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Journal Articles

Analytical derivative approaches for vibro-polaritonic structures and properties. I. Formalism and implementation

Xunkun Huang, WanZhen Liang

J. Chem. Phys. 162, 024115 (2025)

https://doi.org/10.1063/5.0228891

Published: January 2025

View article titled, Analytical derivative approaches for vibro-polaritonic structures and properties. I. Formalism and implementation

Journal Articles

Theory of molecular emission power spectra. III. Non-Hermitian interactions in multichromophoric systems coupled with polaritons

Siwei Wang, Jia-Liang Huang, Liang-Yan Hsu

J. Chem. Phys. 161, 234113 (2024)

https://doi.org/10.1063/5.0235250

Published: December 2024

View article titled, Theory of molecular emission power spectra. III. Non-Hermitian interactions in multichromophoric systems coupled with polaritons

Journal Articles

Revisiting cavity-coupled 2DIR: A classical approach implicates reservoir modes

Cynthia G. Pyles, Blake S. Simpkins, Igor Vurgaftman, Jeffrey C. Owrutsky, Adam D. Dunkelberger

J. Chem. Phys. 161, 234202 (2024)

https://doi.org/10.1063/5.0239301

Published: December 2024

View article titled, Revisiting cavity-coupled 2DIR: A classical approach implicates reservoir modes

Journal Articles

Morphology- and crystal packing-dependent singlet fission and photodegradation in functionalized tetracene crystals and films

Winston T. Goldthwaite, Evan Lambertson, Madalyn Gragg, Dean Windemuller, John E. Anthony, Tim J. Zuehlsdorff, Oksana Ostroverkhova

J. Chem. Phys. 161, 194712 (2024)

https://doi.org/10.1063/5.0234494

Published: November 2024

View article titled, Morphology- and crystal packing-dependent singlet fission and photodegradation in functionalized tetracene crystals and films

Journal Articles

Perturbative analysis of the coherent state transformation in ab initio cavity quantum electrodynamics

Peyton Roden, Jonathan J. Foley, IV

J. Chem. Phys. 161, 194103 (2024)

https://doi.org/10.1063/5.0233717

Published: November 2024

View article titled, Perturbative analysis of the coherent state transformation in ab initio cavity quantum electrodynamics

Journal Articles

Open quantum dynamics with variational non-Gaussian states and the truncated Wigner approximation

Liam J. Bond, Bas Gerritsen, Jiří Minář, Jeremy T. Young, Johannes Schachenmayer, Arghavan Safavi-Naini

J. Chem. Phys. 161, 184113 (2024)

https://doi.org/10.1063/5.0226268

Published: November 2024

View article titled, Open quantum dynamics with variational non-Gaussian states and the truncated Wigner approximation

Journal Articles

Comparing parameterized and self-consistent approaches to ab initio cavity quantum electrodynamics for electronic strong coupling

Ruby Manderna, Nam Vu, Jonathan J. Foley, IV

J. Chem. Phys. 161, 174105 (2024)

https://doi.org/10.1063/5.0230565

Published: November 2024

View article titled, Comparing parameterized and self-consistent approaches to ab initio cavity quantum electrodynamics for electronic strong coupling

Journal Articles

All-electron first-principles GWΓ simulations for accurately predicting core-electron binding energies considering first-order three-point vertex corrections

Kenta Yoneyama, Yoshifumi Noguchi, Kaoru Ohno

J. Chem. Phys. 161, 154102 (2024)

https://doi.org/10.1063/5.0227580

Published: October 2024

View article titled, All-electron first-principles GWΓ simulations for accurately predicting core-electron binding energies considering first-order three-point vertex corrections

Journal Articles

Cavity Born–Oppenheimer approximation for molecules and materials via electric field response

John Bonini, Iman Ahmadabadi, Johannes Flick

J. Chem. Phys. 161, 154104 (2024)

https://doi.org/10.1063/5.0230983

Published: October 2024

View article titled, Cavity Born–Oppenheimer approximation for molecules and materials via electric field response

Journal Articles

No more gap-shifting: Stochastic many-body-theory based TDHF for accurate theory of polymethine cyanine dyes

Nadine C. Bradbury, Barry Y. Li, Tucker Allen, Justin R. Caram, Daniel Neuhauser

J. Chem. Phys. 161, 141101 (2024)

https://doi.org/10.1063/5.0223783

Published: October 2024

View article titled, No more gap-shifting: Stochastic many-body-theory based TDHF for accurate theory of polymethine cyanine dyes

Journal Articles

One molecule to couple them all: Toward realistic numbers of molecules in multiscale molecular dynamics simulations of exciton-polaritons

Ilia Sokolovskii, Dmitry Morozov, Gerrit Groenhof

J. Chem. Phys. 161, 134106 (2024)

https://doi.org/10.1063/5.0227515

Published: October 2024

View article titled, One molecule to couple them all: Toward realistic numbers of molecules in multiscale molecular dynamics simulations of exciton-polaritons

Journal Articles

Unifying methods for optimal control in non-Markovian quantum systems via process tensors

Carlos Ortega-Taberner, Eoin O’Neill, Eoin Butler, Gerald E. Fux, P. R. Eastham

J. Chem. Phys. 161, 124119 (2024)

https://doi.org/10.1063/5.0226031

Published: September 2024

View article titled, Unifying methods for optimal control in non-Markovian quantum systems via process tensors

Journal Articles

Photoluminescence decay of mobile carriers influenced by imperfect quenching at particle surfaces with subdiffusive spread

