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Journal Articles

Why Na+ has higher propensity than K+ to condense DNA in a crowded environment

Egor S. Kolesnikov, Ivan Yu. Gushchin, Petr A. Zhilyaev, Alexey V. Onufriev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 145103 (2023)
https://doi.org/10.1063/5.0159341
Published: October 2023
View article titled, Why Na<sup>+</sup> has higher propensity than K<sup>+</sup> to condense DNA in a crowded environment
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Includes: Supplementary data
Journal Articles

The nature of supermolecular bonds: Investigating hydrocarbon linked beryllium solvated electron precursors

Benjamin A. Jackson, Evangelos Miliordos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 194302 (2022)
https://doi.org/10.1063/5.0089815
Published: May 2022
View article titled, The nature of supermolecular bonds: Investigating hydrocarbon linked beryllium solvated electron precursors
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Includes: Supplementary data
Journal Articles

Cooperative molecular structure in polaritonic and dark states

Editor’s Pick
Lorenz S. Cederbaum
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 184102 (2022)
https://doi.org/10.1063/5.0090047
Published: May 2022
View article titled, Cooperative molecular structure in polaritonic and dark states
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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

Multi-configuration electron–nuclear dynamics: An open-shell approach

Cong Wang, Inga S. Ulusoy, Lucas E. Aebersold, Angela K. Wilson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 154103 (2021)
https://doi.org/10.1063/5.0063478
Published: October 2021
View article titled, Multi-configuration electron–nuclear dynamics: An open-shell approach
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Includes: Supplementary data
Journal Articles

Characterization of the ultrafast spectral diffusion and vibronic coherence of TIPS-pentacene using 2D electronic spectroscopy

Duc Viet Le, Jessica M. de la Perrelle, Thanh Nhut Do, Xuan Leng, Patrick C. Tapping, Gregory D. Scholes, Tak W. Kee, Howe-Siang Tan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 014302 (2021)
https://doi.org/10.1063/5.0055528
Published: July 2021
View article titled, Characterization of the ultrafast spectral diffusion and vibronic coherence of TIPS-pentacene using 2D electronic spectroscopy
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Includes: Supplementary data
Journal Articles

Nuclear–electronic orbital Ehrenfest dynamics

Editor’s Pick
Luning Zhao, Andrew Wildman, Zhen Tao, Patrick Schneider, Sharon Hammes-Schiffer, Xiaosong Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 224111 (2020)
https://doi.org/10.1063/5.0031019
Published: December 2020
View article titled, Nuclear–electronic orbital Ehrenfest dynamics
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Includes: Supplementary data
Journal Articles

Does electronic coherence enhance anticorrelated pigment vibrations under realistic conditions?

Hong-Guang Duan, Michael Thorwart, R. J. Dwayne Miller
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 114115 (2019)
https://doi.org/10.1063/1.5119248
Published: September 2019
View article titled, Does electronic coherence enhance anticorrelated pigment vibrations under realistic conditions?
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Includes: Supplementary data
Journal Articles

Combining the mapping Hamiltonian linearized semiclassical approach with the generalized quantum master equation to simulate electronically nonadiabatic molecular dynamics

Ellen Mulvihill, Xing Gao, Yudan Liu, Alexander Schubert, Barry D. Dunietz, Eitan Geva
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 074103 (2019)
https://doi.org/10.1063/1.5110891
Published: August 2019
View article titled, Combining the mapping Hamiltonian linearized semiclassical approach with the generalized quantum master equation to simulate electronically nonadiabatic molecular dynamics
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Journal Articles

Non-equilibrium Green’s function theory for non-adiabatic effects in quantum transport: Inclusion of electron-electron interactions

Vincent F. Kershaw, Daniel S. Kosov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 074101 (2019)
https://doi.org/10.1063/1.5058735
Published: February 2019
View article titled, Non-equilibrium Green’s function theory for non-adiabatic effects in quantum transport: Inclusion of electron-electron interactions
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Journal Articles

