Design of resonant cavity-enhanced InAs/GaSb superlattice LWIR photodetector by Ruixin Gong, Lianqing Zhu, Lidan Lu, Qingsong Feng, Yang Chen, Bingfeng Liu, Yuhao Chen, Yuanbo Zhang, Shiya Zhang, Zhiying Liu

“…In this work, we have conducted a theoretical investigation into the band structure and optical properties of 14/7 monolayers (ML) InAs/GaSb superlattices (SLs), employing density functional theory. Our findings indicate that the energy gap of these SLs is determined to be 0.111 eV through energy band structure analysis using the Heyd–Scuseria–Ernzerhof method. …”
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Exploring advanced nanostructures and functional materials for efficient hydrogen storage: a theoretical investigation on mechanisms, adsorption process, and future directions by Gourhari Jana, Pratim Kumar Chattaraj

“…This review article investigates advanced nanostructured materials for hydrogen storage, including metal acetylide and cyanide complexes, B,N-doped γ-graphyne nanotubes (γ-GNT), lithium-phosphide double helices, and Ni-decorated carbon-based clusters. Density Functional Theory (DFT) based computations are used to analyze binding energies, thermodynamic stability, and adsorption mechanisms. …”
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Novel Insights into Surface Energies and Enhanced Gas-Sensing Capabilities of ZnGa₂O₄(111) via Ab Initio Studies by Cheng-Lung Yu, Yan-Cheng Lin, Sheng-Yuan Jhang, Jine-Du Fu, Yi-Chen Chen, Po-Liang Liu

“…This study investigates the surface energies and work function changes in ZnGa₂O₄(111) surfaces with different atomic terminations using ab initio density functional theory. It explores the interactions of gas molecules such as NO, NO₂, and CH₃COCH₃ with Ga-terminated, O-terminated, and Ga-Zn-O-terminated surfaces. …”
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Insights into bacterial cellulose for adsorption and sustained-release mechanism of flavors by Jingyi Hu, Longfei Wang, Menglan Xiao, Weihua Chen, Meng Zhou, Yihan Hu, Yujie Zhang, Miao Lai, Aimin He, Mingqin Zhao

“…Temperature responsiveness indicated the release of citral was controlled by internal diffusion. Density functional theory (DFT) calculations indicated the interactions between BC and citral was mainly composed of van der Waals forces and hydrogen bonds. …”
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Phthalazine based hydrazone as potent radical scavenger: Synthesis, spectral characterization, single crystal X-ray diffraction, DFT studies, molecular docking, ADME, antioxidant a... by Surya Uthrapathy, Balasankar Thirunavukkarasu, Kodisundaram Paulrasu, Tanzeer Ahmad Dar, Manikandan Palrasu, Morris Princey, Krishnapriya Thangaretnam, Vinoth Murali

“…Computational studies employing density functional theory (DFT) indicated that the compounds exhibited an E-configuration about the hydrazone linkage and provided insights into the chemical reactivity and stability through FMO energies and Mulliken charge analysis. …”
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Molecular structure, UV–Visible spectra and other molecular properties of (E)-2-(2-hydroxy-5-methoxybenzylidene)hydrazinecarbothioamide and its n-methyl variant by using DFT method... by K. Srishailam, L. Ravindranath, Gaddam. Ramesh, D. Praveena, Sunil kumar V, Danikonda.Suresh Kumar, S. Muthu, G.Ramana Rao

“…Time-dependent density functional theory (TD-DFT) was employed to simulate Ultra-Violet spectra for both HMHC and HMNHC in order to substantiate experimental spectra in a solution of dimethyl formamide. …”
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Exploration of Quantum Chemistry Methods to Explain Mechanism of Mechanochemical Degradation of Typical Organic Pollutants by Xiaohui Zhang, Xiaoqian Xu, Zeya Zhang, Liang Pei, Tongshun Han

