A Computational Study on Selected Alkaloids as SARS-CoV-2 Inhibitors: PASS Prediction, Molecular Docking, ADMET Analysis, DFT, and Molecular Dynamics Simulations by Md. Golam Mortuza, Md Abul Hasan Roni, Ajoy Kumer, Suvro Biswas, Md. Abu Saleh, Shirmin Islam, Samia Sadaf, Fahmida Akther

“…Furthermore, assessments of molecular electrostatic potential surface (MEPS), density functional theory (DFT), and absorption, distribution, metabolism, excretion, and toxicity (ADMET) were performed, and a few of them appeared to have potential as candidates for oral administration. …”
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Specific detection of tartaric acid chiral isomers based on centrosymmetric terahertz metamaterial sensors by Xujun Xu, Zhen Sun, Guocui Liu, Jianjun Liu, Yong Du

“…In addition, theoretical simulations of the crystalline cells of TACIs were also calculated using the density functional theory. The terahertz absorption peak of the TACIs simulation results was obtained, and the data obtained by comparison with experimental measurements were basically the same. …”
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Sustainable Corrosion Inhibitors from Pharmaceutical Wastes: Advancing Energy-Efficient Chemistry with Green Solutions by Narasimha Raghavendra, Sharanappa Chapi, Murugendrappa M. V., Małgorzata Pawlak, Mohammad Reza Saeb

“…Experimental tests combined with theoretical Density Functional Theory (DFT) and Monte Carlo (MC) simulations revealed the corrosion inhibition potential of ESLD. …”
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Molecular Simulation of Graphene Growth Reactions at Various Temperatures Derived from Benzene in Coal Tar Aromatic Hydrocarbons by Shuhan Zhao, Zhongyang Luo, Mengxiang Fang, Qinhui Wang, Jianmeng Cen

“…Furthermore, we apply density functional theory (DFT) calculations, executed through the Vienna Ab initio Simulation Package (VASP), to assess the dehydrogenation energy associated with the adsorption of benzene on vapor-deposited copper foils. …”
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A Novel Fluorescent Chemosensor Based on Rhodamine Schiff Base: Synthesis, Photophysical, Computational and Bioimaging Application in Live Cells by Oyedoyin Aduroja, Roosevelt Shaw, Sisay Uota, Isaac Abiye, James Wachira, Fasil Abebe

“…The compound <b>RdN</b> was further studied with the help of computational methods such as the Density Functional Theory (DFT) method and time-dependent density theory (TD-DFT) calculations to study the binding interactions and properties of the molecule. …”
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Proximity-induced flipped spin state in synthetic ferrimagnetic Pt/Co/Gd heterolayers by Jeovani Brandão, Pamela C. Carvalho, Ivan P. Miranda, Thiago J. A. Mori, Fanny Béron, Anders Bergman, Helena M. Petrilli, Angela B. Klautau, Julio C. Cezar

“…The magnitude and direction of the IMM are interpreted in the framework of both X-ray magnetic circular dichroism and density functional theory. The IMM transferred by Co across the Gd paramagnetic thickness leads to a nontrivial flipped spin state (FSS) within the Gd layers, in which their magnetic moments couple antiparallel/parallel with the ferromagnetic Co near/far from the Co/Gd interface, respectively. …”
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Compatibility of Environmentally Friendly Insulating Gases CF3I and c-C4F8 with Cu Contacts by Can Ding, Zhenjiang Gao, Xing Hu, Zhao Yuan

“…In this paper, based on density functional theory, the adsorption calculation of CF3I, c-C4F8, five typical decomposition gases, and Cu (1 1 1) surface was carried out. …”
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Strain-induced specific orbital control in a Heusler alloy-based interfacial multiferroics by Jun Okabayashi, Takamasa Usami, Amran Mahfudh Yatmeidhy, Yuichi Murakami, Yu Shiratsuchi, Ryoichi Nakatani, Yoshihiro Gohda, Kohei Hamaya

