Article
Chemistry, Multidisciplinary
Jakob Heller, Wai Kit Tang, Ethan M. Cunningham, Ephrem G. Demissie, Christian van der Linde, Wing Ka Lam, Milan Oncak, Chi-Kit Siu, Martin K. Beyer
Summary: Infrared multiple photon spectroscopy was used to probe the structure of hydrated singly charged aluminum ions. The Al-H vibration frequency is highly sensitive to the hydrogen bonding network, and the hydride can act as a double hydrogen bond acceptor. The onset of hydrogen bonding and disappearance of the free Al-H stretch coincides with the onset of hydrogen evolution.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Biochemical Research Methods
Kelly Dimovska Nilsson, Anthi Karagianni, Ibrahim Kaya, Marcus Henricsson, John S. Fletcher
Summary: This work evaluates the potential of new water cluster-based ion beams for improving the capabilities of secondary ion mass spectrometry for in situ lipidomics. It found that using water clusters with carbon dioxide can lead to a more substantial signal increase in positive ion mode. Additionally, the use of water primary ion beam allowed ToF-SIMS results to approach those from MALDI, enabling the imaging of LPC lipids and other lipids that have been difficult to detect during SIMS analyses.
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Xiao-Cheng Xu, Jun-Jie Song, Han-Shi Hu
Summary: The hydrogen bonds in water clusters are enhanced within the confinement effect of the U-20 cage. The confined water clusters can form hydrogen bonds with the internal oxygen atoms of U-20, resulting in significant conformational changes. The hydrogen bonds in confined water clusters are shorter and show better hydrogen bond patterns compared to free water clusters. Electron transferring from U-20 to confined water clusters enhances the hydrogen bond interactions by making the oxygen atoms more negatively charged and the hydrogen atoms more positively charged.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Jakob Heller, Tobias F. Pascher, Christian van der Linde, Milan Oncak, Martin K. Beyer
Summary: Hydrated aluminium cations were investigated as a photochemical model system with up to ten water molecules using UV action spectroscopy. The intense photodissociation starts at 4.5 eV for two to eight water molecules, and quantum chemical calculations show that solvation shifts the excitations into the photon energy range. During photochemical relaxation, internal conversion occurs, leading to hydrogen formation and further reactions on different energy surfaces.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Inorganic & Nuclear
Cai-Yue Gao, Yuan-Yuan Ma, Qiang Chen, Si-Dian Li
Summary: This study reveals the existence of fluxional hydrogen bonds in small neutral water clusters, which is significant for understanding the structural characteristics of hydrogen bonds and the dynamic behaviors of water clusters.
JOURNAL OF CLUSTER SCIENCE
(2023)
Article
Chemistry, Physical
Jakob Heller, Tobias F. Pascher, Dominik Muss, Christian van der Linde, Martin K. Beyer, Milan Oncak
Summary: Photochemical hydrogen evolution provides promising prospects for light harvesting. Hydrated monovalent vanadium ions with varying hydration shell sizes were studied using photodissociation spectroscopy. The competition between water loss and hydrogen evolution was observed in the clusters, with electronic transitions modeled using multireference methods for smaller clusters.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Eetu Pelimanni, Andreas Hans, Emilia Heikura, Marko Huttula, Minna Patanen
Summary: The core ionization dynamics of argon-water heteroclusters Ar-M[H2O](N) were investigated using an experimental scheme that combined 3 keV electron irradiation with Auger electron-ion-ion multi-coincidence detection. The results provided insights into the inner shell ionization processes in heterogeneous clusters and in aqueous environments.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Jiarui Li, Rui Wang, Wanrong Huang, Yu Zhu, Boon K. Teo, Zhigang Wang
