Article
Biochemistry & Molecular Biology
Seyede Mahtab Hosseini, Azim Soltanabadi, Majid Abdouss, Saeedeh Mazinani
Summary: In this study, density functional theory was used to investigate the adsorption of Folic acid on a carrier made from graphene oxide/chitosan composite. The results showed that in the GO-CS structure, two chitosan molecules were connected to the GO molecule on opposite sides with maximum distance between them. The interaction through hydrogen bonds between molecules was determined, providing insights into the stability of the formed pairs.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Chemistry, Multidisciplinary
Olatz Larranaga, Ana Arrieta, Celia Fonseca Guerra, F. Matthias Bickelhaupt, Abel de Cozar
Summary: In this study, alkali- and coinage-metal bonds were quantum chemically studied and compared to hydrogen bonds. The research found that coinage-metal bonds are stronger than alkali-metal bonds, which are stronger than hydrogen bonds. Various analysis methods were used to understand how replacing the monovalent central atom of hydrogen bonds affects the structure, stability, and nature of the bonds.
CHEMISTRY-AN ASIAN JOURNAL
(2021)
Article
Spectroscopy
Yu Wan, Qi Li, Lixia Zhu, Yongfeng Wan, Lu Yan, Meilin Guo, Hang Yin, Ying Shi
Summary: Fluorescent probes with excited state intramolecular proton transfer (ESIPT) properties are crucial in life science and material science research. Guo et al. designed a control compound, 3-hydroxy-2-(6-Methoxynaphthalen-2-yl)4H-chromen-4-one (MNC), for dual-color fluorescence imaging of lipid droplets and endoplasmic reticulum (ER). They expected the ESIPT process to be turned off in ER with high water content. However, contrary to expectations, the fluorescence intensity of the enol* state in water was severely quenched. By utilizing ultrafast spectrum, steady-state fluorescence spectrum, and potential energy surface, the mechanism of the ESIPT process of MNC turning off in water was revised, and the importance of aggregated states formation was highlighted.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Biochemistry & Molecular Biology
Ruben D. Parra, Slawomir J. Grabowski
Summary: In this paper, density functional theory and wave function theory calculations were used to investigate the strength and nature of the C-X···N bond interaction as a function of the number of cyano groups. The results showed that the strength of the C-X···N interaction increased significantly and in a non-additive fashion with the number of CN groups, and the nature of the interaction was revealed through the atoms in molecules approach.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Multidisciplinary
Ivan A. Buldashov, Alexander G. Medvedev, Alexey A. Mikhaylov, Andrei Churakov, Ovadia Lev, Petr Prikhodchenko
Summary: The present study demonstrates the similarity in hydrogen bonding between hydroperoxo functionality in organic hydroperoxide crystalline adducts (HPCA) and a larger group of crystalline peroxosolvates. Key findings include the dominant role of hydroperoxo groups in the crystal structure of HPCA, the formation of one hydrogen bond (per OOH group) by organic hydroperoxides in cocrystals, and the requirement of a basic or amphoteric nature of the coformers for HPCA formation. The study also synthesized three new cocrystals and estimated their hydrogen bond energies through computational analysis.
Article
Chemistry, Physical
Akari Narayama Sosa, Francisco de Santiago, Alvaro Miranda, Alejandro Trejo, Fernando Salazar, Luis Antonio Perez, Miguel Cruz-Irisson
Summary: Density functional theory-based calculations were used to study the adsorption of H2 molecules on germanene decorated with alkali atoms (AM) and transition metal atoms (TM). The results show that the adsorption energies are in the range of physisorption, with K-decorated germanene having the largest storage capacity.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Energy & Fuels
Chaitanya Gend, Ajay Chaudhari
Summary: In this study, the hydrogen uptake properties of Be doped carbon nanoring structures were investigated using density functional theory. The results showed that the doping of Be enhanced the stability of the carbon nanoring structures and increased their hydrogen adsorption capacity. The position of the doping site affected the number of hydrogen molecules adsorbed and the hydrogen uptake capacity.