Ryuzi Katoh, Kazuhiko Seki

J. Chem. Phys. 161, 124706 (2024)

https://doi.org/10.1063/5.0226352

Published: September 2024

View article titled, Photoluminescence decay of mobile carriers influenced by imperfect quenching at particle surfaces with subdiffusive spread

Journal Articles

GW with hybrid functionals for large molecular systems

Tucker Allen, Minh Nguyen, Daniel Neuhauser

J. Chem. Phys. 161, 114116 (2024)

https://doi.org/10.1063/5.0219839

Published: September 2024

View article titled, GW with hybrid functionals for large molecular systems

Journal Articles

Unraveling abnormal collective effects via the non-monotonic number dependence of electron transfer in confined electromagnetic fields

Shravan Kumar Sharma, Hsing-Ta Chen

J. Chem. Phys. 161, 104102 (2024)

https://doi.org/10.1063/5.0225434

Published: September 2024

View article titled, Unraveling abnormal collective effects via the non-monotonic number dependence of electron transfer in confined electromagnetic fields

Journal Articles

Signatures of exciton–exciton annihilation in 2DES spectra including up to six-wave mixing processes

Vytautas Bubilaitis, Darius Abramavicius

J. Chem. Phys. 161, 104106 (2024)

https://doi.org/10.1063/5.0223724

Published: September 2024

View article titled, Signatures of exciton–exciton annihilation in 2DES spectra including up to six-wave mixing processes

Journal Articles

Beyond the “spine of hydration”: Chiral SFG spectroscopy detects DNA first hydration shell and base pair structures

Ethan A. Perets, Daniel Konstantinovsky, Ty Santiago, Pablo E. Videla, Matthew Tremblay, Luis Velarde, Victor S. Batista, Sharon Hammes-Schiffer, Elsa C. Y. Yan

J. Chem. Phys. 161, 095104 (2024)

https://doi.org/10.1063/5.0220479

Published: September 2024

View article titled, Beyond the “spine of hydration”: Chiral SFG spectroscopy detects DNA first hydration shell and base pair structures

Journal Articles

Incoherent ultrafast energy transfer in phycocyanin 620 from Thermosynechococcus vulcanus revealed by polarization-controlled two dimensional electronic spectroscopy

Jiayu Wang, Ruidan Zhu, Jiading Zou, Heyuan Liu, Hanting Meng, Zhanghe Zhen, Wenjun Li, Zhuan Wang, Hailong Chen, Yang Pu, Yuxiang Weng

J. Chem. Phys. 161, 085101 (2024)

https://doi.org/10.1063/5.0222587

Published: August 2024

View article titled, Incoherent ultrafast energy transfer in phycocyanin 620 from Thermosynechococcus vulcanus revealed by polarization-controlled two dimensional electronic spectroscopy

Journal Articles

Exciton energy transfer inside cavity—A benchmark study of polaritonic dynamics using the surface hopping method

Priyam Kumar De, Amber Jain

J. Chem. Phys. 161, 054117 (2024)

https://doi.org/10.1063/5.0216787

Published: August 2024

View article titled, Exciton energy transfer inside cavity—A benchmark study of polaritonic dynamics using the surface hopping method

Journal Articles

Oscillating direct electric current formed by a resonant tunneling diode inside a cavity with periodically oscillating mirrors

Jiene Guo, Milan Šindelka, Nimrod Moiseyev

J. Chem. Phys. 161, 044308 (2024)

https://doi.org/10.1063/5.0205463

Published: July 2024

View article titled, Oscillating direct electric current formed by a resonant tunneling diode inside a cavity with periodically oscillating mirrors

NARROW

Topics

Analytical derivative approaches for vibro-polaritonic structures and properties. I. Formalism and implementation

Theory of molecular emission power spectra. III. Non-Hermitian interactions in multichromophoric systems coupled with polaritons

Revisiting cavity-coupled 2DIR: A classical approach implicates reservoir modes

Morphology- and crystal packing-dependent singlet fission and photodegradation in functionalized tetracene crystals and films

Perturbative analysis of the coherent state transformation in ab initio cavity quantum electrodynamics

Open quantum dynamics with variational non-Gaussian states and the truncated Wigner approximation

Comparing parameterized and self-consistent approaches to ab initio cavity quantum electrodynamics for electronic strong coupling

All-electron first-principles GWΓ simulations for accurately predicting core-electron binding energies considering first-order three-point vertex corrections

Cavity Born–Oppenheimer approximation for molecules and materials via electric field response

No more gap-shifting: Stochastic many-body-theory based TDHF for accurate theory of polymethine cyanine dyes

One molecule to couple them all: Toward realistic numbers of molecules in multiscale molecular dynamics simulations of exciton-polaritons

Unifying methods for optimal control in non-Markovian quantum systems via process tensors

Photoluminescence decay of mobile carriers influenced by imperfect quenching at particle surfaces with subdiffusive spread

GW with hybrid functionals for large molecular systems

Unraveling abnormal collective effects via the non-monotonic number dependence of electron transfer in confined electromagnetic fields

Signatures of exciton–exciton annihilation in 2DES spectra including up to six-wave mixing processes

Beyond the “spine of hydration”: Chiral SFG spectroscopy detects DNA first hydration shell and base pair structures

Incoherent ultrafast energy transfer in phycocyanin 620 from Thermosynechococcus vulcanus revealed by polarization-controlled two dimensional electronic spectroscopy

Exciton energy transfer inside cavity—A benchmark study of polaritonic dynamics using the surface hopping method

Oscillating direct electric current formed by a resonant tunneling diode inside a cavity with periodically oscillating mirrors

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