Summary: This work presents a series of endohedral metallofullerene superatoms [Mg@ C20]n, with n = 4, 2, 0, -2, and -4. The study reveals that Mg donates most of its 3s electrons to the C20 shell, resulting in the ionic states of Mg2+@[C20]n-2. Calculations show that the superatomic electronic configuration of these clusters is 1S21P61D101F4-n. The interaction between Mg2+ ion and [C20]n-2 is predominantly ionic in nature. Ultraviolet-visible spectra offer a theoretical basis for identifying these clusters. This research aims to promote the synthesis of these smallest superatomic systems.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Ethan M. Cunningham, Thomas Taxer, Jakob Heller, Milan Oncak, Christian van der Linde, Martin K. Beyer
Summary: This study determined the structures and solvation evolution of size-selected Zn+(H2O)(n) (n = 2-35) complexes using infrared multiple photon photodissociation (IRMPD) spectroscopy and density functional theory. The coordination number of 3 was observed, even for larger clusters, due to repulsion from the Zn+ valence 4s electron. Spectrally distinct single- and double-acceptor sites were found for medium-sized clusters, while larger clusters showed increased second and third coordination sphere ligands in the hydrogen bonding region. No evidence of a solvated, six-fold coordinated Zn2+ ion/solvated electron pair was present in the spectra.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Jin-Dou Huang, Feng Lin, Shibo Cheng, Huipeng Ma
Summary: The potential energy surfaces (PESs) of intramolecular proton transfer (IPT) reactions in the ground state and excited state of N,N'-bis(salicylidene)-[2-(3',4'-diaminophenyl)benzthiazole] (BTS) were constructed. It was found that the IPT reactions in the ground state were inhibited, while the excited-state IPT reaction was barrierless and exothermic. The Cu(II) inhibitor in the IPT reaction played a major role in fluorescence quenching. The calculated vertical excitation energies of BTS and its photoisomerization products reproduced the experimental absorption and emission spectra, and the triple fluorescence emission profile was redefined.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Reman Kumar Singh, G. Naresh Patwari
Summary: The ability of an acid to dissociate depends on the solvent and the arrangement of solvent molecules around the protic group. Confining the acid-solvent system to nanocavities can enhance the dissociation process. By confining HCl/HBr complexed with ammonia or a water dimer within the C60/C70 cage, acid dissociation is promoted. This confinement strengthens the electric field along the H-X bond, reducing the minimum number of solvent molecules required in the gas phase.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Multidisciplinary
Deepak Patkar, Mini Bharati Ahirwar, Satya Prakash Shrivastava, Milind M. Deshmukh
Summary: By investigating the strengths and types of hydrogen bonds in mixed hydrogen fluoride-water cyclic clusters, it was found that hydrogen bonds were strongest when HF acted as the donor, weaker when water's O-H served as the donor, with the majority of strong hydrogen bonds attributed to cooperativity.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Physical
Amit Kumar, Pradeep Kumar
Summary: This study investigates the effect of water molecules on the reactions HOCl + Cl -> ClO + HCl and HOCl + Cl -> OH + Cl-2 using quantum chemical and kinetics calculations. The results show that water molecules significantly decrease the energy barrier of both reactions. However, the effective rate constants for the water catalyzed path are lower than the bimolecular rate constant of the uncatalyzed path. The R2 reaction is found to dominate over the R1 reaction, with or without catalyst.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Cheng-bin Fu, Jing-jie Qu, Xue-fang Yu, Jian-bo Cheng, Qingzhong Li