JOURNAL OF ENERGY STORAGE
(2022)
Article
Nanoscience & Nanotechnology
Qiang Fu
Summary: This study systematically investigated the dynamic structural evolution of a confined space constructed by acetylene reactants and a polyoxometalate-based metal-organic framework (POMOF) via hydrogen-bond networks. It was found that the hydrogen bond networks and generated confined nanoregions are constantly changing and dynamically maintained at the reaction temperature. The O atoms at the surfaces of the polyoxometalate clusters play an essential role in the generation of the hydrogen-bond networks and the maintenance of the nanoregions. Confinement can better activate the acetylene reactants, with different dynamic distributions of the angle CHC bending magnitude.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Physical
Gwanghyeon Choi, Youngoh Kim, Joonmyung Choi, Duho Kim
Summary: This study investigates the role of disordered-phase energy level (DPEL) in regulating homogeneous growth of alkali metals (AM) during electrochemical deposition. The results showed that Li metal exhibited fluctuating morphologies, while Na and K metals showed smooth surfaces. DPEL is identified as a potential universal design strategy for facilitating homogeneous lithium-metal dendrite growth.
ADVANCED ENERGY MATERIALS
(2022)
Article
Thermodynamics
Mengchi Yang, Chao Liu, Lianfei Xu, Menghao Dong, Zhuozhi Wang, Boxiong Shen, Wenwen Kong, Xin Wang, Jiancheng Yang
Summary: Bi-alkali-metal doping can significantly enhance the heterogeneous reduction rate of NO on char by promoting the dissociation of N-C and the combination of N-Na or O-K. The charge transfer and simulation paths analysis indicate that Na/K co-doping can reduce the energy barrier in the second and third steps of the reaction. This study provides new insights into the microscopic mechanism of NO-char reaction catalyzed by composite metal.
Article
Chemistry, Applied
Bicheng Zhu, Liuyang Zhang, Bei Cheng, Yan Yu, Jiaguo Yu
Summary: This study investigates the adsorption of H2O molecules on s-triazine-based g-C3N4 through first-principle calculations, revealing the crucial role of intermolecular hydrogen bonds and the high reproducibility of the adsorption system.
CHINESE JOURNAL OF CATALYSIS
(2021)
Article
Physics, Multidisciplinary
Su-Hyun Yoo, Se-Ho Kim, Eric Woods, Baptiste Gault, Mira Todorova, Joerg Neugebauer
Summary: Atom probe tomography (APT) analysis provides near-atomic-scale information on the composition of complex materials. This study combines density-functional theory (DFT) calculations and APT measurements to investigate the origin of hydrogen residuals in APT experiments. The results demonstrate that material-specific physical properties strongly influence the detection of hydrogen residuals, contradicting the hypothesis of direct ionization of residual hydrogen without interaction with the specimen's surface.
NEW JOURNAL OF PHYSICS
(2022)
Article
Chemistry, Physical
Juhee Dewangan, Vikram Mahamiya, Alok Shukla, Brahmananda Chakraborty
Summary: This study investigates the hydrogen storage performance of Li-decorated psi-graphene using density functional theory simulations. The results show that Li atoms strongly bind with psi-graphene, allowing for the binding of multiple hydrogen molecules with suitable binding energy, high gravimetric capacity, and optimal desorption temperature. The Li-decorated psi-graphene demonstrates potential for high-capacity hydrogen storage applications.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Letter
Chemistry, Multidisciplinary
Sadisha Nanayakkara, Yunwen Tao, Elfi Kraka
Summary: The study evaluates the correlation between binding energy and electron density at the bond critical point for neutral hydrogen bonds, comparing the physical nature of these measures. It provides explanations for deviations in these correlations and highlights the need for caution when comparing different hydrogen bond strength measures. A simplified and unified description of hydrogen bonding is not always possible and requires a deep understanding of the systems involved.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2021)
Article
Chemistry, Physical
Yan-Zhen Zheng, Yu Zhou, Hong-Yan He, Rui Guo, Da-Fu Chen
Summary: The study investigates the structure and hydrogen-bond features of pyrrolidinium/piperidinium based ILs and acetonitrile mixtures using FTIR and DFT calculations. It is found that throughout the concentration range, acetonitrile cannot break the strong coulombic interactions between the cation and anion, leading to weak hydrogen bonds in the ion pair/ion cluster-acetonitrile complexes.
JOURNAL OF MOLECULAR LIQUIDS
(2021)