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

Satoshi Orikono, Kazuaki Kuwahata, Tomomi Shimazaki, Masanori Tachikawa

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

Journal Articles

Semi-empirical analysis of leptons in gases in crossed electric and magnetic fields. I. Electrons in helium

Malte Hildebrandt, Robert E. Robson

J. Chem. Phys. 159, 194115 (2023)

https://doi.org/10.1063/5.0172593

Published: November 2023

View articletitled, Semi-empirical analysis of leptons in gases in crossed electric and magnetic fields. I. Electrons in helium

Journal Articles

Semi-empirical analysis of leptons in gases in crossed electric and magnetic fields. Part II. Transverse compression of muon beams

Malte Hildebrandt, Robert E. Robson, Nathan Garland

J. Chem. Phys. 159, 194116 (2023)

https://doi.org/10.1063/5.0172598

Published: November 2023

View articletitled, Semi-empirical analysis of leptons in gases in crossed electric and magnetic fields. Part II. Transverse compression of muon beams

Journal Articles

Derivation and reinterpretation of the Fermi–Amaldi functional

Ivan P. Bosko, Viktor N. Staroverov

J. Chem. Phys. 159, 131101 (2023)

https://doi.org/10.1063/5.0166358

Published: October 2023

View articletitled, Derivation and reinterpretation of the Fermi–Amaldi functional

Journal Articles

Evaluation of the excitation spectra with diffusion Monte Carlo on an auxiliary bosonic ground state

Fernando A. Reboredo, Paul R. C. Kent, Jaron T. Krogel

J. Chem. Phys. 159, 114118 (2023)

https://doi.org/10.1063/5.0155513

Published: September 2023

View articletitled, Evaluation of the excitation spectra with diffusion Monte Carlo on an auxiliary bosonic ground state

Journal Articles

Dirac cones in bipartite square–octagon lattice: A theoretical approach

Junwei He, Zhirong Liu

J. Chem. Phys. 159, 044713 (2023)

https://doi.org/10.1063/5.0160658

Published: July 2023

View articletitled, Dirac cones in bipartite square–octagon lattice: A theoretical approach

Includes: Supplementary data

Journal Articles

Stability and bonding nature of positronic lithium molecular dianion

Shumpei Ito, Daisuke Yoshida, Yukiumi Kita, Tomomi Shimazaki, Masanori Tachikawa

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

Journal Articles

Sum-of-products form of the molecular electronic Hamiltonian and application within the MCTDH method

Sudip Sasmal, Oriol Vendrell

J. Chem. Phys. 157, 134102 (2022)

https://doi.org/10.1063/5.0120523

Published: October 2022

View articletitled, Sum-of-products form of the molecular electronic Hamiltonian and application within the MCTDH method

Includes: Supplementary data

Journal Articles

Numerical calculation of Green’s function and momentum distribution for spin-polarized fermions by path integral molecular dynamics

Yunuo Xiong, Hongwei Xiong

J. Chem. Phys. 156, 204117 (2022)

https://doi.org/10.1063/5.0093472

Published: May 2022

View articletitled, Numerical calculation of Green’s function and momentum distribution for spin-polarized fermions by path integral molecular dynamics

Journal Articles

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

Mohammad Goli, Shant Shahbazian

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

Includes: Supplementary data

Journal Articles

Search for CP-violating nuclear magnetic quadrupole moment using the LuOH⁺ cation

D. E. Maison, L. V. Skripnikov, V. V. Flambaum, M. Grau

J. Chem. Phys. 153, 224302 (2020)

https://doi.org/10.1063/5.0028983

Published: December 2020

View articletitled, Search for CP-violating nuclear magnetic quadrupole moment using the LuOH+ cation

Journal Articles

Thermodynamic free-energy spectrum theory for open quantum systems

Hong Gong, Yao Wang, Hou-Dao Zhang, Rui-Xue Xu, Xiao Zheng, YiJing Yan

J. Chem. Phys. 153, 214115 (2020)

https://doi.org/10.1063/5.0028429

Published: December 2020

View articletitled, Thermodynamic free-energy spectrum theory for open quantum systems

Journal Articles

Path integral molecular dynamics for fermions: Alleviating the sign problem with the Bogoliubov inequality

Barak Hirshberg, Michele Invernizzi, Michele Parrinello

J. Chem. Phys. 152, 171102 (2020)

https://doi.org/10.1063/5.0008720

Published: May 2020

View articletitled, Path integral molecular dynamics for fermions: Alleviating the sign problem with the Bogoliubov inequality

Includes: Supplementary data

Journal Articles

Threshold photodissociation dynamics of NO₂ studied by time-resolved cold target recoil ion momentum spectroscopy

Xiaoyan Ding, R. Forbes, M. Kübel, Kevin F. Lee, M. Spanner, A. Yu. Naumov, D. M. Villeneuve, A. Stolow, P. B. Corkum, A. Staudte

