Article
Chemistry, Physical
Ronen Kruchinin, Oswaldo Dieguez
Summary: In this article, density-functional theory calculations are used to study the energetics of CO2 reduction to methane via the Sabatier reaction on sulfur-based transition-metal dichalcogenides (TMDs) with non-, Ni- and Cu-doping. It is found that sulfur-based TMDs with Ni/Cu doping exhibit better indicators for catalytic performance of the CO2 reduction reaction compared to non-doped and doped TMDs without active sites. Furthermore, the role of the chalcogen and dopant atoms in influencing bonding strength and type is found to have a much bigger influence on the reaction than the transition metal.
Article
Physics, Applied
Heleen van Gog
Summary: This study investigates the electronic and magnetic structure of Co9Se8 nanosheets using density functional theory calculations. The nanosheets exhibit a different type of ferrimagnetic ordering and show semimetallic features, making them a promising candidate for nanoelectronic and spintronic applications.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Multidisciplinary Sciences
Chiheng Chu, Dahong Huang, Srishti Gupta, Seunghyun Weon, Junfeng Niu, Eli Stavitski, Christopher Muhich, Jae-Hong Kim
Summary: Research shows that neighboring Pd single atom catalysts can maintain their high selectivity and greatly enhance the activity for hydrogenation of carbon-halogen bonds through cooperative interactions between adjacent atoms. This promising hydrogenation performance presents a new approach for manipulating the activity and selectivity of single atom catalysts.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Juan Pablo Martinez, Bartosz Trzaskowski
Summary: The investigation of stabilizing elusive monomeric species containing multiple boron-chalcogen bonds has led to the preparation of a series of neutral chalcogenboranes using a specific ligand. The bonding properties of these compounds were evaluated using a pi-backdonation model, revealing enhanced bonding properties for certain ligand variations. The analysis is expected to contribute to the optimization of existing ligands and the development of new boron chemistry.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Physical
Edirisuriya M. Dilanga Siriwardane, Yong Zhao, Indika Perera, Jianjun Hu
Summary: In this study, a computational pipeline combining generative adversarial networks, classifiers, and first-principles calculations was developed to discover stable semiconductors. It was found that AA ' MH6 semiconductors are wide-bandgap semiconductors, with BaSrZnH6 and KNaNiH6 being direct-bandgap semiconductors.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Chemistry, Inorganic & Nuclear
Yali Lv, Mengxiang Ren, Ping Wang, Zupeng Chen, Xiaoling Mou, Jiahui Fan, Jun Zhang, Ronghe Lin, Jingwei Li, Yunjie Ding
Summary: A novel synthetic strategy for fabricating nickel-based bimetallic interstitial compounds with the formula MNi3Cx (M = Zn, In, Ga) is developed based on a simple solid-state transformation. The resulting compounds have a single-phase structure and are covered with N-doped carbon shells. This strategy provides a promising scaffold for the fabrication of advanced multi-metallic interstitial compounds.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Multidisciplinary
Claudia E. Berdugo-Diaz, Melissa T. Manetsch, Yang Sik Yun, Jieun Lee, Jing Luo, Xue Chen, David W. Flaherty
Summary: Esters can be reduced to ethers and alcohols through C-O bond cleavage by hydrogenation and hydrogenolysis pathways on Bronsted acidic faujasite (M-FAU) supported metal nanoparticles. The rates and selectivities of each pathway are influenced by the metal identity (M=Co, Ni, Cu, Ru, Rh, Pd, and Pt). Pt-FAU catalyst exhibits propyl acetate consumption rates up to 100 times higher than other M-FAU catalysts and achieves a 34% selectivity for ethyl propyl ether. The reduction of esters appears to involve a bifunctional mechanism, with stepwise addition of H* atoms to the carbonyl to form hemiacetals on the metal sites, followed by hemiacetal diffusion to Bronsted acid sites for dehydration to ethers or decomposition to alcohol and aldehyde. The reduction rates of propyl acetate seem to be determined by H* addition to the carbonyl and C-O cleavage of hemiacetal.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Biochemistry & Molecular Biology
Pierpaolo Morgante, Roberto Peverati
Summary: This study analyzes the performance of 250 electronic structure theory methods for the description of spin states and binding properties of metal porphyrins. Results show that current approximations fail to achieve the chemical accuracy target and that semilocal and low-exchange hybrid functionals perform better. Approximations with high exchange can lead to catastrophic failures. More modern approximations perform better than older ones. The study also raises doubts on some of the reference energies calculated using multireference methods.
