Article
Chemistry, Physical
Van Tan Tran
Summary: The electronic states of CrSin-/0/+ (n=1-3) clusters were investigated using DMRG-CASPT2, CASPT2, and DFT, with active spaces extended for accurate results. Calculated electron detachment energies were used to interpret the photoelectron spectrum of CrSi3- cluster.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Spectroscopy
Zhenhang Jin, Jiangle Zhang, Shanjun Chen, Yan Chen, Weibing Zhang, Zaifa Shi, Jingxiong Yu, Song Li, Zichao Tang, Zhengbo Qin
Summary: The study investigated the structural and electronic properties of HoO- using photoelectron imaging spectroscopy and ab initio calculations. The research obtained the ADE and VDE of HoO, and performed Franck-Condon simulation to determine the vibrational structure and spectral bands in the photoelectron spectrum.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Chemistry, Physical
Olivier Perez, Vincent Caignaert, Nahed Sakly, Md Motin Seikh, Philippe Boullay, Vincent Hardy, Bernard Raveau
Summary: The investigation explored the substitution of calcium for strontium in the composite spin chain structure of Sr11/8(Mn5/8Co3/8)O3+delta oxide. It demonstrated that the structural nature of the chains and the content of cationic vacancies can be directly designed from the Ca/Sr ratio, which also significantly influences the magnetism of the oxides.
CHEMISTRY OF MATERIALS
(2022)
Article
Chemistry, Applied
Maria Jesus Moran, Katia Martina, Vidmantas Bieliunas, Francesca Baricco, Silvia Tagliapietra, Gloria Berlier, Wim M. De Borggraeve, Giancarlo Cravotto
Summary: The use of copper(0) nanoparticles as a lead-free alternative catalyst for the hydrogenation of alkynes has shown promising results in producing high yields of (Z)-alkenes. The protocol relies on non-noble copper nanoparticles for reduction of various types of alkynes, with polyols acting as hydrogen sources. Enabling technologies like microwave and ultrasound irradiation can significantly decrease reaction time.
ADVANCED SYNTHESIS & CATALYSIS
(2021)
Article
Chemistry, Physical
Leiduo Lai, Haodong Ji, Heng Zhang, Rui Liu, Chenying Zhou, Wen Liu, Zhimin Ao, Naiwen Li, Chao Liu, Gang Yao, Bo Lai
Summary: By utilizing V-Fe concentrate ore to activate peroxydisulfate for carbamazepine degradation, this study revealed the essential role of low valent vanadium in the high activity of V-Fe-based catalysts. Through experiments and modeling, the degradation process and mechanism were inferred, demonstrating the catalyst's excellent recyclability and broad applicability.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2021)
Article
Astronomy & Astrophysics
Dongwoo T. Chung, Patrick C. Breysse, Kieran A. Cleary, Havard T. Ihle, Hamsa Padmanabhan, Marta B. Silva, J. Richard Bond, Jowita Borowska, Morgan Catha, Sarah E. Church, Delaney A. Dunne, Hans Kristian Eriksen, Marie Kristine Foss, Todd Gaier, Joshua Ott Gundersen, Stuart E. Harper, Andrew Harris, Brandon Hensley, Richard Hobbs, Laura C. Keating, Junhan Kim, James W. Lamb, Charles R. Lawrence, Jonas Gahr Sturtzel Lunde, Norman Murray, Timothy J. Pearson, Liju Philip, Maren Rasmussen, Anthony C. S. Readhead, Thomas J. Rennie, Nils-Ole Stutzer, Bade D. Uzgil, Marco P. Viero, Duncan J. Watts, Risa H. Wechsler, Ingunn Kathrine Wehus, David P. Woody
Summary: This article presents the current state of models for the carbon monoxide (CO) line intensity signal at redshift z similar to 3, which is targeted by the CO Mapping Array Project (COMAP) Pathfinder. The Pathfinder's early science results provide a direct 3D constraint on the clustering component of the CO (1-0) power spectrum and improve upon previous indirect measurements. The study also demonstrates the complementary nature of COMAP and interferometric CO surveys, and provides forecasts for future detection of the CO power spectrum and the CO-galaxy cross-spectrum.
