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Journal Articles

Computationally efficient approach for the identification of ice-binding surfaces and how they bind ice

Pavithra M. Naullage, Atanu K. Metya, Valeria Molinero
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 174106 (2020)
https://doi.org/10.1063/5.0021631
Published: November 2020
View article titled, Computationally efficient approach for the identification of ice-binding surfaces and how they bind ice
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Includes: Supplementary data
Journal Articles

Molecular determinants of Ebola nucleocapsid stability from molecular dynamics simulations

Chaoyi Xu, Nidhi Katyal, Tanya Nesterova, Juan R. Perilla
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 155102 (2020)
https://doi.org/10.1063/5.0021491
Published: October 2020
View article titled, Molecular determinants of Ebola nucleocapsid stability from molecular dynamics simulations
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Includes: Supplementary data
Journal Articles

Bonding and thermal stability of cysteine on single-crystalline iron oxide surfaces and Pt(111)

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Jasmin-Mathelda Abdou, Peter Seidel, Martin Sterrer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 064701 (2020)
https://doi.org/10.1063/1.5143416
Published: February 2020
View article titled, Bonding and thermal stability of cysteine on single-crystalline iron oxide surfaces and Pt(111)
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Journal Articles

The catalytic nature of protein aggregation

Alexander J. Dear, Georg Meisl, Thomas C. T. Michaels, Manuela R. Zimmermann, Sara Linse, Tuomas P. J. Knowles
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 045101 (2020)
https://doi.org/10.1063/1.5133635
Published: January 2020
View article titled, The catalytic nature of protein aggregation
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Journal Articles

Real-space laser-induced fluorescence imaging applied to gas-liquid interfacial scattering

Robert H. Bianchini, Maksymilian J. Roman, Matthew L. Costen, Kenneth G. McKendrick
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 054201 (2019)
https://doi.org/10.1063/1.5110517
Published: August 2019
View article titled, Real-space laser-induced fluorescence imaging applied to gas-liquid interfacial scattering
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Includes: Supplementary data
Journal Articles

Molecular structure of a hyperactive antifreeze protein adsorbed to ice

K. Meister, C. J. Moll, S. Chakraborty, B. Jana, A. L. DeVries, H. Ramløv, H. J. Bakker
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 131101 (2019)
https://doi.org/10.1063/1.5090589
Published: April 2019
View article titled, Molecular structure of a hyperactive antifreeze protein adsorbed to ice
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Includes: Supplementary data
Journal Articles

Ice friction: Glacier sliding on hard randomly rough bed surface

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B. N. J. Persson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 234701 (2018)
https://doi.org/10.1063/1.5055934
Published: December 2018
View article titled, Ice friction: Glacier sliding on hard randomly rough bed surface
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Journal Articles

The quantum mechanics-based polarizable force field for water simulations

Saber Naserifar, William A. Goddard, III
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 174502 (2018)
https://doi.org/10.1063/1.5042658
Published: November 2018
View article titled, The quantum mechanics-based polarizable force field for water simulations
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Includes: Supplementary data
Journal Articles

Near-surface structure of Nafion in deuterated water

N. F. Bunkin, A. V. Shkirin, V. A. Kozlov, B. W. Ninham, E. V. Uspenskaya, S. V. Gudkov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 164901 (2018)
https://doi.org/10.1063/1.5042065
Published: October 2018
View article titled, Near-surface structure of Nafion in deuterated water
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Journal Articles

Dynamic formation of nanodiamond precursors from the decomposition of carbon suboxide (C3O2) under extreme conditions—A ReaxFF study

X. Bidault, N. Pineau
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 114301 (2018)
https://doi.org/10.1063/1.5028456
Published: September 2018
View article titled, Dynamic formation of nanodiamond precursors from the decomposition of carbon suboxide (C<sub>3</sub>O<sub>2</sub>) under extreme conditions—A ReaxFF study
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Includes: Supplementary data
Journal Articles

Assessment and optimization of collective variables for protein conformational landscape: GB1 β-hairpin as a case study

Navjeet Ahalawat, Jagannath Mondal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 094101 (2018)
https://doi.org/10.1063/1.5041073
Published: September 2018
View article titled, Assessment and optimization of collective variables for protein conformational landscape: GB1 <em>β</em>-hairpin as a case study
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Includes: Supplementary data
Journal Articles

