Article
Chemistry, Multidisciplinary
Henrik R. Larsson, Markus Schroder, Richard Beckmann, Fabien Brieuc, Christoph Schran, Dominik Marx, Oriol Vendrell
Summary: This study reveals that the interplay between proton transfer and water wagging in the protonated water dimer is more complex and sensitive to subtle energetic changes than previously thought. By comparing infrared spectra obtained with two highly accurate potential energy surfaces and conducting highly accurate state-resolved quantum simulations, the researchers discovered previously overlooked low-intensity satellite peaks in the experimental spectrum and mechanistically assigned them.
Article
Chemistry, Physical
Jacob M. M. Finney, Tae Hoon Choi, Rachel M. M. Huchmala, Joseph P. P. Heindel, Sotiris S. S. Xantheas, Kenneth D. D. Jordan, Anne B. B. McCoy
Summary: The energetically low-lying Zundel-Eigen isomers of the protonated water hexamer were studied using high-level ab initio calculations with zero-point corrections. A stable intermediate isomer consisting of a four-membered ring with two single acceptor water molecules was found during the Zundel-Eigen isomerization. Diffusion Monte Carlo calculations with anharmonic vibrational effects showed well-defined structures for all three isomers of H+(H2O)(6) and D+(D2O)(6). The energetic ordering of the isomers changed upon deuteration, and the implications for the vibrational spectra of H+(H2O)(6) and D+(D2O)(6) were discussed.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Il Tae Yoo, Han Jun Eun, Ahreum Min, Chang Wook Jeon, Jinho Jeong, Jiyoung Heo, Nam Joon Kim
Summary: Through ultraviolet photodissociation circular dichroism spectra, it was found that protonated L-phenylalanyl-L-alanine existed as two different conformers in a cryogenic ion trap, with opposite CD signs and significantly different CD magnitudes near the origin band. This demonstrates the strong influence of the conformation of the Phe side chain on the CD value of the compound.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Dongbo Mi, Junqiang Xu, Yunpeng Zhang, Tenggao Zhu, Jiewen Ouyang, Xiaofeng Dong, Konstantin Chingin
Summary: Protonated water-hydrogen clusters [H+(H2O)(n)center dot m(H-2)] can be produced at room temperature through the association of protonated water clusters H+(H2O)(n) with H-2 gas, without any cooling necessary. A proposed mechanism for the formation of the protonated water-hydrogen complexes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Review
Biochemistry & Molecular Biology
Jake A. Tan, Jer-Lai Kuo
Summary: In this study, the structures and spectral features of protonated noble gas clusters were investigated using a first principles approach. It was found that protonated noble gas monomers and dimers have a linear structure, while the trimers can have a T-shaped or linear structure. Additionally, interesting spectral features such as progression bands and Fermi resonance interactions were observed.
Article
Neurosciences
Stephen Tucker, Jay Dubb, Sreekanth Kura, Alexander von Luehmann, Robert Franke, Jorn M. Horschig, Samuel Powell, Robert Oostenveld, Michael Luhrs, Edouard Delaire, Zahra M. Aghajan, Hanseok Yun, Meryem A. Yucel, Qianqian Fang, Theodore J. Huppert, Blaise B. Frederick, Luca Pollonini, David Boas, Robert Luke
Summary: This article introduces a file format called SNIRF for storing fNIRS data, aiming to facilitate data sharing and software tool development. The specification has been supported by the academic and commercial fNIRS community and has found widespread use in the fNIRS community.
Article
Chemistry, Physical
Richard Beckmann, Rafal Topolnicki, Dominik Marx
Summary: This article investigates the effects of interactions between different numbers of helium atoms and protonated acetylene on its structure and dynamics. The results show that microsolvation by helium significantly affects the structure of C2H3+, and solvation becomes increasingly isotropic after adding six or more helium atoms. This study provides a basis for further exploration of the effects of tagging on the structure of flexible molecules.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Inyong Hwang, Mingyun Kim, Jaeyeon Yu, Jihye Lee, Jun-Hyuk Choi, Su A. Park, Won Seok Chang, Jongwon Lee, Joo-Yun Jung
Summary: SEIRA spectroscopy utilizes near-field effects in nanostructures for highly sensitive detection, with a 10 nm thick MA achieving a record-high reflection difference SEIRA signal in experiments. MAs can be mass-produced through nanoimprint lithography and dry etching, offering a promising technological pathway for sensing and detection applications.
Article
Chemistry, Multidisciplinary
John H. Hack, James P. Dombrowski, Xinyou Ma, Yaxin Chen, Nicholas H. C. Lewis, William B. Carpenter, Chenghan Li, Gregory A. Voth, Harold H. Kung, Andrei Tokmakoff
Summary: The molecular structure and behavior of water confined in aluminosilicate zeolite pores is essential for understanding zeolite acid chemistry under hydrous conditions. By using a combination of ultrafast two-dimensional infrared spectroscopy and ab initio molecular dynamics, this study was able to characterize the hydrogen-bonding network within highly hydrated zeolite HZSM-5 pores. Results indicated that the excess charge is detached from the zeolite and resides near the more highly coordinated water molecules in the cluster.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Multidisciplinary
Xiaoru Peng, Mengying Du, Yong Shen, Yu-Xin Ye, Xianglei Kong, Jianqiao Xu, Gangfeng Ouyang
Summary: Here, we report an experimental scheme in the gas phase that can identify the folding conformations of selective oligopeptides. Using this method, a stereoselective oligopeptide clamp targeting beta(2)-blockers is successfully identified.
CHEMICAL COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Ryan J. DiRisio, Jacob M. Finney, Laura C. Dzugan, Lindsey R. Madison, Anne B. McCoy
Summary: An approach for evaluating spectra from GSPA obtained from DMC simulations is extended to improve the description of excited state energies and allow for coupling among vibrational excited states. By extracting internal coordinates from the DMC ground state probability amplitude and developing a compact basis, the method provides good agreement with experimental results, allowing for interpretation of spectral features and their evolution with cluster size and deuteration.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
Swaroop Chandra, B. Suryaprasad, N. Ramanathan, K. Sundararajan
Summary: The study demonstrated the existence of N-donor/acceptor interaction in the NM-AM dimer, with experimental evidence and computational validation. This finding extends the understanding of sigma-hole/pi-hole interactions to atoms of the second period, despite their low polarizability.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Katia Le Barbu-Debus, Ariel Perez-Mellor, Valeria Lepere, Anne Zehnacker
Summary: The protonated dimers of diketopiperazine dipeptides were examined to investigate the influence of stereochemistry on their clustering propensity. The results showed that the chirality of the residue has a significant impact on the formation of beta sheet patterns observed in amyloid type aggregation.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Biochemistry & Molecular Biology
Ethan M. Cunningham, Thomas Taxer, Jakob Heller, Milan Oncak, Christian van der Linde, Martin K. Beyer
Summary: The study indicates that water molecules preferentially bind to one of the zinc atoms in the hydrated zinc dimer, leading to lower energy compared to symmetric binding. Additionally, a coordination number of 2 was observed in Zn-2(+)(H2O)(3) with a highly red-shifted band in the hydrogen bonding region.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Chemistry, Physical
Matthew D. Hanson, Janel A. Readnour, Ali A. Hassanali, Steven A. Corcelli
Summary: The study introduces a new coupled local-mode (CLM) approach for calculating PWC OH stretch vibrational spectra, which shows good agreement with experiments and higher-level calculations. Decompositions of the spectra aid in the interpretation of the results, highlighting the importance of capturing anharmonicity and coupling for accuracy as well as the underlying electronic structure theory.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)