Article
Chemistry, Physical
Quan Zhang, Yang Zhang, Ying Li, Dangqi Fang, Junwei Che, Erhu Zhang, Peng Zhang, Shengli Zhang
Summary: This study proposes a 2D intrinsic metal-free half-metallic ferromagnet with complete spin-polarization and high Curie temperature. The material shows stability against external strain and carrier doping, and surprisingly, electron doping can enhance its Curie temperature.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Xinyu Li, Raymond Chiong, Zhongyi Hu, Alister J. Page
Summary: The study utilized neural networks and machine learning methods to discover new low-cost Pt alloy catalysts with comparable catalytic activity to Pt(111) surface. The results demonstrate the potential of machine learning in material discovery, while also examining the application of d-band theory in Pt alloys.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Shuqing Zhang, Sitong Huo, Xiaoyan Song, Xinping Zhang
Summary: Exfoliation of two-dimensional magnetic materials from non-vdW materials has become a topic of increased interest for the construction of 2D magnetic materials. Few-layer samples of non-vdW magnetic chromium tellurides, which possess high Curie temperatures, show promising applications in spintronics. The termination of the surface structures of few-layer chromium tellurides by either Cr or Te atoms remains under debate. Surface and exfoliation energy calculations reveal that the stability of the structures depends greatly on the chemical potential of Te atoms, and the few-layer sample with a Cr-terminated surface is easier to exfoliate than the one with both Te-terminated surfaces. Furthermore, the atomic number ratio of Cr to Te and the average magnetic moment of Cr atoms in few-layer samples can be used to identify different exfoliated structures.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Daniele Loco, Isabelle Chataigner, Jean-Philip Piquemal, Riccardo Spezia
Summary: Modeling chemical reactions using Quantum Chemistry is a widely used predictive strategy that complements experimental studies to understand reaction mechanisms. This research benchmarked various computational approaches for predicting energy barriers in six Diels-Alder reactions of increasing complexity. The results showed that using economical Density Functional Theory methods combined with empirical dispersion corrections can provide high-quality results with minimal computational effort. This simulation protocol opens new prospects for studying Diels-Alder reactions with explicit solvent using hybrid QM/MM molecular dynamics simulations.
Article
Physics, Multidisciplinary
Tomasz Maciazek
Summary: The reduced density matrix functional theory is a powerful tool for studying properties of ground states of strongly interacting quantum many body systems, especially Bose-Einstein condensation and systems of strongly correlated electrons. It has been shown that the density functional in these systems exhibits a repulsive gradient, known as the Bose-Einstein condensation force, which is universal for different types of pair-interaction and non-homogeneous gases. The theory has also been extended to fermionic systems, showing the existence of a similar repulsive gradient in the fermionic RDMFT.
NEW JOURNAL OF PHYSICS
(2021)
Article
Chemistry, Physical
Sihang Liu, Nitish Govindarajan, Karen Chan
Summary: This study investigates the reaction mechanism of furfural hydrogenation to furfuryl alcohol using density functional theory calculations and microkinetic modeling. The results show that the binding energy of furfural is a good predictor of the activity trends for furfuryl alcohol production. Additionally, Cu-based alloys are found to be the most active catalysts for this reaction.
Article
Materials Science, Multidisciplinary
Davide Gambino, Oleksandr I. Malyi, Zhi Wang, Bjorn Alling, Alex Zunger
Summary: Describing the electronic and magnetic properties of compounds requires considering different spin configurations and lattice structures. The interplay between spin configuration and lattice structure is crucial in understanding quantum materials. However, there is limited understanding of the theory required to determine spin configurations at finite temperature.
