Evaluation of porphyrin molecules as effective corrosion inhibitors for copper alloy in sulfuric acid using both experimental and computational approaches by Metwally Abdallah, Majda Alfakeer, Rasha N Felaly, Abdulaziz M. Almohyawi, Jabir H. Al-Fahemi, Salih S. Al-Juaid, Doaa F. Seyam, Elsayed M. Mabrouk, Kamal A. Soliman

“…Some chemical, electrochemical measurements, density functional theory and Monte Carlo simulations were utilized to study the adsorption behaviour and corrosion inhibition efficiency of m-TMPP and p-TMPP on the Cu (111) surface in acidic media. …”
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A Novel and Highly Regioselective Synthesis of New Carbamoylcarboxylic Acids from Dianhydrides by Adrián Ochoa-Terán, Jesús Estrada-Manjarrez, Marisela Martínez-Quiroz, Marco A. Landey-Álvarez, Eleazar Alcántar Zavala, Georgina Pina-Luis, Hisila Santacruz Ortega, Luis Enrique Gómez-Pineda, José-Zeferino Ramírez, Daniel Chávez, Julio Montes Ávila, Victoria Labastida-Galván, Mario Ordoñez

“…The chemo- and regioselectivity of products derived from dianhydrides were determined by NMR spectroscopy and confirmed by density functional theory (DFT). All products were characterized by NMR, FTIR, and MS.…”
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Molecular modeling to elucidate the dynamic interaction process and aggregation mechanism between natural organic matters and nanoplastics by Chi Zhang, Zhiyu Zhou, Mengning Xi, Haozhe Ma, Junhao Qin, Hanzhong Jia

“…Homo- and hetero-aggregation between NOMs and aged NPs occur simultaneously through various mechanisms, including intermolecular forces and Ca2+ bridging effect, eventually resulting in a mixture of supramolecular structures. Density functional theory calculations were employed to characterize the surface properties and reactivity of the NP monomers. …”
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Unraveling Abnormal Thermal Quenching of Sub‐Gap Emission in β‐Ga2O3 by Zhengpeng Wang, Fei Tang, Fang‐Fang Ren, Hongwei Liang, Xiangyuan Cui, Shijie Xu, Shulin Gu, Rong Zhang, Youdou Zheng, Jiandong Ye

“…One channel is the nsnp‐ns2 transition of Sn2+, the other is donor‐acceptor pair recombination via (2VGa‐Sni)2− complex, which is energetically favorable as evidenced by density functional theory calculations. The semi‐classical quantum theory models fitting proves the transition from green to UV emissions with elevated temperature. …”
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Isolated Rhodium Atoms Activate Porous TiO2 for Enhanced Electrocatalytic Conversion of Nitrate to Ammonia by Zhi Liang Zhao, Shaoxuan Yang, Shensong Wang, Zhe Zhang, Liang Zhao, Qi Wang, Xinyi Zhang

“…The synthesized Rh1‐TiO2 catalyst achieve a maximum NH3 Faradaic efficiency (FE) of 94.7% and an NH3 yield rate of 29.98 mg h−1 mgcat−1 at −0.5 V versus RHE in a 0.1 M KOH+0.1 M KNO3 electrolyte, significantly outperforming not only undoped TiO2 but also Ru, Pd, and Ir single‐atom doped titania catalysts. Density functional theory calculations reveal that the incorporation of Rh single atom significantly enhances charge transfer between adsorbed NO3− and the active site. …”
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High-Performance stacking ensemble learning for thermoelectric figure-of-merit prediction by Yuelin Wang, Chengquan Zhong, Jingzi Zhang, Honghao Yao, Junjie Chen, Xi Lin

“…The model identifies 43 potential high-zT materials, including Pb0.97K0.03Te0.65S0.25Se0.1 with a predicted zT of 1.9. Density functional theory calculations confirm the superior electrical properties of this compound. …”
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Antioxidant Properties of Lapachol and Its Derivatives and Their Ability to Chelate Iron (II) Cation: DFT and QTAIM Studies by Djafarou Ngouh Pajoudoro, Daniel Lissouck, Baruch Ateba Amana, Joseph Zobo Mfomo, A. E. B. Abdallah, Alfred Aristide Flavien Toze, Désiré Bikele Mama