“…Element-specific investigations of the orbital states by operando XMCD and the local environment via extended X-ray absorption fine structure (EXAFS) analysis show that the modulation of only the Fe sites in Co2FeSi primarily contributes to the giant ME effect. The density functional theory calculations corroborate this finding, and the growth of the high index (422) plane in Co2FeSi results in a giant ME effect. …”
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Visualizing stepwise evolution of carbon hybridization from sp 3 to sp 2 and to sp by Wei Xiong, Guang Zhang, De-Liang Bao, Jianchen Lu, Lei Gao, Yusen Li, Hui Zhang, Zilin Ruan, Zhenliang Hao, Hong-Jun Gao, Long Chen, Jinming Cai

“…Utilizing scanning probing microscopy, we distinguish three distinct carbon-carbon bond types within polymers induced by annealing at elevated temperatures. Density-functional-theory calculations unveil the pivotal role of the electron-withdrawing cyano group in activating neighboring methylene to form C(sp 3 )–C(sp 3 ) bonds, and in facilitating subsequent stepwise HCN eliminations to realize the transformation across three carbon-carbon bond types. …”
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Preparation of ZnAl layered double hydroxides supported by silica for the treatment of Cr(VI) and Cu(II) in aqueous solution by Fengrong Zhang, Luxing Liu, Cuilan Zhang, Dawei Shang, Lishun Wu

“…The adsorption capacity of Cu(II) is 158 mg·g−1 and of Cr(VI) is 176 mg·g−1, which were 3.6 and 1.8 times of ZnAl-LDHs (ZA), respectively. Density functional theory (DFT) was utilized for the analysis of intrinsic mechanism and specific pathways. …”
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Chemical Speciation of the System Cu(II)-Indomethacin in Ethanol and Water by UV-Vis Spectrophotometry by Norma Rodríguez-Laguna, Luis I. Reyes-García, Rosario Moya-Hernández, Alberto Rojas-Hernández, Rodolfo Gómez-Balderas

“…Moreover, molecular structures of the Cu(II)–Indomethacin complexes were explored by means of the molecular modeling within the frame of the density functional theory.…”
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In Silico Inhibitability of Copper Carbenes and Silylenes against Rhizoctonia solani and Magnaporthe oryzae by Nguyen Thi Thanh Hai, Thanh Q. Bui, Tran Thi Ai My, Huynh Thi Phuong Loan, Tran Thai Hoa, Phan Tu Quy, Nguyen Thi Thu Thuy, Dang Thanh Nhan, Nguyen Thi Ai Nhung

“…Quantum properties of four hypothetic copper complexes of carbenes and silylenes (Cu-NHC1, Cu-NHC2, Cu-NHSi1, and Cu-NHSi2) were examined using the density functional theory. Their inhibitability towards the targeted proteins was evaluated using molecular docking simulation. …”
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HYDROGEN DEFECTS ON THE SURFACE OF LEAD-FREE FERROELECTRIC Na\(_{0.5}\)Bi\(_{0.5}\)TiO\(_3\) MATERIALS by Tien Lam Vu, Hoang Thoan Nguyen, Huu Lam Nguyen, Ngoc Trung Nguyen, Quoc Van Duong, Duc Dung Dang

“…Hydrogen atomic chemisorption and adsorption at all possible vacancy sites on the surface of perovskite Na0.5Bi0.5TiO3 (110) were explored using calculations from density functional theory. Our calculations reveal that a pristine Na0.5Bi0.5TiO3 (110) surface can exhibit direct and indirect transitions characterized by optical bandgaps of 2.68 eV and 2.75 eV, respectively. …”
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Biological Evaluation of Platinum(II) Sulfonamido Complexes: Synthesis, Characterization, Cytotoxicity, and Biological Imaging by Charini Maladeniya, Taniya Darshani, Sameera R. Samarakoon, Frank R. Fronczek, W. M. C. Sameera, Inoka C. Perera, Theshini Perera

“…Time-dependent density functional theory calculations suggested that the excitation of L1 show quin-unit-based π⟶π∗ excitations (i.e., ligand-centered charge transfer, LC), while C1 shows the metal-ligand-to-ligand charge-transfer (MLLCT) character. …”
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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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