Article
Chemistry, Multidisciplinary
Yusha Yang, Yang Li, Chaoran Luan, Nelson Rowell, Shanling Wang, Chunchun Zhang, Wen Huang, Xiaoqin Chen, Kui Yu
Summary: This study addresses the rarely studied transformation in colloidal ternary magic-size clusters (MSCs) and reports the observation of the transformation from ternary CdTeSe MSC-399 to MSC-422 at room temperature. It provides an in-depth understanding of the formation characteristics of the MSCs.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Chaoran Luan, Qiu Shen, Nelson Rowell, Meng Zhang, Xiaoqin Chen, Wen Huang, Kui Yu
Summary: This study challenges the assumption that transformations of colloidal semiconductor magic-size clusters (MSCs) occur with only discrete, step-wise redshifts in optical absorption. With conclusive evidence provided by real-time experiments, it is revealed that the transformations can exhibit continuous and/or step-wise behavior, with some transformations following others. The findings encourage a reconsideration of absorption redshift in previous studies of binary II-VI MSCs transformations without an increase in cluster mass.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Multidisciplinary Sciences
Thomas Tarenzi, Marta Rigoli, Raffaello Potestio
Summary: The affinity of an antibody for its antigen is determined by the specific sequence and structural arrangement of the complementarity-determining regions, but recent evidence suggests a nontrivial relationship between CDR and distal sites. This study investigates the IgG4 monoclonal antibody pembrolizumab through molecular dynamics simulations, revealing a correlation between global and local conformational changes that support the hypothesis of a multi-scale hierarchy in antibody structure.
SCIENTIFIC REPORTS
(2021)
Article
Chemistry, Multidisciplinary
Lipeng Yan, Weixin Ma, Jingbo Lan, Hu Cheng, Zhengyang Bin, Di Wu, Jingsong You
Summary: This study demonstrates the reversible transformation between helical and planar conformations through molecular engineering, leading to the synthesis of aza[4]helicenes. By adjusting the stabilization of pyrrole nitrogen anion and planar molecules, conformation transformations can be finely tuned in the physiological pH range.
Article
Chemistry, Multidisciplinary
Asma H. Maneri, Chandrodai Pratap Singh, Ravi Kumar, Ashakiran Maibam, Sailaja Krishnamurty
Summary: Dynamical simulations are important for understanding the rearrangement of atoms in molecules and materials at different temperatures. This study focuses on Si6B and Si5B clusters and shows that their finite-temperature behavior can be mapped to the potential energy surface. The accuracy of the method in defining the potential energy surface is crucial for accurately describing the dynamics.
Article
Green & Sustainable Science & Technology
Sascha Stark, Lisa Biber-Freudenberger, Thomas Dietz, Neus Escobar, Jan Janosch Foerster, James Henderson, Natalie Laibach, Jan Boerner
Summary: Countries worldwide are implementing bioeconomy strategies for sustainable transformation; research applies a system-level theory to analyze mechanisms and pathways of bio-based transformation; outcomes depend on governance and can generate positive or negative impacts, leading to key lessons for designing strategies for sustainable bioeconomies.
SUSTAINABLE PRODUCTION AND CONSUMPTION
(2022)
Article
Chemistry, Multidisciplinary
Takashi Kurogi, Keiichi Irifune, Takahiro Enoki, Kazuhiko Takai
Summary: Reduction of CCl4 by CrCl2 in THF led to the formation of a trinuclear chromium(iii) carbyne. The chlorocarbyne complex reacted with aldehydes to yield chloroallylic alcohols and terminal alkynes. Mechanistic study suggested two competing pathways via an alpha-chlorovinyl intermediate.
CHEMICAL COMMUNICATIONS
(2021)
Article
Engineering, Environmental
Xiuping Jiang, Zhongye Xue, Weisong Chen, Manxin Xu, He Liu, Jiahao Liang, Lu Zhang, Yan Sun, Churong Liu, Xingjian Yang
Summary: This study investigated the biotransformation of three synthetic progestins in agricultural soils and found that soil properties can affect the transformation rates. The presence of progestins also altered the bacterial community structure in the soils and resulted in the formation of diverse transformation products. Some of these products exhibited hormone activity.
