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Journal Articles

Heterogeneous dynamics in aging phosphate-based geopolymer

Alberto Viani, Davide Bernasconi, Lucie Zárybnická, Federico Zontone, Alessandro Pavese, Francesco Dallari
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 024903 (2025)
https://doi.org/10.1063/5.0239498
Published: January 2025
View article titled, Heterogeneous dynamics in aging phosphate-based geopolymer
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Journal Articles

Phase transitions of choline dihydrogen phosphate: A vibrational spectroscopy and periodic DFT study

Vitor H. Paschoal, Mauro C. C. Ribeiro
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 094507 (2024)
https://doi.org/10.1063/5.0189049
Published: March 2024
View article titled, Phase transitions of choline dihydrogen phosphate: A vibrational spectroscopy and periodic DFT study
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Includes: Supplementary data
Journal Articles

Reddish GaN:ZnO photoelectrode for improved photoelectrochemical solar water splitting

Zhiliang Wang, Hengming Huang, Sabiha Akter Monny, Mu Xiao, Lianzhou Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 024706 (2020)
https://doi.org/10.1063/5.0010722
Published: July 2020
View article titled, Reddish GaN:ZnO photoelectrode for improved photoelectrochemical solar water splitting
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Includes: Supplementary data
Journal Articles

Observation of polymer-like flow mechanism in a short-chain phosphate glass-forming liquid

Yiqing Xia, Weidi Zhu, Jishnu Sen, Sabyasachi Sen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 044502 (2020)
https://doi.org/10.1063/1.5141004
Published: January 2020
View article titled, Observation of polymer-like flow mechanism in a short-chain phosphate glass-forming liquid
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Journal Articles

A DFT study of energetic and structural properties of a full turn of A-form DNA under relaxed and stretching conditions

Yue Liu, Xinguo Ren, Lixin He
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 215102 (2019)
https://doi.org/10.1063/1.5129716
Published: December 2019
View article titled, A DFT study of energetic and structural properties of a full turn of A-form DNA under relaxed and stretching conditions
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Journal Articles

Water hydrogen-bonding structure and dynamics near lipid multibilayer surface: Molecular dynamics simulation study with direct experimental comparison

Euihyun Lee, Achintya Kundu, Jonggu Jeon, Minhaeng Cho
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 114705 (2019)
https://doi.org/10.1063/1.5120456
Published: September 2019
View article titled, Water hydrogen-bonding structure and dynamics near lipid multibilayer surface: Molecular dynamics simulation study with direct experimental comparison
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Includes: Supplementary data
Journal Articles

Erratum: “On the solvation of the phosphocholine headgroup in an aqueous propylene glycol solution” [J. Chem. Phys. 148, 135102 (2018)]

Natasha H. Rhys, Mohamed Ali Al-Badri, Robert M. Ziolek, Richard J. Gillams, Louise E. Collins, M. Jayne Lawrence, Christian D. Lorenz, Sylvia E. McLain
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 159901 (2019)
https://doi.org/10.1063/1.5091595
Published: April 2019
View article titled, Erratum: “On the solvation of the phosphocholine headgroup in an aqueous propylene glycol solution” [J. Chem. Phys. 148, 135102 (2018)]
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Journal Articles

Different effects of cholesterol on membrane permeation of arginine and tryptophan revealed by bias-exchange metadynamics simulations

Zanxia Cao, Xiumei Zhang, Chunling Wang, Lei Liu, Liling Zhao, Jihua Wang, Yaoqi Zhou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 084106 (2019)
https://doi.org/10.1063/1.5082351
Published: February 2019
View article titled, Different effects of cholesterol on membrane permeation of arginine and tryptophan revealed by bias-exchange metadynamics simulations
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Includes: Supplementary data
Journal Articles

Effect of hydrogen-bond on ultrafast spectral diffusion dynamics of water at charged monolayer interfaces

Ken-ichi Inoue (井上賢一), Mohammed Ahmed, Satoshi Nihonyanagi (二本柳聡史), Tahei Tahara (田原太平)
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 054705 (2019)
https://doi.org/10.1063/1.5081077
Published: February 2019
View article titled, Effect of hydrogen-bond on ultrafast spectral diffusion dynamics of water at charged monolayer interfaces
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Includes: Supplementary data
Journal Articles

