Transient pulsed discharge preparation of graphene aerogel supports asymmetric Cu cluster catalysts promote CO2 electroreduction by Kaiyuan Liu, Hao Shen, Zhiyi Sun, Qiang Zhou, Guoqiang Liu, Zhongti Sun, Wenxing Chen, Xin Gao, Pengwan Chen

“…We elucidate the key reaction intermediates and mechanisms on Cu4O-Cu/C2O1 moieties through in situ testing and density functional theory calculations. This study provides an innovative approach to balancing activity and stability in asymmetric-structure catalysts for energy conversion.…”
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Nanometer‐Scale 1D Negative Differential Resistance Channels in Van Der Waals Layers by Qirong Yao, Jae Whan Park, Choongjae Won, Sang‐Wook Cheong, Han Woong Yeom

“…Using scanning tunneling microscopy, a double 1D NDR channel formed along the sides of a charge–density‐wave domain wall of 1T‐TaS2 is found. The density functional theory calculation elucidates that the strong local band‐bending at the domain wall and the interlayer orbital overlap cooperate to bring about 1D NDR channels. …”
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Boosting the synthesis of 3-acetamido-5-acetylfuran from N-acetyl-D-glucosamine: understanding the significant role of homogeneous Cl - by Delong Yang, Jinhang Dai, Ziting Du, Qingya Cao, Gang Chen, Ting Qi, Weilu Wang, Fukun Li

“…Experiment results and density functional theory (DFT) calculations revealed that homogeneous Cl− was vital for 3A5AF formation. …”
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Theoretical Evidence for the Distance-Dependent Photoinduced Electron Transfer of Porphyrin-Oligothiophene-Fullerene Triads by Shan Zhang, Yuanzuo Li, Jing Liu, Meiyu Zhao, Yueyi Han, Yong Ding, Peng Song, Fengcai Ma

“…The ground and excited state properties of nT-C60 dyads and Por-nT-C60 triads (n=4, 8, and 12) have been theoretically investigated by using the time-dependent density functional theory together with a set of extensive multidimensional visualization techniques. …”
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From Poison to Promotor: Spatially Isolated Metal Sites in Supported Rhodium Sulfides as Hydroformylation Catalysts by Arjun Neyyathala, Edvin Fako, Sandip De, Daria Gashnikova, Florian Maurer, Jan‐Dierk Grunwaldt, Stephan A. Schunk, Schirin Hanf

“…By employing local environment descriptors, unsupervised machine learning and density functional theory, the structure‐performance relationships are examined. …”
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Comprehensive Assessment of Biomolecular Interactions of Morpholine-Based Mixed Ligand Cu(II) and Zn(II) Complexes of 2,2′-Bipyridine as Potential Anticancer and SARS-CoV-2 Agents:... by Karunganathan Sakthikumar, Rui Werner Maçedo Krause, Bienfait Kabuyaya Isamura

“…The binding constant results of BSA by electronic absorption and fluorometric titration demonstrate that complex (1a) exhibits the highest binding effectiveness among others, which means that all compounds could interact with BSA through a static approach, additionally supported by FRET measurements. Density FunctionalTheory (DFT) and molecular docking calculations were relied on to unveil the electronic structure, reactivity, and interacting capability of all substances with DNA, BSA, and SARS-CoV-2 main protease (Mpro). …”
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Evaluation of the optical, structural, morphological and electronic properties of Rb3Bi2I9 Perovskites films prepared by Sequential Evaporation by G. Gordillo, O.G. Torres, C.A. Celis, M. Reinoso, J I Clavijo

“…The influence of post-deposition annealing in a high-pressure N2 atmosphere on the structural, optical, morphological, and electronic properties of the resulting films was studied experimentally using X-ray diffraction (XRD), optical spectrophotometry, scanning electron microscopy (SEM), and computationally via Density Functional Theory (DFT) calculations. The results revealed that post deposition annealing significantly improves both the morphology and degradation processes of Rb3Bi2I9 films, when they are exposed to environmental conditions for long periods of time.…”
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First-Principles Calculation of Conductivity of Ce-C Codoped SnO2 Contacts by Can Ding, Zhenjiang Gao, Xing Hu, Zhao Yuan

“…This research is based on the first-principles analysis method of density functional theory. The article calculated the lattice constant, enthalpy change, energy band, electronic density of state, charge density distribution, population, and conductivity of Ce, C single-doped, and Ce-C codoped SnO2 systems. …”
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Enantioselective Assembly of Fully Substituted α‐Amino Allenoates Through a Mannich Addition and Stepwise [3,3]‐σ Rearrangement Sequence by Haoxuan Yuan, Yi Zhou, Xiongda Xie, Ming Bao, Kewei Chen, Kemiao Hong, Zhixiang Yu, Xinfang Xu

“…Control experiments and the density functional theory (DFT) calculations indicated that this cascade reaction involves a Mannich‐type addition and stepwise [3,3]‐σ rearrangement sequence, leading to the fully substituted α‐amino allenoates, which are elusive and take multi‐step to prepare with other methods, in high yields and excellent enantioselectivity.…”
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Chemical Pressure‐Induced Unconventional Band Convergence Leads to High Thermoelectric Performance in SnTe by Hongwei Ming, Zhong‐Zhen Luo, Zhigang Zou

