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. …”
Get full text

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. …”
Get full text

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. …”
Get full text

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. …”
Get full text

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. …”
Get full text

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. …”
Get full text

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. …”
Get full text

Rapid Detection of Aluminium and Iron Impurities in Lithium Carbonate Using Water-Soluble Fluorescent Probes by Hong-Mei Wu, Huai-Gang Cheng, Zi-Wen Zhu, Li Cui

“…Electrostatic potential (ESP) analysis and density functional theory calculations identified the binding sites and fluorescence recognition mechanism; theoretical calculations showed that the enhanced fluorescence emission of Probe A when detecting Al³⁺ was due to the excited intramolecular proton transfer (ESIPT) effect, whereas the fluorescence quenching of Probe B when detecting Fe³⁺ was due to the electrons turning off fluorescence when binding through the photoelectron transfer (PET) mechanism.…”
Get full text

Correlation of physicochemical properties with antioxidant activity in phenol and thiophenol analogues by R. Bernadett Vlocskó, Maxim Mastyugin, Béla Török, Marianna Török

“…Several physicochemical properties of the compounds were determined by density functional theory (DFT) calculations at the (U)B3LYP/6-311++G(d,p) level of theory for gas phase calculations and at the (U)B3LYP/6-311++G(d,p) scrf = (smd, solvent = water) level for the solvated ones. …”
Get full text

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. …”
Get full text

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. …”
Get full text

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. …”
Get full text

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. …”
Get full text

Unlocking the mechanical, thermodynamic and thermoelectric properties of NaSbS2: A DFT scheme by M.N.H. Liton, A.K.M. Farid Ul Islam, M.S.I. Sarker, M.M. Rahman, M.K.R. Khan

“…The present study focuses on the ground state mechanical, acoustic, thermodynamic and electronic transport properties of NaSbS2 polymorphs using the density functional theory (DFT) and semi-classical Boltzmann transport theory. …”
Get full text

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.…”
Get full text

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. …”
Get full text

Designer topological-single-atom catalysts with site-specific selectivity by Weibin Chen, Menghui Bao, Fanqi Meng, Bingbing Ma, Long Feng, Xuan Zhang, Zanlin Qiu, Song Gao, Ruiqin Zhong, Shibo Xi, Xiao Hai, Jiong Lu, Ruqiang Zou

“…In this work, we introduce a design principle of topological-single-atom catalysts (T-SACs) guided by density functional theory (DFT) and Ab initio molecular dynamics (AIMD) calculations, where metal single atoms are arranged in asymmetric configurations that electronic shield topologically misorients d orbitals, minimizing unwanted interactions between reactants and the support surface. …”
Get full text

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. …”
Get full text

First-principles investigation of half-metallic CaTGe2O6 (T = Mn, Fe, Co) clinopyroxenes: Potential for spintronics and optoelectronics applications by Tasmi Akter, Jahirul Islam, Kamal Hossain, Rabeya Akter Rabu

“…This study investigates the structural, mechanical, electronic, optical, and thermal characteristics of CaTGe2O6 (T = Mn, Fe, Co) using density functional theory. These structures' lattice parameters have been optimized using GGA-PBE, GGA-PBESOL, and LDA exchange-correlation functionals, where all these structures are found to be stable in monoclinic symmetry having a little variation with experimental results. …”
Get full text

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. …”
Get full text