“…The elucidation of the complexation of lapachol and its derivatives to Fe2+ cation has been done using the density functional theory (DFT). This complexation has been limited to bidentate and tridentate to Fe2+ cation. …”
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1,8‐Diazabicyclo[5.4.0]undec‐7‐ene as Cyclic Ether Electrolyte Polymerization Inhibition for Wide‐Temperature‐Range High‐Rate Lithium‐ion Batteries by Hui Tian, Zixin Hong, Zhenhan Fang, Yufeng Luo, Hengcai Wu, Fei Zhao, Qunqing Li, Shoushan Fan, Jiaping Wang

“…Furthermore, density functional theory (DFT) calculations are utilized to elucidate the underlying mechanisms of DOL polymerization and to clarify how DBU inhibits its polymerization. …”
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CADD based designing and biological evaluation of novel triazole based thiazolidinedione coumarin hybrids as antidiabetic agent by Anchal Sharma, Anmol Narang, Nitish Kumar, Rupali Rana, Megha, Pooja, Muskan Dhir, Harmandeep Kaur Gulati, Jyoti, Aanchal Khanna, Jatinder Vir Singh, Sukhraj Kaur, Preet Mohinder Singh Bedi

“…Additionally, density functional theory (DFT) analyses were performed to assess the stability and reactivity of potential diabetes mellitus drug candidates. …”
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Liquid–Solid Triboelectric Nanogenerator‐Based DNA Barcode Detection Biosensor for Species Identification by Wenlong Ma, Jiawei Li, Xiaolin Qu, Shao‘e Sun, Yanan Zhou, Yitong Liu, Peng Wang, Zhongli Sha

“…Through sequentially combining capture probe, targeted DNA barcode, and signal probe with Au nanoparticles (NPs), the surface charge density of friction layer of TENG decreases under the effect of AuNPs, verified by the density functional theory (DFT) method. Consequently, the peak value of output current spike signal for targeted DNA is smaller than that for other DNA, which is the working mechanism of the present TENG‐based biosensor. …”
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Effectiveness of Different Organic Solvent Additions to Water Samples for Reducing the Adsorption Effects of Organic Pesticides Using Ultra-High-Performance Liquid Chromatography–T... by Yucan Liu, Xinyi Xu, Ying Wang, Yan Zhang, Jianbo Lu, Chengbin Liu, Jinming Duan, Hongwei Sun

“…Additionally, plastic injection vials caused greater AEs than glass injection vials, but the addition of organic solvents increased the detection intensity of the analytes for vials of both materials. Density functional theory calculations of the binding energies between pesticides (diazinon, malathion, and S–metolachlor) and vial materials further confirmed the effect of AE on the detection intensity of the analytes. …”
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Electronic and photophysical properties of copper (II) Complexes: Insights into solvatochromic Effects, Photoreduction, and fluorescence behavior by Haja Tar, Lama M. Alhomaidan, Lotfi Beji, Abrar S. Alnafisah, Noura Kouki, Sabri Messaoudi, Fahad M. Alminderej, Azizah A. Algreiby, Lotfi M. Aroua

“…Molar extinction coefficients underscore the complexes’ high absorption efficiency across different solvents. Density Functional Theory (DFT) calculations provide a theoretical framework, elucidating electronic transitions observed experimentally. …”
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Memristors Based on Ni(II)‐tetraaza[14]annulene Complexes: Toward an Unconventional Resistive Switching Mechanism by Andrzej Sławek, Lulu Alluhaibi, Ewelina Kowalewska, Gisya Abdi, Tomasz Mazur, Agnieszka Podborska, Krzysztof Mech, Marianna Marciszko‐Wiąckowska, Alexey Maximenko, Konrad Szaciłowski

“…Operando X‐ray fluorescence spectroscopy is used to monitor redox and structural changes upon the polarization of the studied memristor with the external electric field. Density functional theory calculations are used to better understand the electronic structure of the studied material, as well as structural rearrangement after electron injection that may be responsible for the modulation of electric conductivity. …”
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The Gas-Sensing Properties of Ag-/Au-Modified Ti₃C₂T_x (T=O, F, OH) Monolayers for HCHO and C₆H₆ Gases by Xinghua Qi, Bahadar Nawab Khattak, Arif Alam, Wenfu Liu, Yingang Gui

