 (2023)
https://doi.org/10.1063/5.0150246
Published: May 2023
View articletitled, Stability and bonding nature of positronic lithium molecular dianion
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Journal Articles

Multicomponent wavefunction-in-DFT embedding for positronium molecules

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Félix Moncada, Andrés Reyes
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134101 (2023)
https://doi.org/10.1063/5.0139813
Published: April 2023
View articletitled, Multicomponent wavefunction-in-DFT embedding for positronium molecules
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Includes: Supplementary data
Journal Articles

Positronium chemistry of a Fe2+/3+ solution under electrochemical control

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Philipp Brunner, Eva-Maria Steyskal, Stefan Topolovec, Roland Würschum
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 234202 (2022)
https://doi.org/10.1063/5.0129255
Published: December 2022
View articletitled, Positronium chemistry of a Fe2+/3+ solution under electrochemical control
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Includes: Supplementary data
Journal Articles

e+(PsH)2: A three-positron molecule with a positronic chemical bond

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Dario Bressanini
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 154302 (2022)
https://doi.org/10.1063/5.0089157
Published: April 2022
View articletitled, e+(PsH)2: A three-positron molecule with a positronic chemical bond
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Journal Articles

Two-component density functional theory for muonic molecules: Inclusion of the electron–positive muon correlation functional

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Mohammad Goli, Shant Shahbazian
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 044104 (2022)
https://doi.org/10.1063/5.0077179
Published: January 2022
View articletitled, Two-component density functional theory for muonic molecules: Inclusion of the electron–positive muon correlation functional
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Includes: Supplementary data
Journal Articles

Two positrons can form a chemical bond in (PsH)2

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Dario Bressanini
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 054306 (2021)
https://doi.org/10.1063/5.0059721
Published: August 2021
View articletitled, Two positrons can form a chemical bond in (PsH)2
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Journal Articles

The stability of e + H − 2

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Dario Bressanini
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 224306 (2021)
https://doi.org/10.1063/5.0053998
Published: June 2021
View articletitled, The stability of e + H − 2
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Journal Articles

A comparison of experimental and theoretical low energy positron scattering from furan

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Z. Cheong, G. M. Moreira, M. H. F. Bettega, F. Blanco, G. Garcia, M. J. Brunger, R. D. White, J. P. Sullivan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 244303 (2020)
https://doi.org/10.1063/5.0027874
Published: December 2020
View articletitled, A comparison of experimental and theoretical low energy positron scattering from furan
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Journal Articles

First-principles quantum Monte Carlo studies for prediction of double minima for positronic hydrogen molecular dianion

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Shumpei Ito, Daisuke Yoshida, Yukiumi Kita, Masanori Tachikawa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 224305 (2020)
https://doi.org/10.1063/5.0022673
Published: December 2020
View articletitled, First-principles quantum Monte Carlo studies for prediction of double minima for positronic hydrogen molecular dianion
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Journal Articles

Long-range interactions of the ground state muonium with atoms

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H. Yang, M.-S. Wu, L.-Y. Tang, M. W. J. Bromley, K. Varga, Z.-C. Yan, J.-Y. Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 124304 (2020)
https://doi.org/10.1063/1.5144977
Published: March 2020
View articletitled, Long-range interactions of the ground state muonium with atoms
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Journal Articles

Multicomponent equation-of-motion coupled cluster singles and doubles: Theory and calculation of excitation energies for positronium hydride

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Fabijan Pavošević, Sharon Hammes-Schiffer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 161102 (2019)
https://doi.org/10.1063/1.5094035
Published: April 2019
View articletitled, Multicomponent equation-of-motion coupled cluster singles and doubles: Theory and calculation of excitation energies for positronium hydride
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Includes: Supplementary data
Journal Articles

Positron scattering from pyridine

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D. Stevens, T. J. Babij, J. R. Machacek, S. J. Buckman, M. J. Brunger, R. D. White, G. García, F. Blanco, L. Ellis-Gibbings, J. P. Sullivan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 144308 (2018)
https://doi.org/10.1063/1.5024246
Published: April 2018
View articletitled, Positron scattering from pyridine
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Journal Articles

Computational prediction of muon stopping sites using ab initio random structure searching (AIRSS)

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Leandro Liborio, Simone Sturniolo, Dominik Jochym
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 134114 (2018)
https://doi.org/10.1063/1.5024450
Published: April 2018
View articletitled, Computational prediction of muon stopping sites using ab initio random structure searching (AIRSS)
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Journal Articles

The any particle molecular orbital grid-based Hartree-Fock (APMO-GBHF) approach

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Edwin Posada, Félix Moncada, Andrés Reyes
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 084113 (2018)
https://doi.org/10.1063/1.5012521
Published: February 2018
View articletitled, The any particle molecular orbital grid-based Hartree-Fock (APMO-GBHF) approach
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Journal Articles

Glassy dynamics of polymethylphenylsiloxane in one- and two-dimensional nanometric confinement—A comparison

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Wycliffe K. Kipnusu, Mohamed Elsayed, Reinhard Krause–Rehberg, Friedrich Kremer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 203302 (2017)
https://doi.org/10.1063/1.4974767
Published: February 2017
View articletitled, Glassy dynamics of polymethylphenylsiloxane in one- and two-dimensional nanometric confinement—A comparison
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Journal Articles

Positron and electron scattering by glycine and alanine: Shape resonances and methylation effect

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Fernanda B. Nunes, Márcio H. F. Bettega, Sergio d’Almeida Sanchez
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 214313 (2016)
https://doi.org/10.1063/1.4968602
Published: December 2016
View articletitled, Positron and electron scattering by glycine and alanine: Shape resonances and methylation effect
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