scholarly journals Correction: Vibrational dynamics and solvatochromism of the label SCN in various solvents and hemoglobin by time dependent IR and 2D-IR spectroscopy

2017 ◽  
Vol 19 (14) ◽  
pp. 9676-9678 ◽  
Author(s):  
Luuk J. G. W. van Wilderen ◽  
Daniela Kern-Michler ◽  
Henrike M. Müller-Werkmeister ◽  
Jens Bredenbeck
Keyword(s):  
Ir Spectroscopy ◽  
Chem Phys ◽  
Time Dependent ◽  
Vibrational Dynamics ◽  
2D Ir ◽  
Phys Chem Chem Phys

Correction for ‘Vibrational dynamics and solvatochromism of the label SCN in various solvents and hemoglobin by time dependent IR and 2D-IR spectroscopy’ by Luuk J. G. W. van Wilderen et al., Phys. Chem. Chem. Phys., 2014, 16, 19643–19653.

scholarly journals Vibrational dynamics and solvatochromism of the label SCN in various solvents and hemoglobin by time dependent IR and 2D-IR spectroscopy

2014 ◽  
Vol 16 (36) ◽  
pp. 19643-19653 ◽  
Author(s):  
Luuk J. G. W. van Wilderen ◽  
Daniela Kern-Michler ◽  
Henrike M. Müller-Werkmeister ◽  
Jens Bredenbeck
Keyword(s):  
Hydrogen Bonding ◽  
Ir Spectroscopy ◽  
Structural Dynamics ◽  
Spectral Diffusion ◽  
Time Dependent ◽  
Vibrational Dynamics ◽  
2D Ir

The vibrational label SCN is used to report on local structural dynamics in a protein revealing spectral diffusion on a picosecond scale. The SCN spectra are compared to the response of methylthiocyanate in solvents with different polarity and hydrogen-bonding capabilities.

scholarly journals Correction: Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations

2021 ◽  
Author(s):  
Junjie Yang ◽  
Zheng Pei ◽  
Jingheng Deng ◽  
Yuezhi Mao ◽  
Qin Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Real Time ◽  
Density Functional ◽  
Chem Phys ◽  
Time Dependent ◽  
Functional Theory ◽  
Phys Chem Chem Phys ◽  
Dependent Density

Correction for ‘Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations’ by Junjie Yang et al., Phys. Chem. Chem. Phys., 2020, 22, 26838–26851, DOI: 10.1039/d0cp04206d.

Anharmonicities and coherent vibrational dynamics of phosphate ions in bulk H2O

2015 ◽  
Vol 17 (44) ◽  
pp. 29906-29917 ◽  
Author(s):  
Rene Costard ◽  
Tobias Tyborski ◽  
Benjamin P. Fingerhut
Keyword(s):  
Ir Spectroscopy ◽  
Quantum Beats ◽  
Vibrational Dynamics ◽  
2D Ir ◽  
Phosphate Ions ◽  
Fermi Resonances

2D IR spectroscopy reveals Fermi resonances and long lived quantum beats for phosphate ions in water.

Ultrafast 2D IR spectroscopy of the excess proton in liquid water

Science ◽  
2015 ◽  
Vol 350 (6256) ◽  
pp. 78-82 ◽  
Author(s):  
Martin Thämer ◽  
Luigi De Marco ◽  
Krupa Ramasesha ◽  
Aritra Mandal ◽  
Andrei Tokmakoff
Keyword(s):  
Hydrochloric Acid ◽  
Ir Spectroscopy ◽  
Spectral Response ◽  
Time Dependent ◽  
Acid Solutions ◽  
Two Dimensional ◽  
Bending Vibrations ◽  
2D Ir ◽  
Hydrochloric Acid Solutions ◽  
Stretching Vibrations

Despite decades of study, the structures adopted to accommodate an excess proton in water and the mechanism by which they interconvert remain elusive. We used ultrafast two-dimensional infrared (2D IR) spectroscopy to investigate protons in aqueous hydrochloric acid solutions. By exciting O–H stretching vibrations and detecting the spectral response throughout the mid-IR region, we observed the interaction between the stretching and bending vibrations characteristic of the flanking waters of the Zundel complex, [H(H2O)2]+, at 3200 and 1760 cm−1, respectively. From time-dependent shifts of the stretch-bend cross peak, we determined a lower limit on the lifetime of this complex of 480 femtoseconds. These results suggest a key role for the Zundel complex in aqueous proton transfer.

`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.

scholarly journals Correction: Space charge limited release of charged inverse micelles in non-polar liquids

2021 ◽  
Author(s):  
Manoj Prasad ◽  
Filip Strubbe ◽  
Filip Beunis ◽  
Kristiaan Neyts
Keyword(s):  
Space Charge ◽  
Chem Phys ◽  
Polar Liquids ◽  
Inverse Micelles ◽  
Phys Chem Chem Phys ◽  
Space Charge Limited

Correction for ‘Space charge limited release of charged inverse micelles in non-polar liquids’ by Manoj Prasad et al., Phys. Chem. Chem. Phys., 2016, 18, 19289–19298, DOI: 10.1039/C6CP03544B.

scholarly journals Correction: Observation of ordered arrays of endotaxially grown nanostructures from size-selected Cu-nanoclusters deposited on patterned substrates of Si

2021 ◽  
Author(s):  
Shyamal Mondal ◽  
Debasree Chowdhury ◽  
Pabitra Das ◽  
Biswarup Satpati ◽  
Debabrata Ghose ◽  
...  
Keyword(s):  
Chem Phys ◽  
Patterned Substrates ◽  
Ordered Arrays ◽  
Cu Nanoclusters ◽  
Phys Chem Chem Phys

Correction for ‘Observation of ordered arrays of endotaxially grown nanostructures from size-selected Cu-nanoclusters deposited on patterned substrates of Si’ by Shyamal Mondal et al., Phys. Chem. Chem. Phys., 2021, 23, 6009–6016 DOI: 10.1039/D0CP06089E.

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