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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
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114118 (2023)
https://doi.org/10.1063/5.0155513
Published: September 2023
View article titled, Evaluation of the excitation spectra with diffusion Monte Carlo on an auxiliary bosonic ground state
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Journal Articles

Analysis of photon trajectories from diffusing single molecules

Irina V. Gopich, Jae-Yeol Kim, Hoi Sung Chung
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 024119 (2023)
https://doi.org/10.1063/5.0153114
Published: July 2023
View article titled, Analysis of photon trajectories from diffusing single molecules
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Journal Articles

Electron transfer at electrode interfaces via a straightforward quasiclassical fermionic mapping approach

Kenneth A. Jung, Joseph Kelly, Thomas E. Markland
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 014109 (2023)
https://doi.org/10.1063/5.0156136
Published: July 2023
View article titled, Electron transfer at electrode interfaces via a straightforward quasiclassical fermionic mapping approach
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Includes: Supplementary data
Journal Articles

Observation of the two-photon transition enhanced first hyperpolarizability spectra in cinnamaldehyde derivatives: A femtosecond regime study

Carlos H. D. dos Santos, Leandro H. Zucolotto Cocca, André Gasparotto Pelosi, Vasco F. Batista, Diana C. G. A. Pinto, M. Amparo F. Faustino, Marcelo G. Vivas, Jonathas de Paula Siqueira, Cleber R. Mendonça, Leonardo De Boni
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 214201 (2023)
https://doi.org/10.1063/5.0151622
Published: June 2023
View article titled, Observation of the two-photon transition enhanced first hyperpolarizability spectra in cinnamaldehyde derivatives: A femtosecond regime study
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Includes: Supplementary data
Journal Articles

Assessing the source of error in the Thomas–Fermi–von Weizsäcker density functional

Bishal Thapa, Xin Jing, John E. Pask, Phanish Suryanarayana, Igor I. Mazin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 214112 (2023)
https://doi.org/10.1063/5.0146167
Published: June 2023
View article titled, Assessing the source of error in the Thomas–Fermi–von Weizsäcker density functional
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Includes: Supplementary data
Journal Articles

Exceptional points treatment of cavity spectroscopies

Shaul Mukamel, Anqi Li, Michael Galperin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 154106 (2023)
https://doi.org/10.1063/5.0142022
Published: April 2023
View article titled, Exceptional points treatment of cavity spectroscopies
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Journal Articles

Variational theory of angulons and their rotational spectroscopy

Zhongda Zeng, Enderalp Yakaboylu, Mikhail Lemeshko, Tao Shi, Richard Schmidt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134301 (2023)
https://doi.org/10.1063/5.0135893
Published: April 2023
View article titled, Variational theory of angulons and their rotational spectroscopy
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Journal Articles

A derivation of the conditions under which bosonic operators exactly capture fermionic structure and dynamics

Andrés Montoya-Castillo, Thomas E. Markland
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 094112 (2023)
https://doi.org/10.1063/5.0138664
Published: March 2023
View article titled, A derivation of the conditions under which bosonic operators exactly capture fermionic structure and dynamics
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Journal Articles

Vibrationally resolved two-photon electronic spectra including vibrational pre-excitation: Theory and application to VIPER spectroscopy with two-photon excitation

Maximiliane Horz, Hafiz M. A. Masood, Hendrik Brunst, Javier Cerezo, David Picconi, Hannah Vormann, Madhava Shyam Niraghatam, Luuk J. G. W. van Wilderen, Jens Bredenbeck, Fabrizio Santoro, Irene Burghardt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 064201 (2023)
https://doi.org/10.1063/5.0132608
Published: February 2023
View article titled, Vibrationally resolved two-photon electronic spectra including vibrational pre-excitation: Theory and application to VIPER spectroscopy with two-photon excitation
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Includes: Supplementary data
Journal Articles

Pressure induced modification of the electronic properties of stilbene by two-photon spectroscopy

M. Agati, S. Fanetti, R. Bini
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 034505 (2023)
https://doi.org/10.1063/5.0133610
Published: January 2023
View article titled, Pressure induced modification of the electronic properties of stilbene by two-photon spectroscopy
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Includes: Supplementary data
Journal Articles

