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Journal Articles

Exploring minimum free-energy pathway of GB1 dimerization in dilute and crowded solution

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Sweta Pradhan, Mithun Biswas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 225101 (2025)
https://doi.org/10.1063/5.0260968
Published: June 2025
View articletitled, Exploring minimum free-energy pathway of GB1 dimerization in dilute and crowded solution
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Journal Articles

Thermodynamic consistency and fluctuations in mesoscopic stochastic simulations of reactive gas mixtures

Open Access
Matteo Polimeno, Changho Kim, François Blanchette, Ishan Srivastava, Alejandro L. Garcia, Andy J. Nonaka, John B. Bell
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 154107 (2025)
https://doi.org/10.1063/5.0251770
Published: April 2025
View articletitled, Thermodynamic consistency and fluctuations in mesoscopic stochastic simulations of reactive gas mixtures
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Journal Articles

Dimerization of model polymer chains under nonequilibrium conditions

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Sangita Mondal, Ved Mahajan, Biman Bagchi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 124904 (2025)
https://doi.org/10.1063/5.0249314
Published: March 2025
View articletitled, Dimerization of model polymer chains under nonequilibrium conditions
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Journal Articles

Stepwise microsolvation of HCl revisited: Infrared investigation of selectively deuterated (HCl)m(H2O)n (m + n ≤ 4) cluster molecules

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M. Øie Bischoff, A. Voute, D. Mihrin, R. Wugt Larsen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 104303 (2025)
https://doi.org/10.1063/5.0245501
Published: March 2025
View articletitled, Stepwise microsolvation of HCl revisited: Infrared investigation of selectively deuterated (HCl)m(H2O)n (m + n ≤ 4) cluster molecules
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Journal Articles

The first step of cyanine dye self-assembly: Dimerization

Open Access
Mónica K. Espinoza Cangahuala, Sundar Raj Krishnaswamy, Alexey V. Kuevda, Maxim S. Pshenichnikov, Thomas L. C. Jansen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054311 (2025)
https://doi.org/10.1063/5.0237531
Published: February 2025
View articletitled, The first step of cyanine dye self-assembly: Dimerization
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Journal Articles

Effective repulsive interaction between Janus polymer-grafted nanoparticles adhering to lipid vesicles

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Jordan F. Darling, Abash Sharma, Yu Zhu, Eric J. Spangler, Mohamed Laradji
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 034902 (2025)
https://doi.org/10.1063/5.0249522
Published: January 2025
View articletitled, Effective repulsive interaction between Janus polymer-grafted nanoparticles adhering to lipid vesicles
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Journal Articles

Monomer size effect in inelastic collisional dynamics of non-equilibrium soot nucleation

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Alexander N. Morozov, Alexander M. Mebel, Michael Frenklach
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 234301 (2024)
https://doi.org/10.1063/5.0232325
Published: December 2024
View articletitled, Monomer size effect in inelastic collisional dynamics of non-equilibrium soot nucleation
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Journal Articles

How CO2 gas accelerates water nucleation at low temperature

Editor’s PickOpen Access
Stefan Feusi, Felix Graber, Jai Khatri, Chenxi Li, Ruth Signorell
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 184304 (2024)
https://doi.org/10.1063/5.0233794
Published: November 2024
View articletitled, How CO2 gas accelerates water nucleation at low temperature
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Journal Articles

Reactions of 2-chloropropionyl chloride on Cu(100): C–Cl bond cleavage and formation of methylketene and its dimer

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Zheng-Jie You, Tsai-Jen Lin, Ming-Wei Lin, Hsien-Chin Li, Mu-Jeng Cheng, Jong-Liang Lin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 064706 (2024)
https://doi.org/10.1063/5.0215642
Published: August 2024
View articletitled, Reactions of 2-chloropropionyl chloride on Cu(100): C–Cl bond cleavage and formation of methylketene and its dimer
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Journal Articles

Acetonitrile real gas phase behavior from quasi-ideal gas to nanodroplets: A microscopical view

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José M. Martínez, Jorge Hernández-Cobos, Rafael R. Pappalardo, Enrique Sánchez Marcos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 194102 (2024)
https://doi.org/10.1063/5.0199627
Published: May 2024
View articletitled, Acetonitrile real gas phase behavior from quasi-ideal gas to nanodroplets: A microscopical view
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Journal Articles