J. Chem. Phys. 151, 174301 (2019)

https://doi.org/10.1063/1.5095430

Published: November 2019

View articletitled, Threshold photodissociation dynamics of NO2 studied by time-resolved cold target recoil ion momentum spectroscopy

Journal Articles

Assessment of the self-consistency of electron-THF cross sections using electron swarm techniques: Mixtures of THF–Ar and THF–N₂

J. de Urquijo, M. J. E. Casey, L. N. Serkovic-Loli, D. G. Cocks, G. J. Boyle, D. B. Jones, M. J. Brunger, R. D. White

J. Chem. Phys. 151, 054309 (2019)

https://doi.org/10.1063/1.5108619

Published: August 2019

View articletitled, Assessment of the self-consistency of electron-THF cross sections using electron swarm techniques: Mixtures of THF–Ar and THF–N2

Includes: Supplementary data

Journal Articles

Complete active space and corrected density functional theories helping each other to describe vertical electronic π → π * excitations in prototype multiple-bonded molecules

Oleg V. Gritsenko, Katarzyna Pernal

J. Chem. Phys. 151, 024111 (2019)

https://doi.org/10.1063/1.5103220

Published: July 2019

View articletitled, Complete active space and corrected density functional theories helping each other to describe vertical electronic π → π * excitations in prototype multiple-bonded molecules

Journal Articles

Path integral Monte Carlo simulation of degenerate electrons: Permutation-cycle properties

T. Dornheim, S. Groth, A. V. Filinov, M. Bonitz

J. Chem. Phys. 151, 014108 (2019)

https://doi.org/10.1063/1.5093171

Published: July 2019

View articletitled, Path integral Monte Carlo simulation of degenerate electrons: Permutation-cycle properties

Journal Articles

Double- and multi-slit interference in photodetachment from nanometer organic molecular anions

Yuan Liu, Chuan-Gang Ning, Lai-Sheng Wang

J. Chem. Phys. 150, 244302 (2019)

https://doi.org/10.1063/1.5100799

Published: June 2019

View articletitled, Double- and multi-slit interference in photodetachment from nanometer organic molecular anions

Journal Articles

High-accuracy extrapolated ab initio thermochemistry. IV. A modified recipe for computational efficiency

James H. Thorpe, Chris A. Lopez, Thanh Lam Nguyen, Joshua H. Baraban, David H. Bross, Branko Ruscic, John F. Stanton

J. Chem. Phys. 150, 224102 (2019)

https://doi.org/10.1063/1.5095937

Published: June 2019

View articletitled, High-accuracy extrapolated ab initio thermochemistry. IV. A modified recipe for computational efficiency

Includes: Supplementary data

Journal Articles

Proton migration in hydrocarbons induced by slow highly charged ion impact

Y. Zhang, B. Wang, L. Wei, T. Jiang, W. Yu, R. Hutton, Y. Zou, L. Chen, B. Wei

J. Chem. Phys. 150, 204303 (2019)

https://doi.org/10.1063/1.5088690

Published: May 2019

View articletitled, Proton migration in hydrocarbons induced by slow highly charged ion impact

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

Semi-empirical analysis of leptons in gases in crossed electric and magnetic fields. I. Electrons in helium

Semi-empirical analysis of leptons in gases in crossed electric and magnetic fields. Part II. Transverse compression of muon beams

Derivation and reinterpretation of the Fermi–Amaldi functional

Evaluation of the excitation spectra with diffusion Monte Carlo on an auxiliary bosonic ground state

Dirac cones in bipartite square–octagon lattice: A theoretical approach

Stability and bonding nature of positronic lithium molecular dianion

Sum-of-products form of the molecular electronic Hamiltonian and application within the MCTDH method

Numerical calculation of Green’s function and momentum distribution for spin-polarized fermions by path integral molecular dynamics

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

Search for CP-violating nuclear magnetic quadrupole moment using the LuOH⁺ cation

Thermodynamic free-energy spectrum theory for open quantum systems

Path integral molecular dynamics for fermions: Alleviating the sign problem with the Bogoliubov inequality

Threshold photodissociation dynamics of NO₂ studied by time-resolved cold target recoil ion momentum spectroscopy

Assessment of the self-consistency of electron-THF cross sections using electron swarm techniques: Mixtures of THF–Ar and THF–N₂

Complete active space and corrected density functional theories helping each other to describe vertical electronic π → π * excitations in prototype multiple-bonded molecules

Path integral Monte Carlo simulation of degenerate electrons: Permutation-cycle properties

Double- and multi-slit interference in photodetachment from nanometer organic molecular anions

High-accuracy extrapolated ab initio thermochemistry. IV. A modified recipe for computational efficiency

Proton migration in hydrocarbons induced by slow highly charged ion impact

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