First principles simulation of damage to solvated nucleotides due to shock waves

Alberto Fraile, Maeve Smyth, Jorge Kohanoff, Andrey V. Solov’yov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 015101 (2019)
https://doi.org/10.1063/1.5028451
Published: January 2019
View article titled, First principles simulation of damage to solvated nucleotides due to shock waves
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Journal Articles

Note: Absolute electronic excitation cross sections for 8.5-17.5 eV electron scattering from condensed dimethyl phosphate (DMP)

V. Lemelin, A. D. Bass, L. Sanche
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 246101 (2018)
https://doi.org/10.1063/1.5059387
Published: December 2018
View article titled, Note: Absolute electronic excitation cross sections for 8.5-17.5 eV electron scattering from condensed dimethyl phosphate (DMP)
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Journal Articles

Effects of metastable phases on surface tension, nucleation, and the disappearance of polymorphs

Puja Banerjee, Biman Bagchi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 214704 (2018)
https://doi.org/10.1063/1.5054151
Published: December 2018
View article titled, Effects of metastable phases on surface tension, nucleation, and the disappearance of polymorphs
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Journal Articles

Modeling Pseudomonas aeruginosa inner plasma membrane in planktonic and biofilm modes

Yalun Yu, Jeffery B. Klauda
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 215102 (2018)
https://doi.org/10.1063/1.5052629
Published: December 2018
View article titled, Modeling <em>Pseudomonas aeruginosa</em> inner plasma membrane in planktonic and biofilm modes
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Includes: Supplementary data
Journal Articles

Ionic liquids make DNA rigid

Ashok Garai, Debostuti Ghoshdastidar, Sanjib Senapati, Prabal K. Maiti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 045104 (2018)
https://doi.org/10.1063/1.5026640
Published: July 2018
View article titled, Ionic liquids make DNA rigid
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Includes: Supplementary data
Journal Articles

Molecular mechanism of charge inversion revealed by polar orientation of interfacial water molecules: A heterodyne-detected vibrational sum frequency generation study

Matthew M. Sartin, Woongmo Sung, Satoshi Nihonyanagi, Tahei Tahara
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 024703 (2018)
https://doi.org/10.1063/1.5024310
Published: July 2018
View article titled, Molecular mechanism of charge inversion revealed by polar orientation of interfacial water molecules: A heterodyne-detected vibrational sum frequency generation study
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Includes: Supplementary data
Journal Articles

Theoretical study of (e, 2e) triple differential cross sections of tetrahydrofuran using multicenter distorted-wave method

Xiaojie Xu, Maomao Gong, Xingyu Li, Song Bin Zhang, Xiangjun Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 244104 (2018)
https://doi.org/10.1063/1.5029428
Published: June 2018
View article titled, Theoretical study of (e, 2e) triple differential cross sections of tetrahydrofuran using multicenter distorted-wave method
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Journal Articles

End-to-end distance and contour length distribution functions of DNA helices

Marco Zoli
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 214902 (2018)
https://doi.org/10.1063/1.5021639
Published: June 2018
View article titled, End-to-end distance and contour length distribution functions of DNA helices
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Journal Articles

Force-induced rupture of double-stranded DNA in the absence and presence of covalently bonded anti-tumor drugs: Insights from molecular dynamics simulations

Anurag Upadhyaya, Shesh Nath, Sanjay Kumar
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 215105 (2018)
https://doi.org/10.1063/1.5024975
Published: June 2018
View article titled, Force-induced rupture of double-stranded DNA in the absence and presence of covalently bonded anti-tumor drugs: Insights from molecular dynamics simulations
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Journal Articles

Protein gradients in single cells induced by their coupling to “morphogen”-like diffusion

Scilight
Saroj Kumar Nandi, Sam A. Safran
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 205101 (2018)
https://doi.org/10.1063/1.5021086
Published: May 2018
View article titled, Protein gradients in single cells induced by their coupling to “morphogen”-like diffusion
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Includes: Supplementary data
Journal Articles

Glasses of three alkyl phosphates show a range of kinetic stabilities when prepared by physical vapor deposition

M. S. Beasley, M. Tylinski, Y. Z. Chua, C. Schick, M. D. Ediger
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 174503 (2018)
https://doi.org/10.1063/1.5026505
Published: May 2018
View article titled, Glasses of three alkyl phosphates show a range of kinetic stabilities when prepared by physical vapor deposition
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Includes: Supplementary data