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Journal Articles

Thermodynamic and kinetic modeling of electrocatalytic reactions using a first-principles approach

Vasanthapandiyan M, Shagun Singh, Fernanda Bononi, Oliviero Andreussi, Naiwrit Karmodak
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 111001 (2023)
https://doi.org/10.1063/5.0165835
Published: September 2023
View article titled, Thermodynamic and kinetic modeling of electrocatalytic reactions using a first-principles approach
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Journal Articles

Chirality induced spin selectivity in chiral hybrid organic–inorganic perovskites

Jingying Wang, Baorui Mao, Zeev Valy Vardeny
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 091002 (2023)
https://doi.org/10.1063/5.0160032
Published: September 2023
View article titled, Chirality induced spin selectivity in chiral hybrid organic–inorganic perovskites
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Journal Articles

Molecular dynamics simulations of electrochemical interfaces

Liang Zeng, Jiaxing Peng, Jinkai Zhang, Xi Tan, Xiangyu Ji, Shiqi Li, Guang Feng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 091001 (2023)
https://doi.org/10.1063/5.0160729
Published: September 2023
View article titled, Molecular dynamics simulations of electrochemical interfaces
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Journal Articles

Single-molecule tracking to determine the abundances and stoichiometries of freely-diffusing protein complexes in living cells: Past applications and future prospects

Joshua Robert Prindle, Olivia Isabella Christiane de Cuba, Andreas Gahlmann
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 071002 (2023)
https://doi.org/10.1063/5.0155638
Published: August 2023
View article titled, Single-molecule tracking to determine the abundances and stoichiometries of freely-diffusing protein complexes in living cells: Past applications and future prospects
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Journal Articles

Optically detected magnetic resonance spectroscopic analyses on the role of magnetic ions in colloidal nanocrystals

Joanna Dehnel, Adi Harchol, Yahel Barak, Itay Meir, Faris Horani, Arthur Shapiro, Rotem Strassberg, Celso de Mello Donegá, Hilmi Volkan Demir, Daniel R. Gamelin, Kusha Sharma, Efrat Lifshitz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 071001 (2023)
https://doi.org/10.1063/5.0160787
Published: August 2023
View article titled, Optically detected magnetic resonance spectroscopic analyses on the role of magnetic ions in colloidal nanocrystals
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Journal Articles

Quantum chemical descriptors based on semiempirical methods for large biomolecules

Igor B. Grillo, Gabriel A. Urquiza-Carvalho, Gerd B. Rocha
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 201001 (2023)
https://doi.org/10.1063/5.0132687
Published: May 2023
View article titled, Quantum chemical descriptors based on semiempirical methods for large biomolecules
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Journal Articles

Composite nanoparticle-metal-organic frameworks for SERS sensing

Tolga Zorlu, Miguel A. Correa-Duarte, Ramon A. Alvarez-Puebla
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 171001 (2023)
https://doi.org/10.1063/5.0144695
Published: May 2023
View article titled, Composite nanoparticle-metal-organic frameworks for SERS sensing
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Journal Articles

Electrochemical hydrogen evolution on Pt-based catalysts from a theoretical perspective

Ke-Xiang Zhang, Zhi-Pan Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 141002 (2023)
https://doi.org/10.1063/5.0142540
Published: April 2023
View article titled, Electrochemical hydrogen evolution on Pt-based catalysts from a theoretical perspective
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Journal Articles

Nucleation and growth of crystalline ices from amorphous ices

Christina M. Tonauer, Lilli-Ruth Fidler, Johannes Giebelmann, Keishiro Yamashita, Thomas Loerting
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 141001 (2023)
https://doi.org/10.1063/5.0143343
Published: April 2023
View article titled, Nucleation and growth of crystalline ices from amorphous ices
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Journal Articles

The “violin model”: Looking at community networks for dynamic allostery

Lalima K. Madan, Colin L. Welsh, Alexandr P. Kornev, Susan S. Taylor
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 081001 (2023)
https://doi.org/10.1063/5.0138175
Published: February 2023
View article titled, The “violin model”: Looking at community networks for dynamic allostery
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Journal Articles

Parametrized quantum-mechanical approaches combined with the fragment molecular orbital method

Dmitri G. Fedorov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 231001 (2022)
https://doi.org/10.1063/5.0131256
Published: December 2022
View article titled, Parametrized quantum-mechanical approaches combined with the fragment molecular orbital method
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Journal Articles

A review on nature-inspired gating membranes: From concept to design and applications

Hanieh Bazyar, Othonas A. Moultos, Rob G. H. Lammertink
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 144704 (2022)
https://doi.org/10.1063/5.0105641
Published: October 2022
View article titled, A review on nature-inspired gating membranes: From concept to design and applications
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Journal Articles

Orbital-free methods for plasmonics: Linear response

Fabio Della Sala
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 104101 (2022)
https://doi.org/10.1063/5.0100797
Published: September 2022
View article titled, Orbital-free methods for plasmonics: Linear response
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Journal Articles

Structural dynamics of light harvesting proteins, photosynthetic membranes, and cells observed by spectral editing solid-state NMR

Anjali Pandit
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 025101 (2022)
https://doi.org/10.1063/5.0094446
Published: July 2022
View article titled, Structural dynamics of light harvesting proteins, photosynthetic membranes, and cells observed by spectral editing solid-state NMR
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Journal Articles

Membrane potential sensing: Material design and method development for single particle optical electrophysiology

Debjit Roy, Zehavit Shapira, Shimon Weiss
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 084201 (2022)
https://doi.org/10.1063/5.0076522
Published: February 2022
View article titled, Membrane potential sensing: Material design and method development for single particle optical electrophysiology
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Journal Articles

Tip-enhanced Raman spectroscopy of confined carbon chains

Cla Duri Tschannen, Thiago L. Vasconcelos, Lukas Novotny
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 044203 (2022)
https://doi.org/10.1063/5.0073950
Published: January 2022
View article titled, Tip-enhanced Raman spectroscopy of confined carbon chains
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