Silicon and Phosphorus Co-doping of Aluminium Nitride Nanotube (SiP-AlNNT) as Sensors for Polycyclic Aromatic Hydrocarbon Fuel Pollutants: A Computational Approach by Musa Runde, Uzairu Muhammad Sada, Friday Odey Izachi, Odey S. Eburu, Anthony M.S. Pembere

“…The novelty of this study is modelled aluminium nitride nanotube with silicon and phosphorus co-doping (SiP-AlNNT) to study its potential towards the sensing and adsorption of PAHs, particularly, anthracene, naphthalene, phenanthrene, and pyrene through the density functional theory (DFT) at the B3LYP-D3/def2svp level of theory. …”
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Exploring Anharmonicity-induced high thermoelectric performance in α-In2X3 (X=S, Se) monolayers by Victor José Ramirez Rivera, Fredy Mamani Gonzalo, Maurício Jeomar Piotrowski, Efracio Mamani Flores

“…This ab initio study, based on density functional theory, investigates the thermoelectric properties of α-In2S3 and α-In2Se3 monolayers, through a detailed analysis of phonon modes, revealing that these materials exhibit low group velocities in acoustic (ZA, TA, LA) and optical modes, short phonon lifetimes, and high Grüneisen parameters, suggesting strong anharmonicity, especially at low frequencies. …”
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Theoretical Insight into the Spectral Characteristics of Fe(II)-Based Complexes for Dye-Sensitized Solar Cells—Part I: Polypyridyl Ancillary Ligands by Xiaoqing Lu, Shuxian Wei, Chi-Man Lawrence Wu, Ning Ding, Shaoren Li, Lianming Zhao, Wenyue Guo

“…We report herein a theoretical investigation on a series of polypyridyl Fe(II)-based complexes of FeL2(SCN)2, [FeL3]2+, [FeL′(SCN)3]-, [FeL′2]2+, and FeL′′(SCN)2 (L = 2,2′-bipyridyl-4,4′-dicarboxylic acid, L′ = 2,2′,2″-terpyridyl-4,4′,4″-tricarboxylic acid, L″ = 4,4‴-dimethyl-2,2′ : 6′,2″ :6″,2‴-quaterpyridyl-4′,4″-biscarboxylic acid) by density functional theory (DFT) and time-dependent DFT (TD-DFT). …”
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Electronic and Optical Properties of Cl-doped CH3NH3SnI3 Perovskite: A DFT Study by Laassouli Abdelmounaim, Moulaoui Lhouceine, Najim Abdelhafid, Archi Marouane, Karouchi Mohamed, Rahmani Khalid, Lachtioui Youssef, Bajjou Omar

“…This study investigates the impact of chlorine (Cl) doping on the electronic and optical properties of the perovskite CH3NH3SnI3 (MA-SnI3) using density functional theory (DFT) calculations. We explore Cl doping concentrations of 8.33%, 16.66%, and 25%, analyzing the resulting changes in bandgap, density of states, and absorption coefficient. …”
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THEORETICAL STUDIES ON THE MAGNETIC, ELECTRICAL, AND OPTICAL PROPERTIES OF LEAD-FREE FERROELECTRIC Ba(Zr\(_{0.2}\)Ti\(_{0.8}\)O\(_3\))  MATERIALS WITH MANGANESE DOPING by Tien Lam Vu, Hoang Thoan Nguyen, Huu Lam Nguyen, Ngoc Trung Nguyen, Quoc Van Duong, Duc Dung Dang

“… In this study, we conducted a density functional theory investigation of the structural, electronic, magnetic, and optical properties of manganese-doped lead-free ferroelectric Ba(Zr0.2Ti0.8)O3 (BZT) materials. …”
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Quantification and optimization of platinum–molybdenum carbide interfacial sites to enhance low-temperature water-gas shift reaction by Ruiying Li, Jingyuan Shang, Fei Wang, Qing Lu, Hao Yan, Yongxiao Tuo, Yibin Liu, Xiang Feng, Xiaobo Chen, De Chen, Chaohe Yang