Redox potential replica exchange molecular dynamics at constant pH in AMBER: Implementation and validation

Vinícius Wilian D. Cruzeiro, Marcos S. Amaral, Adrian E. Roitberg
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 072338 (2018)
https://doi.org/10.1063/1.5027379
Published: August 2018
View article titled, Redox potential replica exchange molecular dynamics at constant pH in AMBER: Implementation and validation
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Includes: Supplementary data
Journal Articles

Ultraviolet relaxation dynamics in uracil: Time-resolved photoion yield studies using a laser-based thermal desorption source

Omair Ghafur, Stuart W. Crane, Michal Ryszka, Jana Bockova, Andre Rebelo, Lisa Saalbach, Simone De Camillis, Jason B. Greenwood, Samuel Eden, Dave Townsend
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 034301 (2018)
https://doi.org/10.1063/1.5034419
Published: July 2018
View article titled, Ultraviolet relaxation dynamics in uracil: Time-resolved photoion yield studies using a laser-based thermal desorption source
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Journal Articles

Aqueous solvation from the water perspective

Saima Ahmed, Andrea Pasti, Ricardo J. Fernández-Terán, Gustavo Ciardi, Andrey Shalit, Peter Hamm
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 234505 (2018)
https://doi.org/10.1063/1.5034225
Published: June 2018
View article titled, Aqueous solvation from the water perspective
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Includes: Supplementary data
Journal Articles

Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. I. Time-resolved photoelectron-photoion coincidence spectroscopy

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Andrey E. Boguslavskiy, Oliver Schalk, Niklas Gador, William J. Glover, Toshifumi Mori, Thomas Schultz, Michael S. Schuurman, Todd J. Martínez, Albert Stolow
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 164302 (2018)
https://doi.org/10.1063/1.5016452
Published: April 2018
View article titled, Excited state non-adiabatic dynamics of the smallest polyene, <em>trans</em> 1,3-butadiene. I. Time-resolved photoelectron-photoion coincidence spectroscopy
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Journal Articles

Glycine formation in CO2:CH4:NH3 ices induced by 0-70 eV electrons

Sasan Esmaili, Andrew D. Bass, Pierre Cloutier, Léon Sanche, Michael A. Huels
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 164702 (2018)
https://doi.org/10.1063/1.5021596
Published: April 2018
View article titled, Glycine formation in CO<sub>2</sub>:CH<sub>4</sub>:NH<sub>3</sub> ices induced by 0-70 eV electrons
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Includes: Supplementary data
Journal Articles

Machine learning approaches to evaluate correlation patterns in allosteric signaling: A case study of the PDZ2 domain

Mohsen Botlani, Ahnaf Siddiqui, Sameer Varma
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 241726 (2018)
https://doi.org/10.1063/1.5022469
Published: April 2018
View article titled, Machine learning approaches to evaluate correlation patterns in allosteric signaling: A case study of the PDZ2 domain
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Journal Articles

Intermolecular dissociation energies of dispersively bound complexes of aromatics with noble gases and nitrogen

Richard Knochenmuss, Rajeev K. Sinha, Samuel Leutwyler
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 134302 (2018)
https://doi.org/10.1063/1.5019432
Published: April 2018
View article titled, Intermolecular dissociation energies of dispersively bound complexes of aromatics with noble gases and nitrogen
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Includes: Supplementary data
Journal Articles

Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering

Tomas Martinek, Elise Duboué-Dijon, Štěpán Timr, Philip E. Mason, Katarina Baxová, Henry E. Fischer, Burkhard Schmidt, Eva Pluhařová, Pavel Jungwirth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 222813 (2018)
https://doi.org/10.1063/1.5006779
Published: March 2018
View article titled, Calcium ions in aqueous solutions: Accurate force field description aided by <em>ab initio</em> molecular dynamics and neutron scattering
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Includes: Supplementary data
Journal Articles

Orientation-dependent imaging of electronically excited quantum dots

Duc Nguyen, Joshua J. Goings, Huy A. Nguyen, Joseph Lyding, Xiaosong Li, Martin Gruebele
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 064701 (2018)
https://doi.org/10.1063/1.5012784
Published: February 2018
View article titled, Orientation-dependent imaging of electronically excited quantum dots
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