Article
Chemistry, Multidisciplinary
Estefania del Horno, Jesus Jover, Miguel Mena, Adrian Perez-Redondo, Carlos Yelamos
Summary: By reacting [TiCp*Cl-3] with magnesium, a trinuclear mixed-valence complex is formed, which can react with dinitrogen to produce a diamagnetic compound. The reaction process can potentially be used for cyclic ammonia synthesis under ambient conditions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Luis Leyva-Parra, Luz Diego, Diego Inostroza, Osvaldo Yanez, Rodolfo Pumachagua-Huertas, Jorge Barroso, Alejandro Vasquez-Espinal, Gabriel Merino, William Tiznado
Summary: By exploring the potential energy surfaces of various combinations of MmCE2p and MnCE3q, we have introduced 38 new global minima clusters containing planar hypercoordinate carbon atoms. These exotic clusters are formed by decorating V-shaped CE22- and Y-shaped CE32- dianions with alkali counterions, and meet the criteria to be considered true planar hypercoordinate carbon systems. Chemical bonding analyses suggest that carbon atoms are covalently bonded to chalcogens and ionically connected to alkali metals.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Materials Science, Multidisciplinary
Xi Zhang, Sergiy Divinski, Blazej Grabowski
Summary: In this study, ab initio density-functional-theory calculations were used to investigate the vacancy formation and migration energies in HCP Al-Hf-Sc-Ti-Zr high entropy alloys (HEAs) and their subsystems. The temperature-dependent formation Gibbs energies and averaged atomic environments were obtained using the special quasi-random structure approach and statistical analysis. It was found that the temperature-dependent vacancy formation Gibbs energy had a negative configurational entropy contribution. The local cluster expansion technique was applied to explore extended vacancy migration phase spaces.
Article
Chemistry, Physical
Gennady L. Gutsev, Katharine M. Tibbetts, Lavrenty G. Gutsev, Sergey M. Aldoshin, Bala R. Ramachandran
Summary: The dissociation of CO2 on iron clusters was studied using density functional theory and basis sets. It was found that the spin magnetic moments of the isomers were often quenched compared to the initial reagents. The dissociation pathways contained several transition states and local minima, and the locations of spin flips were still uncertain. Two dissociation pathways were obtained for each reaction, and the Fe-2+CO2 reaction was found to be endothermic while the Fe-4+CO2 and Fe-16+CO2 reactions were exothermic. Reduction of CO2 was more favorable than its complete dissociation in the Fe-4 case.
Article
Chemistry, Multidisciplinary
Moritz Theodor Scharnhoelz, Peter Coburger, Lisa Gravogl, Daniel Klose, Juan Jose Gamboa-Carballo, Gregoire Le Corre, Jonas Boesken, Clara Schweinzer, Debora Thoeny, Zhongshu Li, Karsten Meyer, Hansjorg Gruetzmacher
Summary: In this study, a series of iron carbonyl complexes were synthesized and their electronic structures were analyzed. The complexes can be described as either electron precise or Wade-Mingos clusters.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Bradley Russell-Webster, Javi Lopez-Nieto, Khalil A. Abboud, George Christou
Summary: A new synthetic procedure has been developed to obtain Ce100O167 nanoparticles, which have a core more akin to the smallest ceria nanoparticles, with a size of 2.4 nm and high D-2d symmetry.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Peter Coburger, Fabio Masero, Jonas Bosken, Victor Mougel, Hansjorg Grutzmacher
Summary: The reaction of imidazolium-substituted iphosphate-diide with GeCly dioxane and KBArF24 results in the formation of a rare dicationic spherical-aromatic nido-cluster. This complex undergoes two reversible one-electron reductions and rearranges to form 2D aromatic and planar structures. Oxidation of these planar species leads to the restoration of the 3D aromatic cluster.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Physics, Applied
A. Talapatra, A. O. Adeyeye
Summary: The investigation demonstrated that tunable magnetization dynamics of coupled magnetic nanostructures can be achieved by arranging them in different lattice configurations, resulting in a significant impact on the collective behavior of static and dynamic properties. Quantitative engineering of demagnetizing factors with different lattice arrangements has been established using ferromagnetic resonance spectroscopy. Additionally, distinct spin wave modes localized in constituent nanomagnets were observed and tuned through lattice arrangements and applied field orientation, with experimental results well complemented by micromagnetic simulations.
