Theoretical Study of Copper Complexes: Molecular Structure, Properties, and Its Application to Solar Cells by Jesus Baldenebro-Lopez, Norma Flores-Holguin, Jose Castorena-Gonzalez, Jorge Almaral-Sanchez, Daniel Glossman-Mitnik

“…We present a theoretical investigation of copper complexes with potential applications as sensitizers for solar cells. The density functional theory (DFT) and time-dependent DFT were utilized, using the M06 hybrid meta-GGA functional with the LANL2DZ (D95V on first row) and DZVP basis sets. …”
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Photocatalytical Properties and Theoretical Analysis of N, Cd-Codoped TiO2 Synthesized by Thermal Decomposition Method by Hongtao Gao, Bing Lu, Fangfang Liu, Yuanyuan Liu, Xian Zhao

“…The effect of the incorporation of N and Cd on electronic structure and optical properties of TiO2 was studied by first-principle calculations on the basis of density functional theory (DFT). The impurity states, introduced by N 2p or Cd 5d, lied between the valence band and the conduction band. …”
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Probing and manipulating the Mexican hat-shaped valence band of In2Se3 by James Felton, Jordan Harknett, Joe Page, Zhuo Yang, Nada Alghofaili, James N. O’Shea, Laurence Eaves, Yoshimitsu Kohama, Mark T. Greenaway, Amalia Patanè

“…Its form changes following an irreversible structural phase transition of α-In2Se3 into β-In2Se3 via a thermal annealing in ultra-high vacuum. Density functional theory supports the experiments and reveals the critical contribution of spin orbit coupling to the form of the valence band. …”
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Real-Time and In Situ Evaluation of Phycocyanin Concentration in Spirulina platensis Cultivation System by Using Portable Raman Spectroscopy by Yong He, Xiaoxi Liu, Hui Fang, Jinnuo Zhang, Xuping Feng

“…We obtained three Raman characteristic peaks of phycocyanin through density functional theory combined with home-built Raman spectrometer, which were 1272, 1337, and 1432cm−1. …”
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Potential Functions and Thermodynamic Properties of UC, UN, and UH by Shuang-Ling Tang, Yu Wang, Qi-Ying Xia, Xue-Hai Ju

“…Potential energy surface scanning for UC, UN, and UH was performed by configuration interaction (CI), coupled cluster singles and doubles (CCSD) excitation, quadratic configuration interaction (QCISD (T)), and density functional theory PBE1 (DFT-PBE1) methods in coupling with the ECP80MWB_AVQZ + 2f basis set for uranium and 6 − 311 + G∗ for carbon, hydrogen, and nitrogen. …”
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Molecular study and analysis of organic compounds for high-performance solar cell applications by El Mhamedi Imane, El Malki Zakaria

“…In this study, we used time-dependent density functional theory DFT/TD-DFT methods in its B3LYP/6-311G(d,p) formalism to model and analyze various properties of conjugated organic compounds. …”
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Bioactive sorbicillinoid derivatives from an endophytic fungus Trichoderma citrinoviride by Yan-Ping Xia, Yan Xie, Li Rao, Guo-Ping Yin

“…Their structures were elucidated through extensive analyses of spectroscopic data, computer-assisted structure elucidation (ACD/Structure Elucidator), density functional theory (DFT) calculations of the nuclear magnetic resonance (NMR) spectra, and electronic circular dichroism (ECD). …”
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Spectroscopic Investigations and DFT Calculations on 3-(Diacetylamino)-2-ethyl-3H-quinazolin-4-one by Yusuf Sert, Fatih Ucun, Gamal A. El-Hiti, Keith Smith, Amany S. Hegazy

“…Both the theoretical vibrational frequencies and the optimized geometric parameters such as bond lengths and bond angles have for the first time been calculated using density functional theory (DFT/B3LYP and DFT/M06-2X) quantum chemical methods with the 6-311++G(d,p) basis set using Gaussian 03 software. …”
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Spectroscopic, DFT, anti-bacterial, and in-silico investigations of novel semicarbazone and thiosemicarbazone synthesised from asymmetrical chalcones by Nikita Sharma, Har Lal Singh

“…Later, computational tools were utilised for evaluating pharmacological attributes such as bioavailability score, Lipinski rule, absorption, distribution, metabolism, excretion and toxicity. Also, density functional theory (DFT) was used to compute quantum computations such as HOMO, LUMO, and chemical descriptors. …”
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Improving photovoltaic performance through doped graphene heterostructure modules by Mansi Rana, Preetika Sharma