ASTROPHYSICAL JOURNAL
(2022)
Article
Chemistry, Physical
V Saez-Rabanos, J. E. Verdasco, F. J. Aoiz, V. J. Herrero
Summary: The study investigates the excitation functions and resonances in the F + HD system, highlighting the impacts of vibrational and rotational excitation on resonance intensities. The results also demonstrate directional preferences in the F + HD reactions based on the polarization of rotational angular momentum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Jing-Lin Liu, Xue-Yang Ji, Jin-Peng Xue, Jie-Sheng Hu, Zi-Shuo Yao, Jun Tao
Summary: Researchers synthesized two mixed-valence three-dimensional Prussian Blue analogues and found that one of them exhibited reversible thermochromism and metal-to-metal electron transfer.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Physical
Van Tan Tran, Quoc Tri Tran
Summary: This study investigated the isomers and electronic states of MnGen-/0/+ (n = 1-3) clusters using various methods, finding that the DMRG-CASPT2 method with large active spaces is effective in studying transitional metal-containing clusters with strong electron correlation effects. The results demonstrated the complexity of the geometric and electronic structures of MnGen-/0/+ (n = 1-3) clusters, with strong multireference wave functions in their electronic states.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Multidisciplinary Sciences
Sammy Pontrelli, Rachel Szabo, Shaul Pollak, Julia Schwartzman, Daniela Ledezma-Tejeida, Otto X. Cordero, Uwe Sauer
Summary: A study on a model marine microbial community that degrades chitin reveals that chitinases secreted by the degraders produce specific chain length oligomers, which select for specialized consumers and influence the metabolites secreted by these consumers. Each species in the breakdown cascade exhibits unique hierarchical preferences for substrates, leading to sequential colonization of metabolically distinct groups over time. This study uncovers a hierarchical cross-feeding structure that allows biopolymer degraders to shape the dynamics of community assembly.
Article
Chemistry, Multidisciplinary
Emilie Mathieu, Salauat R. Kiraev, Daniel Kovacs, Jordann A. L. Wells, Monika Tomar, Julien Andres, K. Eszter Borbas
Summary: Yb(III) complexes of macrocyclic ligands based on 1,4,7,10-tetraazacyclododecane were synthesized. The complexes carried a carbostyril chromophore for Yb(III) sensitization and different donors for metal binding, resulting in complexes with different charges. Carbostyril excitation resulted in Yb(III) luminescence in all complexes. The residual carbostyril fluorescence quantum yields decreased with increasing reducibility of the Yb(III) centers.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Cedric Lentz, Lionel Marcelis, Ludovic Troian-Gautier, Koen Robeyns, Emilie Cauet, Benjamin Elias
Summary: The coordination sphere of Ir(III) complexes with 2,2'-bipyridine and 2-phenylpyridine can be tuned to achieve different ratios of C- or N-chelation. Both protonated and unprotonated Ir(III) complexes were studied for their photophysical, photochemical, and electrochemical properties. The results reveal that the excited states depend on both the ligand coordination pattern and the protonation state of the complex.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2021)
Article
Chemistry, Organic
Sara Bacaicoa, Ellymay Goossens, Henrik Sunden
Summary: This study presents an accessible aerobic N-heterocyclic carbene (NHC)-catalyzed method for efficiently producing tetrasubstituted benzene rings in a single reaction. The method uses atmospheric oxygen (O2) as the terminal oxidant and employs electron transfer mediators to orchestrate an aerobic oxidation reaction.