“…Based on density functional theory calculations, this study analyzed the gas-sensing performance of Ti₃C₂T_x (T=O, F, OH) monolayers modified with precious metal atoms (Ag and Au) for HCHO and C₆H₆ gas molecules. …”
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Highly corrosion-resistant and photocatalytic hybrid coating on AZ31 Mg alloy via plasma electrolytic oxidation with organic-inorganic integration by Talitha Tara Thanaa, Mohammad Aadil, Alireza Askari, Arash Fattah-alhosseini, Mohammad Alkaseem, Mosab Kaseem

“…Additionally, the coating achieved complete (100%) degradation of methylene blue (MB) within 30 min under visible light. Density Functional Theory (DFT) calculations provide deeper insights into the bonding mechanisms and interaction stability between PHEN, 2-IMD, and the PEO layer on the Mg alloy and MB dye. …”
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C–C bond coupling with sp3 C–H bond via active intermediates from CO2 hydrogenation by Qianli Ma, Jianian Cheng, Xiaojing Wu, Jin Xie, Ruihui Zhang, Zhihe Mao, Hongfang Yang, Wenjun Fan, Jianrong Zeng, Johannes Hendrik Bitter, Guanna Li, Zelong Li, Can Li

“…In-situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) and density functional theory (DFT) calculations suggest that the CHxO* (CH2O*) species, rather than methanol produced from CO2 hydrogenation, is the key intermediate to achieve the C–C bond coupling.…”
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Sacrificial MOF-derived MnNi hydroxide for high energy storage supercapacitor electrodes via DFT-based quantum capacitance study by Elahe Torabi, Amir Kazemi, Mohsen Tamtaji, Faranak Manteghi, Sohrab Rohani, William A. Goddard

“…It also exhibited excellent cycling stability, retaining 86.34 % of its capacity after 10,000 cycles at 10 mA cm⁻2, highlighting its remarkable durability. Density functional theory (DFT) calculations were conducted to explore the quantum capacitance of the bimetallic hydroxide. …”
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Unconventional Hexagonal Close‐Packed High‐Entropy Alloy Surfaces Synergistically Accelerate Alkaline Hydrogen Evolution by Ting‐Hsin Hu, Cheng‐Yu Wu, Zong Ying He, Yi Chen, Liang‐Ching Hsu, Chih‐Wen Pao, Jui‐Tai Lin, Chun‐Wei Chang, Shang‐Cheng Lin, Rachel Osmundsen, Lee Casalena, Kun Han Lin, Shan Zhou, Tung‐Han Yang

“…Electrochemical measurements, operando XAS analysis, and density functional theory unveil that the binding strengths of H* and OH* intermediates on the active Pt and Ir sites can be weakened and strengthened to a moderate level, respectively, by mixing non‐active Ru, Rh, and Pd atoms with Pt and Ir atoms within the HCP HEA with strong synergistic electronic effects.…”
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Exploring the potential of some natural indoles as antiviral agents: quantum chemical analysis, inverse molecular docking, and affinity calculations by Amany Belal, Aly Abdou, Samar F. Miski, Mohamed A. M. Ali, Heba I. Ghamry, Ahmad J. Obaidullah, Ahmad J. Obaidullah, Mohamed Y. Zaky, Ahmed H. E. Hassan, Ahmed H. E. Hassan, Eun Joo Roh, Eun Joo Roh, Ahmed A. Al-Karmalawy, Ahmed A. Al-Karmalawy, Mona H. Ibrahim

“…We employed molecular docking, ADMET analysis, and computational techniques [frontier molecular orbital (FMO), natural bond orbital (NBO), and density functional theory (DFT)] to evaluate these compounds” potential as multi-target antiviral agents against HIV and HCV proteins.…”
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Design and fabrication of {111}-textured nanotwinned silver coating for enhancing surface wear resistance of depleted uranium by Kunming Yang, Xiaobo Wang, Shengfa Zhu, Yawen Zhao, Qingdong Xu, Yiyun Wei, Chao Lu, Zhiyuan Wen, Tongxiang Fan, Mingyu Gong, Anyi Yin, Wenhua Luo

“…In this work, first-principles density functional theory (DFT) calculations were performed to reveal the energetics of possible Ag/α-U interfaces. …”
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