Summary: In this study, the electronic equilibrium structures and tautomerization process in (2,6-aza)Ind center dot(H2O)(2-3) cluster were investigated using DFT and TDDFT methods. Three novel stable clusters were identified with unique water arrangements, and the interaction strength and type were analyzed. The findings suggest that quadruple proton transfer is more preferred than triple proton transfer.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Wencong Sun, Dong Yao, Yuehua Tai, Li Zhou, Wenxue Tian, Min Yang, Chunxiang Li
Summary: Polyoxometalates (POMs) can effectively catalyze the electrocatalytic CO2 reduction reaction (CO2RR) through multistep proton-coupled electron transfer (PCET) processes. In this study, a combination of commercial indium electrodes with Keggin-type POMs (PVnMo(12-n)O40)(n+3)- (n = 1, 2, 3) achieved a Faradaic efficiency toward ethanol of 93.4% at -0.3V (vs. RHE). The PCET processes in POMs activated CO2 molecules and caused the oxidation of the electrode, resulting in the loss of active sites. The addition of POM electrolyte additives regulated the interface microenvironment and improved CO2RR performance.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Chemistry, Physical
Hiroto Tachikawa, Tomoya Takada
Article
Chemistry, Physical
Hiroto Tachikawa, Tomoya Takada
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2016)
Article
Chemistry, Multidisciplinary
Tomoya Takada, Rei Kurosaki, Yuji Konno, Shigeaki Abe
JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY
(2014)
Article
Chemistry, Multidisciplinary
Hidetoshi Oguma, Eri Seitoku, Mami Mutoh, Saori Yoshizawa, Ko Nakanishi, Yosuke Bando, Yuko Era, Takayuki Kiba, Pipop Saikaew, Miho Tamai, Tsukasa Akasaka, Mariko Nakamura, Teruo Kusaka, Yasuhiro Yoshida, Yoshiaki Sato, Hidehiko Sano, Shigeaki Abe, Valanezhad Alireza, Ikuya Watanabe, Satoshi Inoue, Tomoya Takada
JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY
(2020)
Article
Polymer Science
Tomoya Takada, Ryoga Ushiromura, Takuto Fushiki
INTERNATIONAL JOURNAL OF POLYMER ANALYSIS AND CHARACTERIZATION
(2020)
Article
Polymer Science
Tomoya Takada, Mana Fukuchi, Takashi Nezu, Futami Nagano-Takebe, Kazuhiko Endo
Summary: This study found that adding a small amount of surface-carboxylated nanodiamonds can improve the thermal conductivity of acrylic denture base resins and maintain their aesthetic quality through experimental and theoretical analysis.
JOURNAL OF APPLIED POLYMER SCIENCE
(2021)
Article
Optics
Tomoya Takada, Hiroto Tachikawa
Summary: The reaction of multi-valence ionization states of water dimer (H2O)(2) was investigated using direct ab initio molecular dynamics method. Different ionization pathways lead to different product formation.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2021)
Article
Chemistry, Physical
Aika Harako, Shuhei Shimoda, Keita Suzuki, Atsushi Fukuoka, Tomoya Takada
Summary: Electron beam (EB) irradiation was used to improve the photocatalytic efficiency of graphitic carbon nitride (g-C3N4) for Rhodamine B (RhB) decomposition. Irradiation up to 200 kGy increased the efficiency, but further irradiation decreased it. EB irradiation altered the chemical structure and surface properties of g-C3N4. Low-dose irradiation introduced defects and increased surface hollow depth, improving the photocatalytic efficiency. In contrast, high-dose irradiation decreased surface hollow depth due to intense structural destruction.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Materials Science, Ceramics
Tomoya Takada, Yuichiro Kitamura, Seisyu Takakuwa
JOURNAL OF THE CERAMIC SOCIETY OF JAPAN
(2020)
Article
Materials Science, Multidisciplinary
Tomoya Takada
C-JOURNAL OF CARBON RESEARCH
(2020)
Article
Materials Science, Multidisciplinary
Tomoya Takada, Mayu Kurihara
C-JOURNAL OF CARBON RESEARCH
(2019)
Article
Materials Science, Multidisciplinary
Tomoya Takada, Yuya Nishioka, Takuma Baba
C-JOURNAL OF CARBON RESEARCH
(2017)
Article
Materials Science, Multidisciplinary
Tomoya Takada, Takuma Baba, Shigeaki Abe
C-JOURNAL OF CARBON RESEARCH
(2016)
Article
Nanoscience & Nanotechnology
Tomoya Takada, Kazuya Uchino, Takanori Suda, Ayumi Nakagawa, Aya Nobuta
E-JOURNAL OF SURFACE SCIENCE AND NANOTECHNOLOGY
(2015)