Article
Chemistry, Physical
Boyi Zhou, Dongzheng Yang, Daiqian Xie
Summary: This work calculates the rate coefficients of vibration-vibration energy transfer processes between HF and D-2 and finds that they generally follow the energy gap law. The results are in good agreement with experimental values reported previously.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Inorganic & Nuclear
Volodymyr Babizhetskyy, Oksana Myakush, Bogdan Kotur, Volodymyr Smetana, Chong Zheng, Anja-Verena Mudring
Summary: Zr12Pd40Ga31 was prepared by arc melting and subsequent annealing. It crystallizes in a new hexagonal structure type with a sequence of ...ABCB... along the [001] direction.
JOURNAL OF SOLID STATE CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Mei Wang, Thomas Weyhermueller, Karl Wieghardt
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2015)
Article
Chemistry, Inorganic & Nuclear
Mel Wang, Jason England, Thomas Weyhermueller, Karl Wieghardt
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2015)
Article
Chemistry, Inorganic & Nuclear
Brandon R. Barnett, Liezel A. Labios, Curtis E. Moore, Jason England, Arnold L. Rheingold, Karl Wieghardt, Joshua S. Figueroa
INORGANIC CHEMISTRY
(2015)
Article
Chemistry, Inorganic & Nuclear
Carina Wolff, Andreas Gottschlich, Jason England, Karl Wieghardt, Wolfgang Saak, Detlev Haase, Ruediger Beckhaus
INORGANIC CHEMISTRY
(2015)
Article
Chemistry, Inorganic & Nuclear
Jason England, Eckhard Bill, Thomas Weyhermueller, Frank Neese, Mihail Atanasov, Karl Wieghardt
INORGANIC CHEMISTRY
(2015)
Article
Chemistry, Multidisciplinary
Neil C. Tomson, Kamille D. Williams, Xuliang Dai, Stephen Sproules, Serena DeBeer, Timothy H. Warren, Karl Wieghardt
Article
Chemistry, Multidisciplinary
Chandrani Ghosh, Thomas L. Groy, Amanda C. Bowman, Ryan J. Trovitch
CHEMICAL COMMUNICATIONS
(2016)
Article
Chemistry, Inorganic & Nuclear
Mei Wang, Thomas Weyhermueller, Eckhard Bill, Shengfa Ye, Karl Wieghardtt
INORGANIC CHEMISTRY
(2016)
Article
Chemistry, Multidisciplinary
Taryn D. Palluccio, Xiaochen Cai, Subhojit Majumdar, Leonardo F. Serafim, Neil C. Tomson, Karl Wieghardt, Catherine S. J. Cazin, Steven P. Nolan, Elena V. Rybak-Akimova, Miguel Angel Fernandez-Gonzalez, Manuel Temprado, Burjor Captain, Carl D. Hoff
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2018)
Article
Chemistry, Inorganic & Nuclear
Amanda C. Bowman, Aaron M. Tondreau, Emil Lobkovsky, Grant W. Margulieux, Paul J. Chirik
INORGANIC CHEMISTRY
(2018)
Article
Chemistry, Inorganic & Nuclear
Raja Pal, Thomas L. Groy, Amanda C. Bowman, Ryan J. Trovitch
INORGANIC CHEMISTRY
(2014)
Article
Chemistry, Multidisciplinary
Siu-Chung Chan, Jason England, Karl Wieghardt, Chun-Yuen Wong
Article
Chemistry, Inorganic & Nuclear
Mei Wang, Christina Roemelt, Thomas Weyhermueller, Karl Wieghardt
INORGANIC CHEMISTRY
(2019)
Review
Chemistry, Inorganic & Nuclear
Christina Roemelt, Thomas Weyhermueller, Karl Wieghardt
COORDINATION CHEMISTRY REVIEWS
(2019)
Article
Chemistry, Multidisciplinary
Hagit Ben-Daat, Christopher L. Rock, Marco Flores, Thomas L. Groy, Amanda C. Bowman, Ryan J. Trovitch
CHEMICAL COMMUNICATIONS
(2017)