Thermodynamics of the gas-phase dimerization of formic acid: Fully anharmonic finite temperature calculations at the CCSD(T) and many DFT levels

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Dávid Vrška, Michal Pitoňák, Tomáš Bučko
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 174106 (2024)
https://doi.org/10.1063/5.0205448
Published: May 2024
View articletitled, Thermodynamics of the gas-phase dimerization of formic acid: Fully anharmonic finite temperature calculations at the CCSD(T) and many DFT levels
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Includes: Supplementary data
Journal Articles

Challenges for density functional theory in simulating metal–metal singlet bonding: A case study of dimerized VO2

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Yubo Zhang, Da Ke, Junxiong Wu, Chutong Zhang, Lin Hou, Baichen Lin, Zuhuang Chen, John P. Perdew, Jianwei Sun
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 134101 (2024)
https://doi.org/10.1063/5.0180315
Published: April 2024
View articletitled, Challenges for density functional theory in simulating metal–metal singlet bonding: A case study of dimerized VO2
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Journal Articles

Effect of caffeine on the aggregation of amyloid-β–A 3D RISM study

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Priya Dey, Parbati Biswas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 125101 (2024)
https://doi.org/10.1063/5.0202636
Published: March 2024
View articletitled, Effect of caffeine on the aggregation of amyloid-β–A 3D RISM study
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Includes: Supplementary data
Journal Articles

Nanoparticles insertion and dimerization in polymer brushes

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Jacob T. Mims, Lavi Tsuna, Eric J. Spangler, Mohamed Laradji
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 084906 (2024)
https://doi.org/10.1063/5.0188915
Published: February 2024
View articletitled, Nanoparticles insertion and dimerization in polymer brushes
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Includes: Supplementary data
Journal Articles

Intense charge transfer plasmons in golden nanoparticle dimers connected by conductive molecular linkers

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A. S. Fedorov, M. A. Visotin, A. V. Lukyanenko, V. S. Gerasimov, A. S. Aleksandrovsky
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 084110 (2024)
https://doi.org/10.1063/5.0183334
Published: February 2024
View articletitled, Intense charge transfer plasmons in golden nanoparticle dimers connected by conductive molecular linkers
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Journal Articles

The sulfur dioxide–water complex: CCSD(T)/CBS anharmonic vibrational spectroscopy of stacked and hydrogen-bonded dimers

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Wallace C. H. Hui, Kono H. Lemke
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 054307 (2024)
https://doi.org/10.1063/5.0177077
Published: February 2024
View articletitled, The sulfur dioxide–water complex: CCSD(T)/CBS anharmonic vibrational spectroscopy of stacked and hydrogen-bonded dimers
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Journal Articles

Deprotonated sulfamic acid and its homodimers: Does sulfamic acid adopt zwitterion during cluster growth?

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Zhubin Hu, Qiaoqiao Shao, Zhipeng Li, Zhenrong Sun, Xue-Bin Wang, Haitao Sun
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 054303 (2024)
https://doi.org/10.1063/5.0190757
Published: February 2024
View articletitled, Deprotonated sulfamic acid and its homodimers: Does sulfamic acid adopt zwitterion during cluster growth?
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Includes: Supplementary data
Journal Articles

Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework

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Sheng Bi, Christian Carbogno, Igor Ying Zhang, Matthias Scheffler
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 034106 (2024)
https://doi.org/10.1063/5.0178075
Published: January 2024
View articletitled, Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework
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Includes: Supplementary data
Journal Articles

Strong electron correlation from partition density functional theory

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Yi Shi, Yuming Shi, Adam Wasserman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 224108 (2023)
https://doi.org/10.1063/5.0175538
Published: December 2023
View articletitled, Strong electron correlation from partition density functional theory
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Journal Articles

The role of structural heterogeneity in the homodimerization of transmembrane proteins

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Ayan Majumder, John E. Straub
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 134101 (2023)
https://doi.org/10.1063/5.0159801
Published: October 2023
View articletitled, The role of structural heterogeneity in the homodimerization of transmembrane proteins
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Includes: Supplementary data