Effects of Homogeneous Doping on Electron–Phonon Coupling in SrTiO₃ by Minwoo Park, Suk Bum Chung

“…This motivated us to apply density functional theory to Nb-doped STO to analyze how the phonon band structures and the electron–phonon coupling evolve with doping. …”
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Structural, elastic, electronic, magnetic and thermal properties of X3FeO4 (X = mg, ca and Sr) materials by Mohammed El Amine Monir, Abdelkarim Bendoukha Reguig, M. A. Ghebouli, K. Bouferrache, Faisal Katib Alanazi, M. Fatmi, H. Bouandas

“…Abstract This prediction evaluates the different physical characteristics of magnetic materials X3FeO4 (X = Mg, Ca and Sr) by using density functional theory (DFT). The generalized gradient approximation (GGA) approach is chosen to define the exchange and correlation potential. …”
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Structural, Electronic, Elastic, Mechanical, and Opto-Electronic Properties for ZnAg2SnS4 and ZnAg2Sn0.93Fe0.07S4 Photocatalyst Effort on Wastewater Treatment through the First Pri... by Mohammad Jahidul Islam, Md. Sabbir Hasan Sohag, Unesco Chakma, Ajoy Kumer, Md. Monsur Alam, Mohammed Nazrul Islam Khan

“…First and foremost, the geometry optimization was performed by density functional theory (DFT) of the generalized gradient approximation (GGA) with Perdew–Burke–Ernzerhof (PBE)-ballpark figured as the successful candidate for computational screening containing heavy metal complexes. …”
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2-Amino-6-methylbenzothiazole as corrosion inhibitor for low carbon steel in acidic solution: Experimental and theoretical studies by Klodian Xhanari, Muhamed Farruku, Avni Berisha, Bujar Seiti, Kledi Xhaxhiu, Efrosini Kokalari, Alketa Lame

“…Attenuated total reflectance Fourier transform infrared (ATR-FTIR) was used to confirm the adsorption of AMBT, while its influence on the morphology of the S235 steel samples was also investigated by scanning electron microscopy (SEM). Density Functional Theory (DFT) calculations, along with Monte Carlo (MC) and Molecular Dynamics (MD) simulations, were employed to investigate AMBT’s corrosion inhibition behaviour at the molecular level. …”
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The van der Waals heterostructures of blue phosphorene with GaN/GeC for high-performance thermoelectric applications by Iqtidar Ahmad, Xue-Peng Wang, Ismail Shahid, Anwar Ali, Syed Hatim Shah, En Li, Tu Lyu, Keyuan Ding, Xin Chen, Feng Rao

“…In this article, the density functional theory and Boltzmann’s transport equation are employed to investigate the thermoelectric characteristics of blue phosphorene (P)/GaN and P/GeC van der Waals heterostructures (vdWHs). …”
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Efficient iodine sequestration by chemically robust C-C bonded hyper-crosslinked porous organic polymers by Mayakannan G, Karthikkumar R, Himan Dev Singh, Debanjan Chakraborty, Shyamapada Nandi

“…X-ray photoelectron spectroscopy analysis of the I2-loaded polymers indicated the presence of molecular iodine (I2) and polyiodide (I3-/I5-) species in the polymeric frameworks. Density Functional Theory (DFT) studies revealed the interaction of the iodine with the methyl C-H and methylene C-H groups with a short contact distance of 3.4–3.5 Å Additionally, there have been favorable interactions between the π-electron clouds of the monomers such as pyrene, naphthene, and triphenylmethane with iodine/polyiodide species.…”
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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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Study on wettability of water stemming for blasting dust adjusted by surfactants and inorganic salts by Fengjie Chen, Zejun Zhou, Ying Liang, Xiaowen Liu, Xiaoguang Wang, Pu Wang, Bolei Chen, Yong Liang, Yawei Wang

“…Notably, hydrophilic blasting dust has significantly more SiO2 than hydrophobic blasting dust. The density functional theory calculation predicted the wettability of water stemming containing sucrose fatty acid ester (SE) higher than that of water stemming containing other surfactants. …”
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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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