“…By combining sacrificial CO adsorption per Pt atom, Density Functional Theory calculations, and CO chemisorption measurements, we establish a direct correlation between the monolayer Pt nanocluster size and the number of interfacial perimeters on Pt/α-MoC1-x catalysts. …”
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High-performance solid-state proton gating membranes based on two-dimensional hydrogen-bonded organic framework composites by Dandan Lei, Yixiang Wang, Qixiang Zhang, Shuqi Wang, Lei Jiang, Zhen Zhang

“…Here, we demonstrate solid-state hydrogen-bonded organic frameworks-based membranes to achieve high-performance ambient humidity-controlled proton gating, accomplished by switching the proton transport pathway instead of relying on conventional ion blockage/activation effects. Density functional theory calculations reveal that the reversible formation and disruption of humidity-induced water bridges within the frameworks facilitates the switching of proton transport mode from the adsorption site hopping to the Grotthuss mechanism. …”
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Charge doping into spin minority states mediates doubling of T C in ferromagnetic CrGeTe3 by Liam Trzaska, Lei Qiao, Matthew D. Watson, Monica Ciomaga Hatnean, Igor Marković, Edgar Abarca Morales, Tommaso Antonelli, Cephise Cacho, Geetha Balakrishnan, Wei Ren, Silvia Picozzi, Phil D. C. King

“…Together with density functional theory calculations and Monte Carlo simulations, we show that, surprisingly, the increased T C is mediated by the population of spin-minority Cr t 2g states, forming a half-metallic 2D electron gas. …”
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The Decomposition Pathways of C₄F₇N/CO₂ Mixtures in the Presence of Organic Insulator Vapors by Sijie Liu, Xiaolong Li, Wen Wang, Zhenxin Geng, Ying Lin

“…The decomposition mechanism of C4F7N/CO2 mixture in PTFE vapor environment was investigated by using density functional theory (DFT) for quantum chemical calculation. …”
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Spectroscopic (FT-IR and FT-Raman) and quantum chemical study on monomer and dimer of benznidazole from DFT and molecular docking approaches by Tirth Raj Paneru, Manoj Kumar Chaudhary, Poonam Tandon, Bhawani Datt Joshi, Beatriz Pinheiro Bezerra, Alejandro Pedro Ayala

“…This work presents the quantum chemical calculations of the monomer and dimer of benznidazole using density functional theory (DFT) at the B3LYP/6−311++G(d,2p) level of theory. …”
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Engineering the Mechanics and Thermodynamics of Ti₃AlC₂, Hf₃AlC₂, Hf₃GaC₂, (ZrHf)₃AlC₂, and... by Adel Bandar Alruqi

“…This study investigated Ti₃AlC₂ alloyed with nitrogen, gallium, hafnium, and zirconium with the aim of achieving better mechanical and thermal performances. Density functional theory within Quantum Espresso module was used in the computations. …”
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Terahertz Absorption Spectroscopy of Benzamide, Acrylamide, Caprolactam, Salicylamide, and Sulfanilamide in the Solid State by Ye Jiang, Fengshan Zhou, Xiaodong Wen, Limin Yang, Guozhong Zhao, He Wang, Haiyan Wang, Yanjun Zhai, Jinguang Wu, Kexin Liu, Jia’er Chen

“…Terahertz (THz) absorption spectra of the similarly structured molecules with amide groups including benzamide, acrylamide, caprolactam, salicylamide, and sulfanilamide in the solid phase at room temperature and 7.8 K for salicylamide are reported and compared to infrared vibrational spectral calculations using density functional theory. The results of THz absorption spectra show that the molecules have characteristic bands in the region of 0.2–2.6 THz (~7–87 cm−1). …”
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Zinc oxide seed priming enhances drought tolerance in wheat seedlings by improving antioxidant activity and osmoprotection by Rasha M. El-Shazoly, A. A. Othman, Muhammad Saqlain Zaheer, Ahmed F. Al-Hossainy, Dalia A. Abdel-Wahab

“…Experimental and computational methods (time-dependent density functional theory (TD-DFT)) were employed to perform IR and XRD analyses of the isolated molecules of the ZnO NPs/Iso. …”
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A new potential of sodium anthraquinone-2-sulfonate as a corrosion inhibitor for carbon steel in 0.5 M H2SO4 by Nikolay Akatyev, Roza Kenzhegalieva, Meruyet Khapiyeva, Gauhar Uzakbay, Aruzhan Talapova, Ruben Vardanyan

