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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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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Synthesis, antibacterial evaluation and in silico studies of novel 2-(benzo[d]thiazol-2-yl)-N-arylacetamides and their derivatives as potential DHFR inhibitors by Nadia Hanafy Metwally, Galal Hamza Elgemeie, Aya Ragab Abdelrazek, Salwa Magdy Eldaly

“…The structure of coumarin 8 was confirmed by density functional theory (DFT) calculations using basis set B3LYP/6-311 G +  + (d,p) to obtain the suitable geometrical structure with molecular orbitals` energies revealing its planar structure and its agreement with experimental data. …”
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Lipophilicity Assessment of Ruthenium(II)-Arene Complexes by the Means of Reversed-Phase Thin-Layer Chromatography and DFT Calculations by Khalil Salem A. M. Shweshein, Filip Andrić, Aleksandra Radoičić, Matija Zlatar, Maja Gruden-Pavlović, Živoslav Tešić, Dušanka Milojković-Opsenica

“…In addition, ab initio density functional theory (DFT) computational approach was employed to calculate logKOW values from the differences in Gibbs’ free solvation energies of the solute transfer from n-octanol to water. …”
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Structural, Elastic, and Electronic Properties of Antiperovskite Chromium-Based Carbides ACCr3 (A = Al and Ga) by D. F. Shao, W. J. Lu, S. Lin, P. Tong, Y. P. Sun

“…We theoretically investigated antiperovskite chromium-based carbides ACCr3 through the first-principles calculation based on density functional theory (DFT). The structure optimization shows that the lattice parameter of ACCr3 is basically proportional to the radius of A-site elements. …”
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Optical properties of 2D GeTe under strain: A DFT study by O. Ruiz-Cigarrillo, G. Flores-Rangel, U. Zavala-Moran, J. Puebla, R. E. Balderas-Navarro, B. Mizaikoff

“…Monolayer germanium telluride (GeTe) exhibits tunable electronic and optical properties, making it promising for device applications. Using Density Functional Theory (DFT), we investigate the impact of uniaxial strain, ϵ, on its band structure and dielectric function (DF), ε̃. …”
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Incorporating edge convolution and correlative self-attention into graph neural network for material properties prediction by Zexi Yang, Qi Yu, Yapeng Zhan, Jiying Liu

“…Traditional methods based on either trial-and-error experiments or large-scale density functional theory calculations are known to possess various limitations. …”
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Strong toxic gas detection on penta-BCP monolayers: Insights from DFT calculations by Thanasee Thanasarnsurapong, Suchanuch Sringamprom, Pakpoom Reunchan, Weekit Sirisaksoontorn, Sirichok Jungthawan, Piyanooch Nedkun, Jariyanee Prasongkit, Adisak Boonchun

“…This study examines the potential of penta-BCP monolayer as a high-performance toxic gas sensor utilizing the robust framework of density functional theory (DFT). Penta-BCP exhibits strong and selective interactions with specific toxic gas molecules, including CO, NO, and NO2. …”
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Copper Adsorption Using Hydroxyapatite Derived from Bovine Bone by Lingchang Kong, Xin Liu, Guocheng Lv, Tianming Liu, Peijun Zhang, Yuxin Li, Bin Chen, Libing Liao

“…Furthermore, systematic analyses demonstrated that surface adsorption was responsible for the copper removal by hydroxyapatite based on experimental analysis and density functional theory (DFT) calculations. This work provides an alternative strategy as filling material for in situ remediation of copper-contaminated groundwater and enriches relevant theoretical references.…”
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Optical and electronic properties of hybrid organic-inorganic perovskite type [NH3-(CH2)3-COOH]2HgCl4 by Ouaaka El Mustafa, Khechoubi El Mostafa

