scholarly journals Reply to the ‘Comment on “Pressure enhancement in carbon nanopores: a major confinement effect”’ by D. van Dijk, Phys. Chem. Chem. Phys., 2020, 22, DOI: 10.1039/C9CP02890K

2020 ◽  
Vol 22 (17) ◽  
pp. 9826-9830
Author(s):  
Yun Long ◽  
Jeremy C. Palmer ◽  
Benoit Coasne ◽  
Kaihang Shi ◽  
Małgorzata Śliwińska-Bartkowiak ◽  
...  
Keyword(s):  
High Pressure ◽  
Chem Phys ◽  
Confinement Effect ◽  
Tangential Pressure ◽  
Adsorbed Layers ◽  
Strong Compression ◽  
Phys Chem Chem Phys

By calculating the unique effective tangential pressure and discussing recent evidence from experiment and simulations, we show that the high pressure and strong compression in adsorbed layers for wetting systems on carbon are significant.

scholarly journals Correction: Self-diffusion, velocity cross-correlation, distinct diffusion and resistance coefficients of the ionic liquid [BMIM][Tf2N] at high pressure

2021 ◽  
Author(s):  
Kenneth R. Harris ◽  
Mitsuhiro Kanakubo
Keyword(s):  
High Pressure ◽  
Ionic Liquid ◽  
Cross Correlation ◽  
Chem Phys ◽  
Diffusion Velocity ◽  
Self Diffusion ◽  
Resistance Coefficients ◽  
Phys Chem Chem Phys

Correction for ‘Self-diffusion, velocity cross-correlation, distinct diffusion and resistance coefficients of the ionic liquid [BMIM][Tf2N] at high pressure’ by Kenneth R. Harris et al., Phys. Chem. Chem. Phys., 2015, 17, 23977–23993, DOI: 10.1039/C5CP04277A.

Comment on “High-temperature superconductivity in transition metallic hydrides MH11 (M = Mo, W, Nb, and Ta) under high pressure” by M. Du, Z. Zhang, H. Song, H. Yu, T. Cui, V. Z. Kresinc and D. Duan, Phys. Chem. Chem. Phys., 2021, 23, 6717

2022 ◽  
Author(s):  
X. H. Zheng ◽  
J. X. Zheng
Keyword(s):  
High Pressure ◽  
High Temperature ◽  
High Temperature Superconductivity ◽  
Chem Phys ◽  
Entire Surface ◽  
Fermi Sphere ◽  
Phys Chem Chem Phys

In superconductors, scattered electrons cover the entire surface of the Fermi sphere (circle in the figure, valency = 3). In the MP scheme in the article concerned, the shaded wedge confines coverage, causing errors in results.

scholarly journals Correction: High pressure single-molecule FRET studies of the lysine riboswitch: cationic and osmolytic effects on pressure induced denaturation

2020 ◽  
Vol 22 (29) ◽  
pp. 17008-17009
Author(s):  
Hsuan-Lei Sung ◽  
David J. Nesbitt
Keyword(s):  
High Pressure ◽  
Single Molecule ◽  
Chem Phys ◽  
Single Molecule Fret ◽  
Phys Chem Chem Phys

Correction for ‘High pressure single-molecule FRET studies of the lysine riboswitch: cationic and osmolytic effects on pressure induced denaturation’ by Hsuan-Lei Sung et al., Phys. Chem. Chem. Phys., 2020, DOI: 10.1039/d0cp01921f.

Reply to the ‘Comment on “High-temperature superconductivity in transition metallic hydrides MH11 (M = Mo, W, Nb, and Ta) under high pressure”’ by X. Zheng and J. Zheng, Phys. Chem. Chem. Phys., 2022, 24, DOI: 10.1039/D1CP01474A

2022 ◽  
Author(s):  
Mingyang Du ◽  
Zihan Zhang ◽  
Hao Song ◽  
Hongyu Yu ◽  
Tian Cui ◽  
...  
Keyword(s):  
High Pressure ◽  
High Temperature ◽  
Metal Hydride ◽  
High Temperature Superconductivity ◽  
Chem Phys ◽  
Phonon Coupling ◽  
Electron Phonon Coupling ◽  
Phys Chem Chem Phys

For the metal hydride MoH11, more than 60% of the electron–phonon coupling (λ) is contributed by hydrogen which leads to a diminishing role of the umklapp phonons.

Comment on “Pressure enhancement in carbon nanopores: a major confinement effect” by Y. Long, J. C. Palmer, B. Coasne, M. Śliwinska-Bartkowiak and K. E. Gubbins, Phys. Chem. Chem. Phys., 2011, 13, 17163

2020 ◽  
Vol 22 (17) ◽  
pp. 9824-9825
Author(s):  
David van Dijk
Keyword(s):  
Chem Phys ◽  
Confinement Effect ◽  
Enhancement Effect ◽  
Phys Chem Chem Phys ◽  
Thermodynamic Interpretation

A standard thermodynamic interpretation unambiguously explains the observed properties of fluids confined in pores, while a “pressure enhancement” effect emerges only from calculations in which particular choices are selected from an arbitrary set.

`Diet GMKTN55' Offers Accelerated Benchmarking Through a Representative Subset Approach

2018 ◽  
Author(s):  
Tim Gould
Keyword(s):  
Density Functional ◽  
Chem Phys ◽  
Comprehensive Analysis ◽  
Genetic Approach ◽  
Representative Subset ◽  
Phys Chem Chem Phys

The GMTKN55 benchmarking protocol introduced by [Goerigk et al., Phys. Chem. Chem. Phys., 2017, 19, 32184] allows comprehensive analysis and ranking of density functional approximations with diverse chemical behaviours. But this comprehensiveness comes at a cost: GMTKN55's 1500 benchmarking values require energies for around 2500 systems to be calculated, making it a costly exercise. This manuscript introduces three subsets of GMTKN55, consisting of 30, 100 and 150 systems, as `diet' substitutes for the full database. The subsets are chosen via a stochastic genetic approach, and consequently can reproduce key results of the full GMTKN55 database, including ranking of approximations.

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