Strongly coupled intermediate electronic states in one-color two-photon single valence ionization of O2

Kirk A. Larsen, Roger Y. Bello, Robert R. Lucchese, C. William McCurdy, Daniel S. Slaughter, Thorsten Weber
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 024303 (2023)
https://doi.org/10.1063/5.0128846
Published: January 2023
View article titled, Strongly coupled intermediate electronic states in one-color two-photon single valence ionization of O<sub>2</sub>
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Includes: Supplementary data
Journal Articles

Collective response in light–matter interactions: The interplay between strong coupling and local dynamics

Bingyu Cui, Abraham Nizan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 114108 (2022)
https://doi.org/10.1063/5.0101528
Published: September 2022
View article titled, Collective response in light–matter interactions: The interplay between strong coupling and local dynamics
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Includes: Supplementary data
Journal Articles

On the thermodynamic properties of fictitious identical particles and the application to fermion sign problem

Yunuo Xiong, Hongwei Xiong
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 094112 (2022)
https://doi.org/10.1063/5.0106067
Published: September 2022
View article titled, On the thermodynamic properties of fictitious identical particles and the application to fermion sign problem
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Journal Articles

Uncovering the morphological effects of high-energy Ga+ focused ion beam milling on hBN single-photon emitter fabrication

Rachael Klaiss, Joshua Ziegler, David Miller, Kara Zappitelli, Kenji Watanabe, Takashi Taniguchi, Benjamín Alemán
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 074703 (2022)
https://doi.org/10.1063/5.0097581
Published: August 2022
View article titled, Uncovering the morphological effects of high-energy Ga<sup>+</sup> focused ion beam milling on hBN single-photon emitter fabrication
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Includes: Supplementary data
Journal Articles

Path integral molecular dynamics for thermodynamics and Green’s function of ultracold spinor bosons

Yongle Yu, Shujuan Liu, Hongwei Xiong, Yunuo Xiong
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 064110 (2022)
https://doi.org/10.1063/5.0102460
Published: August 2022
View article titled, Path integral molecular dynamics for thermodynamics and Green’s function of ultracold spinor bosons
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Journal Articles

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

Yunuo Xiong, Hongwei Xiong
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 204117 (2022)
https://doi.org/10.1063/5.0093472
Published: May 2022
View article titled, Numerical calculation of Green’s function and momentum distribution for spin-polarized fermions by path integral molecular dynamics
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Journal Articles

Electron transfer and spin–orbit coupling: Can nuclear motion lead to spin selective rates?

Suraj S. Chandran, Yanze Wu, Hung-Hsuan Teh, David H. Waldeck, Joseph E. Subotnik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 174113 (2022)
https://doi.org/10.1063/5.0086554
Published: May 2022
View article titled, Electron transfer and spin–orbit coupling: Can nuclear motion lead to spin selective rates?
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Journal Articles

Path integral molecular dynamics simulations for Green’s function in a system of identical bosons

Yunuo Xiong, Hongwei Xiong
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 134112 (2022)
https://doi.org/10.1063/5.0086118
Published: April 2022
View article titled, Path integral molecular dynamics simulations for Green’s function in a system of identical bosons
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Journal Articles

Analysis of the classical trajectory treatment of photon dynamics for polaritonic phenomena

Bart Rosenzweig, Norah M. Hoffmann, Lionel Lacombe, Neepa T. Maitra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 054101 (2022)
https://doi.org/10.1063/5.0079379
Published: February 2022
View article titled, Analysis of the classical trajectory treatment of photon dynamics for polaritonic phenomena
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Includes: Supplementary data
Journal Articles

Generalized discrete truncated Wigner approximation for nonadiabatic quantum-classical dynamics

Haifeng Lang, Oriol Vendrell, Philipp Hauke
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 024111 (2021)
https://doi.org/10.1063/5.0054696
Published: July 2021
View article titled, Generalized discrete truncated Wigner approximation for nonadiabatic quantum-classical dynamics
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Includes: Supplementary data