“…The electronic properties total and partial densities of states (TDOS, PDOS), and band structure are calculated using density functional theory (DFT). The experimental and theoretical (DFT) band gap values are compared.…”
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Phase stability, microstructure and thermodynamic properties of NbMoZrTiV lightweight high-entropy refractory alloy by Wenjie Chen, Xinmei Li

“…In this paper, the effects of pressure and temperature on the stability and thermodynamic properties of the NbMoZrTiV LRHEA phase have been investigated using first-principles calculations of density functional theory calculations. Its microstructure and mechanical properties after annealing at different temperatures (600 °C, 800 °C and 1000 °C) have also been studied. …”
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Laser-induced coherent spin change due to spin-orbit coupling by In Cheol Yu, Jung Hyun Oh, Je-Ho Shim, Kab-Jin Kim, Byong-Guk Park, Dong-Hyun Kim, Kyoung-Whan Kim, Hyun-Woo Lee, Kyung-Jin Lee, Fabian Rotermund

“…By combining time-resolved MOKE measurements with density functional theory calculations, we demonstrate that a transient MOKE peak during laser pulse includes coherent spin excitation. …”
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Effects of nitrogen vacancy sites of oxynitride support on the catalytic activity for ammonia decomposition by Kazuki Miyashita, Kiya Ogasawara, Masayoshi Miyazaki, Hitoshi Abe, Yasuhiro Niwa, Hideki Kato, Hideo Hosono, Masaaki Kitano

“…Furthermore, NH3 temperature-programmed surface reactions and density functional theory (DFT) calculations revealed that NH3 molecules are preferentially adsorbed on the nitrogen vacancy sites on the support surface rather than on the Ni surface. …”
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Defect-assisted reversible phase transition in mono- and few-layer ReS2 by George Zograf, Andrew B. Yankovich, Betül Küçüköz, Abhay V. Agrawal, Alexander Yu. Polyakov, Joachim Ciers, Fredrik Eriksson, Åsa Haglund, Paul Erhart, Tomasz J. Antosiewicz, Eva Olsson, Timur O. Shegai

“…Our observations, based on transmission electron microscopy, nonlinear spectroscopy, and density functional theory, reveal a transition from the ground $${\rm{T}}^{\prime\prime}$$ T ″ (double-distorted T) to the metastable $${\rm{H}}^{\prime}$$ H ′ (distorted H) phase under femtosecond laser irradiation or influence of highly-energetic electrons. …”
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Molecular Structure and Electronic Properties of Porphyrin-Thiophene-Perylene Using Quantum Chemical Calculation by Tatiya Chokbunpiam, Patchanita Thamyongkit, Oraphan Saengsawang, Supot Hannongbua

“…The results from the method validation revealed that using the density functional theory approach at B3LYP/6–31G(d) data set was the optimal one, considering the accuracy attained and maintaining the computer time required within tractable limits. …”
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Efficient ZrO(NO3)2.2H2O Catalyzed Synthesis of 1H-Indazolo[1,2-b] phthalazine-1,6,11(13H)-triones and Electronic Properties Analyses, Vibrational Frequencies, NMR Chemical Shift A... by Forozan Piryaei, Nahid Shajari, Hooriye Yahyaei

“…Quantum theoretical calculations for three structures of compounds (5a, 5b, and 5c) were performed using the Hartree–Fock (HF) and density functional theory (DFT). From the optimized structure, geometric parameters were obtained and experimental measurements were compared with the calculated data. …”
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RS, S (+) - and R (−)-ibuprofen cocrystal polymorphs: Vibrational spectra, XRD measurement and DFT calculation studies by Yaqi Jing, Qiuhui Zhao, Jiale Zhang, Jiadan Xue, Jianjun Liu, Jianyuan Qin, Zhi Hong, Yong Du

“…In addition, in order to verify the successful preparation of them, we used density functional theory (DFT) to optimize and simulate the theoretical structures of the RS-IBU: NIC cocrystal polymorphs, and compared the simulated results with the experimental results. …”
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