“…Unlike conventional methods that typically prioritize md∗ at the expense of µ, this study theoretically demonstrates an unconventional band convergence strategy to enhance both md∗ and µ in SnTe under pressure. Density functional theory calculations reveal that increasing pressure from 0 to 5 GPa moves the Σ‐band of SnTe upward, reducing the energy offset between L‐ and Σ‐band from 0.35 to 0.2 eV while preserving the light band feature of the L‐band. …”
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Defect modeling in semiconductors: the role of first principles simulations and machine learning by Md Habibur Rahman, Arun Mannodi-Kanakkithodi

“…Here, we provide a comprehensive overview of the current state of research on point defects in semiconductors, focusing on the application of density functional theory (DFT) and machine learning (ML) in accelerating the prediction and understanding of defect properties. …”
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Electrochemical Corrosion Performance of N80 steel in Acidized 10% HCl medium using 4-methyl-1-Phenyl-3-(p-tolyldiazenyl) −2,3-dihydro-1H-pyrrol-2-ol by Reham H. Wahba, Adel Z. El-Sonbati, Mostafa A. Diab, Esam A. Gomaa, Marwa N. El-Nahass, Y.M. Abdallah

“…Additionally, Monte Carlo (MC) simulations and density functional theory (DFT) were utilized to establish a link between the protective capacity and the molecular structure of the inhibitor. …”
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A Phenyl-Modified Aggregation-Induced Phosphorescent Emission-Active Cationic Ru(II) Complex for Detecting Picric Acid in Aqueous Media by Ruimin Chen, Qinglong Zhang, Liyan Zhang, Chun Liu

“…The UV-vis absorption spectra and luminescence lifetime of <b>Ru1</b> show an obvious change after the addition of PA into the <b>Ru1</b> samples, indicating that the quenching process is a combination of dynamic and static quenching. The density functional theory calculations indicate that the mechanism for the detection of PA is photo-induced electron transfer.…”
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First Principles Study of Electronic, Vibrational, Elastic, and Thermodynamic Properties of Sc‐X (X = P, S, Se) Compounds by S. K. Yadav, S. Dahal, R. Khadka, B. Guragain, P. Pokharel, P. Oli, D. Adhikari

“…In this regard, the mixing properties of the compounds were investigated on the basis of density functional theory using Quantum ESSPRESSO codes. The obtained results of structural stability, electronic and mechanical properties of the work were found to be consistent with the available literature data which validates the present computational approach. …”
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A Theoretical and Experimental Study on Esterification of Citric Acid with the Primary Alcohols and the Hydroxyl Groups of Cellulose Chain (n = 1-2) in Parched Condition by Dang T. Nguyen, Quan T. Pham

“…Esterification of citric acid (CA) with the primary alcohols and the hydroxyl groups of cellulose chain (n = 1-2) in parched condition were investigated by using density functional theory (DFT) method and a two-layer ONIOM approach. …”
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A CDFT-Based Computational Peptidology (CDFT-CP) Study of the Chemical Reactivity and Bioactivity of the Marine-Derived Alternaramide Cyclopentadepsipeptide by Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik

“…Thus, this work reports the results of a computational study of the chemical reactivity and bioactivity properties of this cyclopentadepsipeptide considering a CDFT-based computational peptidology (CDFT-CP) methodology that results from the combination of the chemical reactivity descriptors that arise from conceptual density functional theory (CDFT) together with some cheminformatics tools that can be used to estimate the associated physicochemical parameters, to improve the process of virtual screening through a similarity search, and to identify the ability of the peptide to behave as a potential useful drug, complemented with an analysis of its bioactivity and pharmacokinetics indices related to the ADMET (absorption, distribution, metabolism, excretion, and toxicity) features. …”
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Highly selective generation of singlet oxygen via peroxymonosulfate activation by Mn–N supported biochar by Huan Wu, Fangfang Ji, Bin Zhou, Shikun Gao, Zhe Zhang

“…Radical scavenging experiments indicated that Hydroxyl Radical (•OH), Sulfate Radicals (SO4•−), superoxide radicals (O2•−), and singlet oxygen (1O2) all played significant roles in the degradation of SMX. Density functional theory calculations were employed to further investigate the mechanism of enhanced electron transfer of PMS facilitated by the loading of BC on the Mn–N site. …”
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Study of adsorption behavior of HCN and H2S molecules over undoped and Al-doped zinc oxide monolayer: A DFT approach by Dipak Oli, Om Shree Rijal, Ravi Kiran Neupane, Pitamber Shrestha, Shriram Sharma, Leela Pradhan Joshi, Rajendra Parajuli

“…We utilized spin-polarized Density Functional Theory with GGA-PBE, meta GGA-SCAN, and DFT + U functionals for all calculations. …”
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Synthesis, biological evaluations, and in silico assessments of phenylamino quinazolinones as tyrosinase inhibitors by Sara Moghadam Farid, Shahram Moradi Dehaghi, Aida Iraji, Mohammad Mahdavi, Mina Saeedi

“…Additionally, density functional theory analysis was performed on the potent derivatives, indicating their stability and reactivity. …”
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Stress-Driven Evolution on Mismatched Ca2Co2O5 Oxide Material: From Geometry to the Electronic States by F. P. Zhang, Y. Sun, G. L. Zhang, X. Y. Shi, G. Q. Qin

“…The geometrical structures, phase stabilities, electron energy band structures, electron density of states, and atom recombination together with the electron conduction behaviors of the sandwiched Ca2Co2O5 with external stress of 1 GPa are intensively studied by the density functional theory method. The studying results show that the symmetry remains undisturbed; the strain to the stress response is anisotropic. …”
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