JOURNAL OF HAZARDOUS MATERIALS
(2023)
Article
Chemistry, Physical
Akira Oda, Mizuki Horie, Naoya Murata, Kyoichi Sawabe, Atsushi Satsuma
Summary: The successful preparation of a highly-active Rh-containing zeolite catalyst capable of selectively oxidizing methane to acetic acid at low temperatures has been achieved.
CATALYSIS SCIENCE & TECHNOLOGY
(2022)
Article
Chemistry, Multidisciplinary
El yakout El Koraychy, Riccardo Ferrando
Summary: We simulated the formation of Cu@Au core@shell nanoparticles by depositing gold on preformed seeds and studied the effect of the shape and composition of the starting seed on the growth pathway. Our results show that the shape and composition of the seed have significant effects on the growth pathways of Cu@Au core@shell nanoparticles.
Article
Environmental Sciences
Yu Huang, Jiewen Yang
Summary: The presence of gallic acid (GA) was found to significantly promote the transformation of SMX by birnessite, especially at pH 6.0 compared to pH 4.0. The promotive effect was attributed to the addition reactions between SMX and GA quinones, as well as condensation reactions between -COOH of quinones and -NH2 of SMX or its transformation products.
SCIENCE OF THE TOTAL ENVIRONMENT
(2022)
Article
Chemistry, Multidisciplinary
Haoyue Song, Meng Cai, Zhengyi Fu, Zhaoyong Zou
Summary: In this study, the influence of fluoride on the formation and stability of amorphous calcium phosphate (ACP) nanospheres was investigated. It was found that fluoride had little effect on the formation and particle size of ACP nanospheres, but increased the stability of ACP. Aggregation of ACP nanospheres and nucleation of crystalline phases were important steps during ACP crystallization, which were retarded in the presence of fluoride. Fluoride also promoted the formation of rod-like crystals on the surface of ACP nanospheres.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Multidisciplinary Sciences
Guy Polturak, Martin Dippe, Michael J. Stephenson, Rajesh Chandra Misra, Charlotte Owen, Ricardo H. Ramirez-Gonzalez, John F. Haidoulis, Henk-Jan Schoonbeek, Laetitia Chartrain, Philippa Borrill, David R. Nelson, James K. M. Brown, Paul Nicholson, Cristobal Uauy, Anne Osbourn
Summary: By analyzing gene coexpression networks, researchers identified six pathogen-induced biosynthetic pathways in wheat that produce different classes of compounds, including defense-related compounds. Their study significantly advances the understanding of chemical defenses in wheat and provides new avenues for enhancing disease resistance.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Chemistry, Multidisciplinary
Shao-Chuang Liu, Yi-Lun Ying, Wei-Hua Li, Yong-Jing Wan, Yi-Tao Long
Summary: The use of solid-state nanopores with electrochemical confinement allowed for the capture of transient conformations of proteins and tracking of multiple transition pathways of single peptides. The new single-molecule technique, combined with a Markov chain model, clarified non-equilibrium fluctuations in the transition pathways of the beta-hairpin peptide. This method provides high-throughput investigation of transition pathways, offering insights into protein folding mechanisms.
Article
Chemistry, Multidisciplinary
Lu Zhang, Qiuya Zhang, Hanyu Wu, Xunda Feng, Zhaoxia Jin
Summary: Interfacial engineering is crucial for controlling the self-assembly of block copolymer nanostructures during solvent exchange. In this study, the use of phosphotungstic acid (PTA) or PTA/NaCl aqueous solution as the nonsolvent led to the generation of different stacked lamellae of polystyrene-block-poly(2-vinyl pyridine) (PS-b-P2VP) nanostructures. The involvement of PTA in the confined microphase separation of PS-b-P2VP in droplets increased the volume fraction of P2VP and reduced the tension at the oil/water interface, while the addition of NaCl further enhanced the surface coverage of P2VP/PTA on droplets. These factors influenced the morphology of the assembled BCP nanostructures.