“…In this study, quantum chemical density functional theory (DFT) was employed to first analyze the impact of electron addition and subtraction on molecular chemical bonds. …”
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A new luminescent material based on bismuth(III): Synthesis, structural characterization, DFT calculations, Hirshfeld surface, thermal behavior, vibrational and optical properties by Chaima Jridi, Nour Elleuch, Jerome Lhoste, Mohamed Boujelbene

“…The optimized molecular structure and vibrational frequencies were calculated by the Density Functional Theory (DFT) method using the B3LYP level employing level employing a LANL2DZbasis set. …”
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Enhancing Graphene Oxide Production and Its Efficacy in Adsorbing Crystal Violet: An In-Depth Study of Thermodynamics, Kinetics, and DFT Analysis by Soukaina El Bourachdi, Faiçal El Ouadrhiri, Fatima Moussaoui, Ebraheem Abdu Musad Saleh, Abdelhay El Amri, Raed H. Althomali, Asmaa F. Kassem, Marwa Mostafa Moharam, Ali raza Ayub, Kakul Husain, Ismail Hassan, Amal Lahkimi

“…Thermodynamic analysis indicated spontaneous (ΔG° < 0) and exothermic (ΔH° < 0) crystal violet adsorption. Density functional theory (DFT) explored interactions between graphene oxide and crystal violet, supporting experimental findings and confirming graphene oxide’s efficacy as an adsorbent for crystal violet removal from aqueous solutions.…”
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Synthesis, DFT Calculation, and Antimicrobial Studies of Novel Zn(II), Co(II), Cu(II), and Mn(II) Heteroleptic Complexes Containing Benzoylacetone and Dithiocarbamate by Anthony C. Ekennia, Damian C. Onwudiwe, Lukman O. Olasunkanmi, Aderoju A. Osowole, Eno E. Ebenso

“…The geometry, electronic, and thermodynamic parameters of the complexes were obtained from density functional theory (DFT) calculations. The spin density distributions, relative strength of H–bonds, and thermodynamic parameters revealed that the order of stability of the metal complexes is Mn < Co < Cu > Zn. …”
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Machine learning Hubbard parameters with equivariant neural networks by Martin Uhrin, Austin Zadoks, Luca Binci, Nicola Marzari, Iurii Timrov

“…Abstract Density-functional theory with extended Hubbard functionals (DFT + U + V) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. …”
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2,4-Dichlorophenoxyacetic Acid in the Gas and Crystal Phases and Its Intercalation in Montmorillonite—An Experimental and Theoretical Study by Claro Ignacio Sainz-Díaz, Nelly L. Jorge, Jorge M. Romero, André Grand, Alfonso Hernández-Laguna

“…The molecular geometry, conformational analysis, and vibrational spectrum of 2,4-D were theoretically calculated using Density Functional Theory (DFT) methods. A new slightly more stable conformer was found, which is different to those previously reported. …”
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Corrosion inhibition effects of eco-friendly clarithromycin molecules on aluminium in hydrochloric acid solution via experimental, theoretical and optimization approach by O.D. Onukwuli, I.A. Nnanwube, F.O. Ochili, M. Omotioma, J.I. Obibuenyi

“…Results of the electrochemical impedance spectroscopy (EIS) show Nyquist plot with depressed semi-circle, with an IE of 89.23 %. The density functional theory (DFT) results reveal that expired clarithromycin is an appropriate inhibitor for aluminium corrosion in HCl solution. …”
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A Structural Model of Truncated Gaussia princeps Luciferase Elucidating the Crucial Catalytic Function of No.76 Arginine towards Coelenterazine Oxidation. by Nan Wu, Zhi-Chao Xu, Kai-Dong Du, Shen Huang, Naohiro Kobayashi, Yutaka Kuroda, Yan-Hong Bai

