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Journal Articles

Unravelling the structural features of monosaccharide glyceraldehyde upon mono-hydration by quantum chemistry and rotational spectroscopy

E. M. Neeman, T. R. Huet

J. Chem. Phys. 159, 194303 (2023)

https://doi.org/10.1063/5.0176546

Published: November 2023

View article titled, Unravelling the structural features of monosaccharide glyceraldehyde upon mono-hydration by quantum chemistry and rotational spectroscopy

Includes: Supplementary data

Journal Articles

Hyper Rayleigh scattering from DNA nucleotides in aqueous solution

Christian Jonin, Maksymilian Dereniowski, Estelle Salmon, Csilla Gergely, Katarzyna Matczyszyn, Pierre-François Brevet

J. Chem. Phys. 159, 054303 (2023)

https://doi.org/10.1063/5.0155821

Published: August 2023

View article titled, Hyper Rayleigh scattering from DNA nucleotides in aqueous solution

Includes: Supplementary data

Journal Articles

Innovative all-organic dielectric composite for dielectric capacitor with great energy storage performance based on thermodynamic compatibility

Yue Zhang, Xin He, Sen Li, Changhai Zhang, Yongquan Zhang, Tiandong Zhang, Xuan Wang, Qingguo Chi

J. Chem. Phys. 158, 214902 (2023)

https://doi.org/10.1063/5.0154440

Published: June 2023

View article titled, Innovative all-organic dielectric composite for dielectric capacitor with great energy storage performance based on thermodynamic compatibility

Includes: Supplementary data

Journal Articles

2D-IR spectroscopy of carbohydrates: Characterization of thiocyanate-labeled β-glucose in CHCl₃ and H₂O

P. Gasse, T. Stensitzki, Y. Mai-Linde, T. Linker, H. M. Müller-Werkmeister

J. Chem. Phys. 158, 145101 (2023)

https://doi.org/10.1063/5.0139166

Published: April 2023

View article titled, 2D-IR spectroscopy of carbohydrates: Characterization of thiocyanate-labeled β-glucose in CHCl3 and H2O

Includes: Supplementary data

Journal Articles

Surfactant induced gelation of TEMPO-oxidized cellulose nanofibril dispersions probed using small angle neutron scattering

Julien Schmitt, Vincenzo Calabrese, Marcelo A. da Silva, Kazi M. Z. Hossain, Peixun Li, Najet Mahmoudi, Robert M. Dalgliesh, Adam L. Washington, Janet L. Scott, Karen J. Edler

J. Chem. Phys. 158, 034901 (2023)

https://doi.org/10.1063/5.0129276

Published: January 2023

View article titled, Surfactant induced gelation of TEMPO-oxidized cellulose nanofibril dispersions probed using small angle neutron scattering

Includes: Supplementary data

Journal Articles

Electron attachment to fluorodeoxyglucose: Dissociation dynamics in a molecule of near-zero electron affinity

Eugene Arthur-Baidoo, Milan Ončák, Stephan Denifl

J. Chem. Phys. 157, 074301 (2022)

https://doi.org/10.1063/5.0101726

Published: August 2022

View article titled, Electron attachment to fluorodeoxyglucose: Dissociation dynamics in a molecule of near-zero electron affinity

Includes: Supplementary data

Journal Articles

Slow dynamics and time–composition superposition in gels of cellulose nanocrystals

Lise Morlet-Decarnin, Thibaut Divoux, Sébastien Manneville

J. Chem. Phys. 156, 214901 (2022)

https://doi.org/10.1063/5.0085660

Published: June 2022

View article titled, Slow dynamics and time–composition superposition in gels of cellulose nanocrystals