APPLIED PHYSICS LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Qing Zhao, John Mark P. Martirez, Emily A. Carter
Summary: Copper electrodes are widely used in CO2 reduction reaction and play a key role in determining the reaction mechanisms using DFT. This study corrected the XC functional error using ECW theory and predicted the formation of different intermediates on Cu(111) under different mechanisms and applied potentials. Including explicitly modeled solvent molecules is important in predicting electron-transfer barriers and overreliance on simple surface models may lead to pitfalls in predicting reduction reactions.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Physical
Prasenjit Das, Maya Khatun, Anakuthil Anoop, Pratim Kumar Chattaraj
Summary: Density functional theory calculations were used to explore the potential energy surface of CSinGe4-n2+/+/0 systems. The study found that the global minimum structures contain a planar tetracoordinate carbon, which may exist in the gas phase.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Linda Goletto, Tommaso Giovannini, Sarai D. Folkestad, Henrik Koch
Summary: The study investigated the coupling of different quantum-embedding approaches with a third molecular-mechanics layer, reducing computational cost and accurately reproducing specific solute-solvent interactions, such as hydrogen bonding.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Physics, Condensed Matter
A. Benamer, Y. Medkour, S. Saad Essaoud, S. Chaddadi, A. Roumili
Summary: In this study, the effect of X element on the properties of ternary borides Sc3XB was investigated using the pseudopotential plane wave method. The results showed that SnBSc3 had the largest elastic moduli among the compounds studied. The bulk modulus, specific heats, and Debye temperature were also calculated using the quasi-harmonic Debye model.
SOLID STATE COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Alexandra C. Brown, Niklas B. Thompson, Daniel L. M. Suess
Summary: This study demonstrates that biological iron-sulfur clusters can have a wider range of electronic configurations, including low-valent Fe1+ centers. CO binding to these clusters induces the generation of low-valent Fe1+ states or mixed-valent Fe1.5+Fe2.5+ pairs, leading to remarkable C-O bond activation.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Mechanics
Matthew McCurdy, Nicholas J. Moore, Xiaoming Wang
Summary: This study combines three complementary approaches - linear stability analysis, fully nonlinear numerical simulations, and a coarse-grained model - to determine the circumstances that lead to deep and shallow convection. The research discovers the mechanism of the dynamic shift from shallow to deep convection and constructs a phase diagram that depicts the regions in parameter space giving rise to each convective state.
JOURNAL OF FLUID MECHANICS
(2022)
Article
Chemistry, Physical
A. J. Barclay, A. R. W. McKellar, N. Moazzen-Ahmadi
Summary: The infrared spectrum of CO2-Ne complex in the region of the CO2 v3 fundamental vibration was studied, analyzing the vibrational fundamentals for both CO2-20Ne and CO2-22Ne in combination with available microwave data. Combination bands involving the intermolecular bending mode were observed, leading to the determination of the bending frequency.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Applied
Adrian Owens, Joseph R. Lane, Merilyn Manley-Harris, Annesofie Marie Jensen, Solvejg Jorgensen
Article
Chemistry, Inorganic & Nuclear
Onyekachi Raymond, Penelope J. Brothers, Magnus R. Buchner, Joseph R. Lane, Matthias Mueller, Nils Spang, William Henderson, Paul G. Plieger
INORGANIC CHEMISTRY
(2019)
Article
Chemistry, Physical
Obinna C. Okpareke, William Henderson, Joseph R. Lane, Sunday N. Okafor
JOURNAL OF MOLECULAR STRUCTURE
(2020)
Article
Chemistry, Inorganic & Nuclear
Onyekachi Raymond, Michael Buhl, Joseph R. Lane, William Henderson, Penelope J. Brothers, Paul G. Plieger
INORGANIC CHEMISTRY
(2020)
Article
Chemistry, Inorganic & Nuclear
Onyekachi Raymond, William Henderson, Joseph R. Lane, Penelope J. Brothers, Paul G. Plieger
JOURNAL OF COORDINATION CHEMISTRY