“…Weight loss measurements, electrochemical tests, and metal surface analysis were carried out in this study to evaluate the adsorption behavior of the compound and its influence on the corrosion rate of carbon steel in 0.5 mol dm-3 H2SO4 solution. Density functional theory DFT/B3LYP/6-311+G(d,p) and molecular dynamic simulation (MD) were applied for theoretical studies to evaluate the inhibiting effect and understand the mechanism of interaction of inhibitor molecules with Fe (110) surface. …”
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Engineering Magnetic Heterostructures with Synergistic Regulation of Charge‐Transfer and Spin‐Ordering for Enhanced Water Oxidation by Chongyan Hao, Yang Wu, Xiaobo Zheng, Yumeng Du, Yameng Fan, Weikong Pang, Anton Tadich, Shujun Zhang, Thomas Frauenheim, Tianyi Ma, Xiaoning Li, Zhenxiang Cheng

“…Experimental results and density functional theory calculations confirmed that the magnetic heterostructure exhibits both charge transfer and spin polarization. …”
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Research on the influence of g-C3N4 microstructure changes on the efficiency of visible light photocatalytic degradation by Hong Tu, Bihong Tian, Zhichao Zhao, Renjiang Guo, Ya Wang, Shunhong Chen, Jian Wu

“…Specifically, the degradation rate constants are 11, 4, 12, and 32 times higher, respectively, compared to bulk g-C3N4. Through density functional theory calculations and investigations of the structure-function relationship, it is confirmed that the superior catalytic activity of CN-8 lies in modifying the amino position, which alters the electron cloud distribution and promotes the efficient separation of photo-generated electron-hole pairs. …”
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Benzo[1,2-b:6,5-b’]dithiophene-4,5-diamine: A New Fluorescent Probe for the High-Sensitivity and Real-Time Visual Monitoring of Phosgene by Yingzhen Zhang, Jun Xiao, Ruiying Peng, Xueliang Feng, Haimei Mao, Kunming Liu, Zhenzhong Liu, Chunxin Ma

“…Furthermore, the sensing mechanism was rigorously validated through high-resolution mass spectrometry (HRMS) and density functional theory (DFT) calculations. As a result, this fluorescent probing system for phosgene can be effectively adapted for real-time, high-sensitivity sensing and used as a test strip for visual monitoring without the need for specific equipment, which will also provide a new strategy for the fluorescent detection of other toxic materials.…”
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Bioactive Steroids with Structural Diversity from the South China Sea Soft Coral <i>Lobophytum</i> sp. and Sponge <i>Xestospongia</i> sp. by Lin-Mao Ke, Zi-Ru Zhang, Song-Wei Li, Yan-Bo Zeng, Ming-Zhi Su, Yue-Wei Guo

“…The structures of these compounds were determined by extensive spectroscopic analysis, the time-dependent density functional theory–electronic circular dichroism (TDDFT-ECD) calculation method, and comparison with the spectral data previously reported in the literature. …”
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Design and In Silico and In Vitro Evaluations of a Novel Nicotinamide Derivative as a VEGFR-2 Inhibitor by Ibrahim H. Eissa, Muhammad Abd ElGayed Bkrah, Reda G. Yousef, Hazem Elkady, Eslam B. Elkaeed, Bshra A. Alsfouk, Ibrahim M. Ibrahim, Ahmed M. Metwaly, Dalal Z. Husein

“…Utilizing the density functional theory (DFT) calculations, the three-dimensional structure of the designed compound was determined, shedding light on its stability and reactivity. …”
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3D N-heterocyclic covalent organic frameworks for urea photosynthesis from NH3 and CO2 by Ning Li, Jiale Zhang, Xiangdong Xie, Kang Wang, Dongdong Qi, Jiang Liu, Ya-Qian Lan, Jianzhuang Jiang

“…This is further confirmed by in-situ spectroscopic characterization and density functional theory calculations. This work lays a way towards sustainable photosynthesis of urea.…”
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