Includes: Supplementary data

Journal Articles

Pattern selection of directionally oriented chitosan tubes

Cintia Hajdu, Pawan Kumar, Dezső Horváth, Ágota Tóth

J. Chem. Phys. 156, 134902 (2022)

https://doi.org/10.1063/5.0087961

Published: April 2022

View article titled, Pattern selection of directionally oriented chitosan tubes

Includes: Supplementary data

Journal Articles

X-ray absorption spectra of aqueous cellobiose: Experiment and theory

Daisuke Akazawa, Takehiko Sasaki, Masanari Nagasaka, Motoyuki Shiga

J. Chem. Phys. 156, 044202 (2022)

https://doi.org/10.1063/5.0078963

Published: January 2022

View article titled, X-ray absorption spectra of aqueous cellobiose: Experiment and theory

Includes: Supplementary data

Journal Articles

Covalently linked hydrogen bond donors: The other side of molecular frustration in deep eutectic solvents

Elizabeth A. Recker, David Hardy, Grace I. Anderson, Arsalan Mirjafari, Durgesh V. Wagle

J. Chem. Phys. 155, 084502 (2021)

https://doi.org/10.1063/5.0058165

Published: August 2021

View article titled, Covalently linked hydrogen bond donors: The other side of molecular frustration in deep eutectic solvents

Includes: Supplementary data

Journal Articles

Molecular level insight into the solvation of cellulose in deep eutectic solvents

Vahideh Alizadeh, Barbara Kirchner

J. Chem. Phys. 155, 084501 (2021)

https://doi.org/10.1063/5.0058333

Published: August 2021

View article titled, Molecular level insight into the solvation of cellulose in deep eutectic solvents

Includes: Supplementary data

Journal Articles

Cyclodextrin solubilization in hydrated reline: Resolving the unique stabilization mechanism in a deep eutectic solvent

Ilan Shumilin, Daniel Harries

J. Chem. Phys. 154, 224505 (2021)

https://doi.org/10.1063/5.0052537

Published: June 2021

View article titled, Cyclodextrin solubilization in hydrated reline: Resolving the unique stabilization mechanism in a deep eutectic solvent

Includes: Supplementary data

Journal Articles

The role of plasmalogens, Forssman lipids, and sphingolipid hydroxylation in modulating the biophysical properties of the epithelial plasma membrane

Katie A. Wilson, Stephen J. Fairweather, Hugo I. MacDermott-Opeskin, Lily Wang, Richard A. Morris, Megan L. O’Mara

J. Chem. Phys. 154, 095101 (2021)

https://doi.org/10.1063/5.0040887

Published: March 2021

View article titled, The role of plasmalogens, Forssman lipids, and sphingolipid hydroxylation in modulating the biophysical properties of the epithelial plasma membrane

Includes: Supplementary data

Journal Articles

Variational fitting of the Fock exchange potential with modified Cholesky decomposition

Jesús Naín Pedroza-Montero, Francisco Antonio Delesma, José Luis Morales, Patrizia Calaminici, Andreas M. Köster

J. Chem. Phys. 153, 134112 (2020)

https://doi.org/10.1063/5.0020084

Published: October 2020

View article titled, Variational fitting of the Fock exchange potential with modified Cholesky decomposition

Journal Articles

Efficient yet accurate dispersion-corrected semilocal exchange–correlation functionals for non-covalent interactions

Abhilash Patra, Subrata Jana, Lucian A. Constantin, Prasanjit Samal

J. Chem. Phys. 153, 084117 (2020)

https://doi.org/10.1063/5.0011849

Published: August 2020

View article titled, Efficient yet accurate dispersion-corrected semilocal exchange–correlation functionals for non-covalent interactions

Includes: Supplementary data

Journal Articles

Classification of biomass reactions and predictions of reaction energies through machine learning

Chaoyi Chang, Andrew J. Medford

J. Chem. Phys. 153, 044126 (2020)

https://doi.org/10.1063/5.0014828

Published: July 2020

View article titled, Classification of biomass reactions and predictions of reaction energies through machine learning