(2020)
Article
Chemistry, Physical
Lilian C. Ekowo, Samson Eze, Julius C. Ezeorah, Tania Groutso, Simeon Atiga, Joseph R. Lane, Sunday Okafor, Kovo G. Akpomie, Obinna C. Okparaeke
JOURNAL OF MOLECULAR STRUCTURE
(2020)
Article
Chemistry, Physical
Maxwell O. Nwokelo, David C. Izuogu, Obinna C. Okpareke, Collins U. Ibeji, Ebube E. Oyeka, Joseph R. Lane, Jonnie N. Asegbeloyin
Summary: The novel Schiff base compound TB-SHOPA and its metal complexes were synthesized, characterized, and analyzed using various methods. It was found that the Co(II) and Zn(II) metal complexes exhibited better antimicrobial activities.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Benjamin N. Frandsen, Sara Farahani, Emil Vogt, Joseph R. Lane, Henrik G. Kjaergaard
JOURNAL OF PHYSICAL CHEMISTRY A
(2020)
Article
Biochemistry & Molecular Biology
Joseph R. Lane, Graham C. Saunders
Article
Chemistry, Physical
Benjamin N. Frandsen, Alexandra M. Deal, Joseph R. Lane, Veronica Vaida
Summary: This study investigates the vibrational absorption features, intramolecular hydrogen-bond strengths, and formation of hydrogen-bonded lactic acid dimers and water complexes in the gas phase through a combination of experimental and computational methods. The results provide insights into the environmental implications of lactic acid, particularly in indoor settings.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
Jing Chen, Torsten Berndt, Kristian H. Moller, Joseph R. Lane, Henrik G. Kjaergaard
Summary: The atmospheric oxidation mechanisms of reduced sulfur compounds are important in the biogeochemical sulfur cycle. CH3S reacts with O2 to form CH3 and SO2, contrary to previous theoretical calculations suggesting the dominant formation of CH2S. New experiments support the dominant pathway of CH3 and SO2 formation, with minor formation of CH2S and HO2.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Engineering, Chemical
Daniel A. Reason, Megan N. C. Grainger, Joseph R. Lane
Summary: Design of Experiment software was used to optimize decarboxylation methods for THC and CBD dominant cannabis flowers. The importance of time in relation to decarboxylation temperature selection and the impact of sample mass on decarboxylation kinetics at higher temperatures were significant findings.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Engineering, Chemical
Daniel A. Reason, Megan N. C. Grainger, Joseph R. Lane
Summary: The ideal storage conditions for cannabis flower depend on its intended use. Refrigeration is recommended to maintain consistent cannabinoid concentration, with room temperature storage being suitable for CBD-dominant flowers sold as finished products. UV exposure accelerates degradation, and under UV light, storage at room temperature and refrigeration follow the typical degradation pathway. However, frozen storage under UV light results in a different degradation pathway.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Chemistry, Inorganic & Nuclear
Sidney S. Woodhouse, Tyson N. Dais, Alvaro Etcheverry-Berrios, Euan K. Brechin, Joseph R. Lane, Paul G. Plieger
Summary: In this study, we report the synthesis and characterization of three dinuclear 3d3d ' complexes, CuCu, MnMn, and CuMn, utilizing the ligand H2L. Experimental and computational techniques were used to investigate the relative stabilities of these complexes, revealing a non-Irving-Williams transmetalation. Magnetic characterization of the complexes showed an unexpected ferromagnetic coupling between the two CuII ions in CuCu.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Jing Chen, Joseph R. Lane, Henrik G. Kjaergaard
Summary: The atmospheric oxidation of dimethyl sulfide and other emitted sulfur species can lead to the formation of different sulfur-centered radicals. We performed computational investigations on the reactions of these radicals with peroxy radicals. The results show that certain sulfur-centered radicals form short-lived peroxide intermediates, while others form stable peroxide products. The valence of the sulfur atom plays a crucial role in determining the reaction outcome.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)