A modified approach for simulating electronically nonadiabatic dynamics via the generalized quantum master equation

Ellen Mulvihill, Alexander Schubert, Xiang Sun, Barry D. Dunietz, Eitan Geva
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 034101 (2019)
https://doi.org/10.1063/1.5055756
Published: January 2019
View article titled, A modified approach for simulating electronically nonadiabatic dynamics via the generalized quantum master equation
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Journal Articles

Communication: Constrained molecular dynamics for polarizable models

Alessandro Coretti, Sara Bonella, Giovanni Ciccotti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 191102 (2018)
https://doi.org/10.1063/1.5055704
Published: November 2018
View article titled, Communication: Constrained molecular dynamics for polarizable models
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Journal Articles

The intersystem crossing of a cyclic (alkyl)(amino) carbene gold (i) complex

S. Thompson, J. Eng, T. J. Penfold
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 014304 (2018)
https://doi.org/10.1063/1.5032185
Published: July 2018
View article titled, The intersystem crossing of a cyclic (alkyl)(amino) carbene gold (<sc>i</sc>) complex
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Journal Articles

A walk through the approximations of ab initio multiple spawning

Benoit Mignolet, Basile F. E. Curchod
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 134110 (2018)
https://doi.org/10.1063/1.5022877
Published: April 2018
View article titled, A walk through the approximations of <em>ab initio</em> multiple spawning
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Journal Articles

Lessons on electronic decoherence in molecules from exact modeling

Wenxiang Hu, Bing Gu, Ignacio Franco
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 134304 (2018)
https://doi.org/10.1063/1.5004578
Published: April 2018
View article titled, Lessons on electronic decoherence in molecules from exact modeling
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Journal Articles

USAXS analysis of concentration-dependent self-assembling of polymer-brush-modified nanoparticles in ionic liquid: [I] concentrated-brush regime

Yohei Nakanishi, Ryohei Ishige, Hiroki Ogawa, Keita Sakakibara, Kohji Ohno, Takashi Morinaga, Takaya Sato, Toshiji Kanaya, Yoshinobu Tsujii
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 124902 (2018)
https://doi.org/10.1063/1.5017552
Published: March 2018
View article titled, USAXS analysis of concentration-dependent self-assembling of polymer-brush-modified nanoparticles in ionic liquid: [I] concentrated-brush regime
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Includes: Supplementary data
Journal Articles

Liquid-drop model for fragmentation of multiply charged mercury clusters

Masato Nakamura, René-Jean Tarento
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 084312 (2018)
https://doi.org/10.1063/1.5017289
Published: February 2018
View article titled, Liquid-drop model for fragmentation of multiply charged mercury clusters
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Journal Articles

Ultra-fast relaxation, decoherence, and localization of photoexcited states in π-conjugated polymers

Jonathan R. Mannouch, William Barford, Sarah Al-Assam
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 034901 (2018)
https://doi.org/10.1063/1.5009393
Published: January 2018
View article titled, Ultra-fast relaxation, decoherence, and localization of photoexcited states in <em>π</em>-conjugated polymers
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Journal Articles

Connectedness percolation of hard deformed rods

Tara Drwenski, Simone Dussi, Marjolein Dijkstra, René van Roij, Paul van der Schoot
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 224904 (2017)
https://doi.org/10.1063/1.5006380
Published: December 2017
View article titled, Connectedness percolation of hard deformed rods
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Journal Articles

Path-integral isomorphic Hamiltonian for including nuclear quantum effects in non-adiabatic dynamics

Xuecheng Tao, Philip Shushkov, Thomas F. Miller, III
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 102327 (2018)
https://doi.org/10.1063/1.5005544
Published: December 2017
View article titled, Path-integral isomorphic Hamiltonian for including nuclear quantum effects in non-adiabatic dynamics
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