Review
Chemistry, Multidisciplinary
Jia Zhuang, Allison P. Young, Chia-Kuang Tsung
Article
Chemistry, Multidisciplinary
Man Ying, Jia Zhuang, Xiaoli Wei, Xinxin Zhang, Yue Zhang, Yao Jiang, Diana Dehaini, Mengchun Chen, Silun Gu, Weiwei Gao, Weiyue Lu, Ronnie H. Fang, Liangfang Zhang
ADVANCED FUNCTIONAL MATERIALS
(2018)
Article
Chemistry, Multidisciplinary
Jia Zhuang, Man Ying, Kevin Spiekermann, Maya Holay, Yue Zhang, Fang Chen, Hua Gong, Joo Hee Lee, Weiwei Gao, Ronnie H. Fang, Liangfang Zhang
ADVANCED MATERIALS
(2018)
Article
Chemistry, Multidisciplinary
Yijie Chen, Yue Zhang, Mengchun Chen, Jia Zhuang, Ronnie H. Fang, Weiwei Gao, Liangfang Zhang
Article
Chemistry, Multidisciplinary
Hua Gong, Fang Chen, Zhenlong Huang, Yue Gu, Qiangzhe Zhang, Yijie Chen, Yue Zhang, Jia Zhuang, Yoon-Kyoung Cho, Ronnie H. Fang, Weiwei Gao, Sheng Xu, Liangfang Zhang
Article
Chemistry, Multidisciplinary
Yijie Chen, Zhang Jia, Jia Zhuang, Joo Hee Lee, Licheng Wang, Ronnie H. Fang, Weiwei Gao, Liangfang Zhang
Article
Chemistry, Multidisciplinary
Yue Zhang, Yijie Chen, Christopher Lo, Jia Zhuang, Pavimol Angsantikul, Qiangzhe Zhang, Xiaoli Wei, Zhidong Zhou, Marygorret Obonyo, Ronnie H. Fang, Weiwei Gao, Liangfang Zhang
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2019)
Article
Chemistry, Multidisciplinary
Fangyu Zhang, Jia Zhuang, Berta Esteban Fernandez de Avila, Songsong Tang, Qiangzhe Zhang, Ronnie H. Fang, Liangfang Zhang, Joseph Wang
Article
Cell Biology
Aaron C. Anselmo, Xian Xu, Simone Buerkli, Yingying Zeng, Wen Tang, Kevin J. McHugh, Adam M. Behrens, Evan Rosenberg, Aranda R. Duan, James L. Sugarman, Jia Zhuang, Joe Collins, Xueguang Lu, Tyler Graf, Stephany Y. Tzeng, Sviatlana Rose, Sarah Acolatse, Thanh D. Nguyen Section, Xiao Le, Ana Sofia Guerra, Lisa E. Freed, Shelley B. Weinstock, Christopher B. Sears, Boris Nikolic, Lowell Wood, Philip A. Welkhoff, James D. Oxley, Diego Moretti, Michael B. Zimmermann, Robert Langer, Ana Jaklenec
SCIENCE TRANSLATIONAL MEDICINE
(2019)
Article
Chemistry, Multidisciplinary
Jia Zhuang, Yaou Duan, Qiangzhe Zhang, Weiwei Gao, Shulin Li, Ronnie H. Fang, Liangfang Zhang
Article
Multidisciplinary Sciences
Jia Zhuang, Hua Gong, Jiarong Zhou, Qiangzhe Zhang, Weiwei Gao, Ronnie H. Fang, Liangfang Zhang
Article
Pharmacology & Pharmacy
Pavimol Angsantikul, Soracha Thamphiwatana, Qiangzhe Zhang, Kevin Spiekermann, Jia Zhuang, Ronnie H. Fang, Weiwei Gao, Marygorret Obonyo, Liangfang Zhang
ADVANCED THERAPEUTICS
(2018)
Article
Chemistry, Multidisciplinary
Xinxin Zhang, Pavimol Angsantikul, Man Ying, Jia Zhuang, Qiangzhe Zhang, Xiaoli Wei, Yao Jiang, Yue Zhang, Diana Dehaini, Mengchun Chen, Yijie Chen, Weiwei Gao, Ronnie H. Fang, Liangfang Zhang
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2017)
Review
Chemistry, Physical
Jia Zhuang, Ronnie H. Fang, Liangfang Zhang
Review
Medicine, Research & Experimental
Jia Zhuang, Maya Holay, Joon Ho Park, Ronnie H. Fang, Jie Zhang, Liangfang Zhang