Article
Chemistry, Multidisciplinary
Jiali Wang, Fuyi Chen, Yachao Jin, Roy L. Johnston
Article
Materials Science, Multidisciplinary
Roberto Nunez-Gonzalez, Joel Antunez-Garcia, A. Duran, Donald H. Galvan, Alvaro Posada-Amarillas
COMPUTATIONAL MATERIALS SCIENCE
(2018)
Article
Materials Science, Multidisciplinary
Rafael Pacheco-Contreras, J. Octavio Juarez-Sanchez, Maribel Dessens-Felix, Faustino Aguilera-Granja, Alessandro Fortunelli, Alvaro Posada-Amarillas
COMPUTATIONAL MATERIALS SCIENCE
(2018)
Article
Physics, Condensed Matter
Heider A. Hussein, Ilker Demiroglu, Roy L. Johnston
EUROPEAN PHYSICAL JOURNAL B
(2018)
Article
Physics, Condensed Matter
Mikail Aslan, Roy L. Johnston
EUROPEAN PHYSICAL JOURNAL B
(2018)
Article
Physics, Condensed Matter
Josafat Guerrero-Jordan, Jose Luis Cabellos, Roy L. Johnston, Alvaro Posada-Amarillas
EUROPEAN PHYSICAL JOURNAL B
(2018)
Article
Chemistry, Physical
Jonathan C. Luque-Ceballos, Luca Sementa, Edoardo Apra, Alessandro Fortunelli, Alvaro Posada-Amarillas
JOURNAL OF PHYSICAL CHEMISTRY C
(2018)
Article
Chemistry, Physical
Luis E. Galvez-Gonzalez, Julio A. Alonso, Lauro Oliver Paz-Borbon, Alvaro Posada-Amarillas
JOURNAL OF PHYSICAL CHEMISTRY C
(2019)
Article
Chemistry, Physical
Cesar Castillo-Quevedo, Jose Luis Cabellos, Raul Aceves, Roberto Nunez-Gonzalez, Alvaro Posada-Amarillas
Article
Chemistry, Physical
Luca Sementa, Marta Monti, Daniele Toffoli, Alvaro Posada-Amarillas, Mauro Stener, Alessandro Fortunelli
Summary: This study computationally analyzes the optical absorption and photodecay processes of two subnanometer metal complexes on an oxide support. It reveals that complexes with bicarbonate and fluorocarbonate groups are sensitive to optical adsorption, often leading to ligand detachment and/or cluster disaggregation, possibly explaining previous experimental observations. Additionally, the study provides methodological tools to explore this novel field using time-dependent density-functional theory.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Materials Science, Multidisciplinary
Analila Luna-Valenzuela, Jose Luis Cabellos, Julio A. Alonso, Alvaro Posada-Amarillas
Summary: Detailed knowledge of the minimum energy and low-lying structures of metal clusters is crucial to understand their physicochemical properties. The effect of van der Waals interactions on the structure and stability of Cu-Pd clusters was investigated in this work. Different density functional theory methods were used to explore the potential energy surface of the clusters and it was found that the inclusion of vdW forces has a significant impact on the energetics and stability of the clusters. Mixing between Cu and Pd atoms to form nanoalloys is favorable, and low-lying isomers may play a key role in catalytic reactions.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Luis E. Galvez-Gonzalez, Alvaro Posada-Amarillas, Lauro Oliver Paz-Borbon
Summary: In this study, a density functional theory-based global optimization was conducted to investigate the properties of Re-Pt gas-phase clusters. The results showed that Re atoms tend to aggregate while Pt atoms remain separated, and the cluster structures can change at elevated temperatures. The findings suggest that the stability and energetics of ultrafine and highly-dispersed Re-Pt petroleum-reforming catalysts can be better understood through this type of analysis.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
Analila Luna-Valenzuela, Jose Luis Cabellos, Alvaro Posada-Amarillas
Summary: This study utilizes density functional theory to analyze the temperature-dependent effect of doping on the structural stability of palladium clusters, showing that doping with an Au atom decreases the structural stability of the clusters. Additionally, preliminary data suggest a melting transition temperature of around 250K for the bimetallic cluster studied.
THEORETICAL CHEMISTRY ACCOUNTS
(2021)
Article
Chemistry, Physical
Lauro Oliver Paz-Borbon, Fernando Buendia, Ignacio L. Garzon, Alvaro Posada-Amarillas, Francesc Illas, Jun Li
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2019)