Includes: Supplementary data

Journal Articles

CHARMM-GUI supports the Amber force fields

Jumin Lee, Manuel Hitzenberger, Manuel Rieger, Nathan R. Kern, Martin Zacharias, Wonpil Im

J. Chem. Phys. 153, 035103 (2020)

https://doi.org/10.1063/5.0012280

Published: July 2020

View article titled, CHARMM-GUI supports the Amber force fields

Includes: Supplementary data

Journal Articles

Glycosidic linkage flexibility: The ψ torsion angle has a bimodal distribution in α -L-Rhap-(1 → 2)- α -L-Rhap-OMe as deduced from ¹³C NMR spin relaxation

Mirco Zerbetto, Antonino Polimeno, Göran Widmalm

J. Chem. Phys. 152, 035103 (2020)

https://doi.org/10.1063/1.5134531

Published: January 2020

View article titled, Glycosidic linkage flexibility: The ψ torsion angle has a bimodal distribution in α -L-Rhap-(1 → 2)- α -L-Rhap-OMe as deduced from 13C NMR spin relaxation

Journal Articles

Timescale prediction of complex multi-barrier pathways using flux sampling molecular dynamics and 1D kinetic integration: Application to cellulose dehydration

Pierre-Louis Valdenaire, Roland J. M. Pellenq, Franz J. Ulm, Adri C. T. van Duin, Jean-Marc Leyssale

J. Chem. Phys. 152, 024123 (2020)

https://doi.org/10.1063/1.5126391

Published: January 2020

View article titled, Timescale prediction of complex multi-barrier pathways using flux sampling molecular dynamics and 1D kinetic integration: Application to cellulose dehydration

Journal Articles

A multi-scale model for fluid transport through a bio-inspired passive valve

Simon Gravelle, Jacques Dumais

J. Chem. Phys. 152, 014502 (2020)

https://doi.org/10.1063/1.5126481

Published: January 2020

View article titled, A multi-scale model for fluid transport through a bio-inspired passive valve

NARROW

Topics

Unravelling the structural features of monosaccharide glyceraldehyde upon mono-hydration by quantum chemistry and rotational spectroscopy

Hyper Rayleigh scattering from DNA nucleotides in aqueous solution

Innovative all-organic dielectric composite for dielectric capacitor with great energy storage performance based on thermodynamic compatibility

2D-IR spectroscopy of carbohydrates: Characterization of thiocyanate-labeled β-glucose in CHCl₃ and H₂O

Surfactant induced gelation of TEMPO-oxidized cellulose nanofibril dispersions probed using small angle neutron scattering

Electron attachment to fluorodeoxyglucose: Dissociation dynamics in a molecule of near-zero electron affinity

Slow dynamics and time–composition superposition in gels of cellulose nanocrystals

Pattern selection of directionally oriented chitosan tubes

X-ray absorption spectra of aqueous cellobiose: Experiment and theory

Covalently linked hydrogen bond donors: The other side of molecular frustration in deep eutectic solvents

Molecular level insight into the solvation of cellulose in deep eutectic solvents

Cyclodextrin solubilization in hydrated reline: Resolving the unique stabilization mechanism in a deep eutectic solvent

The role of plasmalogens, Forssman lipids, and sphingolipid hydroxylation in modulating the biophysical properties of the epithelial plasma membrane

Variational fitting of the Fock exchange potential with modified Cholesky decomposition

Efficient yet accurate dispersion-corrected semilocal exchange–correlation functionals for non-covalent interactions

Classification of biomass reactions and predictions of reaction energies through machine learning

CHARMM-GUI supports the Amber force fields

Glycosidic linkage flexibility: The ψ torsion angle has a bimodal distribution in α -L-Rhap-(1 → 2)- α -L-Rhap-OMe as deduced from ¹³C NMR spin relaxation

Timescale prediction of complex multi-barrier pathways using flux sampling molecular dynamics and 1D kinetic integration: Application to cellulose dehydration

A multi-scale model for fluid transport through a bio-inspired passive valve

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