“…Then, we constructed a cluster model to examine the CTZ oxidation pathway in the cavity using Density Functional Theory (DFT) calculations. The result showed that the pathway consists of four elementary reactions, with the highest Gibbs energy barrier being 65.4 kJ/mol. …”
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Synthesis of Anti-Inflammatory Drugs’ Chalcone Derivatives and a Study of Their Conformational Properties Through a Combination of Nuclear Magnetic Resonance Spectroscopy and Molec... by Nikitas Georgiou, Andromachi Tzani, Kyriaki Vavougyiou, Christos Papadopoulos, Nikolaos Eleftheriadis, Primož Šket, Demeter Tzeli, Tuomas Niemi-Aro, Anastasia Detsi, Thomas Mavromoustakos

“…The structure of each chalcone was elucidated through a combination of Nuclear Magnetic Resonance (NMR) and Density Functional Theory (DFT). The substituent effect on the absorption spectrum of the two chalcone derivatives was studied. …”
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Designing multivalent NiMn-based layered nanosheets with high specific surface area and abundant active sites for solid-state hydrogen storage in magnesium hydride by Tao Zhong, Tian Xu, Liuting Zhang, Fuying Wu, Yiqun Jiang, Xuebin Yu

“…Microstructure observations and density functional theory calculations revealed that first, the hydrogen pumping effect of Mg2Ni/Mg2NiH4 promotes the adsorption and desorption of hydrogen molecules on the surface of MgH2, second, MnOx drew electrons from Mg2Ni, producing a new Density of State structure with a lower d-bond center. …”
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Evaluation of porphyrin molecules as effective corrosion inhibitors for copper alloy in sulfuric acid using both experimental and computational approaches by Metwally Abdallah, Majda Alfakeer, Rasha N Felaly, Abdulaziz M. Almohyawi, Jabir H. Al-Fahemi, Salih S. Al-Juaid, Doaa F. Seyam, Elsayed M. Mabrouk, Kamal A. Soliman

“…Some chemical, electrochemical measurements, density functional theory and Monte Carlo simulations were utilized to study the adsorption behaviour and corrosion inhibition efficiency of m-TMPP and p-TMPP on the Cu (111) surface in acidic media. …”
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A Novel and Highly Regioselective Synthesis of New Carbamoylcarboxylic Acids from Dianhydrides by Adrián Ochoa-Terán, Jesús Estrada-Manjarrez, Marisela Martínez-Quiroz, Marco A. Landey-Álvarez, Eleazar Alcántar Zavala, Georgina Pina-Luis, Hisila Santacruz Ortega, Luis Enrique Gómez-Pineda, José-Zeferino Ramírez, Daniel Chávez, Julio Montes Ávila, Victoria Labastida-Galván, Mario Ordoñez

“…The chemo- and regioselectivity of products derived from dianhydrides were determined by NMR spectroscopy and confirmed by density functional theory (DFT). All products were characterized by NMR, FTIR, and MS.…”
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Antioxidant Properties of Lapachol and Its Derivatives and Their Ability to Chelate Iron (II) Cation: DFT and QTAIM Studies by Djafarou Ngouh Pajoudoro, Daniel Lissouck, Baruch Ateba Amana, Joseph Zobo Mfomo, A. E. B. Abdallah, Alfred Aristide Flavien Toze, Désiré Bikele Mama

“…The elucidation of the complexation of lapachol and its derivatives to Fe2+ cation has been done using the density functional theory (DFT). This complexation has been limited to bidentate and tridentate to Fe2+ cation. …”
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CADD based designing and biological evaluation of novel triazole based thiazolidinedione coumarin hybrids as antidiabetic agent by Anchal Sharma, Anmol Narang, Nitish Kumar, Rupali Rana, Megha, Pooja, Muskan Dhir, Harmandeep Kaur Gulati, Jyoti, Aanchal Khanna, Jatinder Vir Singh, Sukhraj Kaur, Preet Mohinder Singh Bedi

“…Additionally, density functional theory (DFT) analyses were performed to assess the stability and reactivity of potential diabetes mellitus drug candidates. …”
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