“…This structure is then studied for its electronic properties such as band structure (BS), density of states (DOS), projected density of states (PDOS) and geometrical stability using density functional theory (DFT) implemented in Quantum ATK (Synopsis) (P-2019.03-SP). …”
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Transient pulsed discharge preparation of graphene aerogel supports asymmetric Cu cluster catalysts promote CO2 electroreduction by Kaiyuan Liu, Hao Shen, Zhiyi Sun, Qiang Zhou, Guoqiang Liu, Zhongti Sun, Wenxing Chen, Xin Gao, Pengwan Chen

“…We elucidate the key reaction intermediates and mechanisms on Cu4O-Cu/C2O1 moieties through in situ testing and density functional theory calculations. This study provides an innovative approach to balancing activity and stability in asymmetric-structure catalysts for energy conversion.…”
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Boosting the synthesis of 3-acetamido-5-acetylfuran from N-acetyl-D-glucosamine: understanding the significant role of homogeneous Cl - by Delong Yang, Jinhang Dai, Ziting Du, Qingya Cao, Gang Chen, Ting Qi, Weilu Wang, Fukun Li

“…Experiment results and density functional theory (DFT) calculations revealed that homogeneous Cl− was vital for 3A5AF formation. …”
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Theoretical Evidence for the Distance-Dependent Photoinduced Electron Transfer of Porphyrin-Oligothiophene-Fullerene Triads by Shan Zhang, Yuanzuo Li, Jing Liu, Meiyu Zhao, Yueyi Han, Yong Ding, Peng Song, Fengcai Ma

“…The ground and excited state properties of nT-C60 dyads and Por-nT-C60 triads (n=4, 8, and 12) have been theoretically investigated by using the time-dependent density functional theory together with a set of extensive multidimensional visualization techniques. …”
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Comprehensive Assessment of Biomolecular Interactions of Morpholine-Based Mixed Ligand Cu(II) and Zn(II) Complexes of 2,2′-Bipyridine as Potential Anticancer and SARS-CoV-2 Agents:... by Karunganathan Sakthikumar, Rui Werner Maçedo Krause, Bienfait Kabuyaya Isamura

“…The binding constant results of BSA by electronic absorption and fluorometric titration demonstrate that complex (1a) exhibits the highest binding effectiveness among others, which means that all compounds could interact with BSA through a static approach, additionally supported by FRET measurements. Density FunctionalTheory (DFT) and molecular docking calculations were relied on to unveil the electronic structure, reactivity, and interacting capability of all substances with DNA, BSA, and SARS-CoV-2 main protease (Mpro). …”
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Evaluation of the optical, structural, morphological and electronic properties of Rb3Bi2I9 Perovskites films prepared by Sequential Evaporation by G. Gordillo, O.G. Torres, C.A. Celis, M. Reinoso, J I Clavijo

“…The influence of post-deposition annealing in a high-pressure N2 atmosphere on the structural, optical, morphological, and electronic properties of the resulting films was studied experimentally using X-ray diffraction (XRD), optical spectrophotometry, scanning electron microscopy (SEM), and computationally via Density Functional Theory (DFT) calculations. The results revealed that post deposition annealing significantly improves both the morphology and degradation processes of Rb3Bi2I9 films, when they are exposed to environmental conditions for long periods of time.…”
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First-Principles Calculation of Conductivity of Ce-C Codoped SnO2 Contacts by Can Ding, Zhenjiang Gao, Xing Hu, Zhao Yuan

“…This research is based on the first-principles analysis method of density functional theory. The article calculated the lattice constant, enthalpy change, energy band, electronic density of state, charge density distribution, population, and conductivity of Ce, C single-doped, and Ce-C codoped SnO2 systems. …”
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Defect modeling in semiconductors: the role of first principles simulations and machine learning by Md Habibur Rahman, Arun Mannodi-Kanakkithodi

“…Here, we provide a comprehensive overview of the current state of research on point defects in semiconductors, focusing on the application of density functional theory (DFT) and machine learning (ML) in accelerating the prediction and understanding of defect properties. …”
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Electrochemical Corrosion Performance of N80 steel in Acidized 10% HCl medium using 4-methyl-1-Phenyl-3-(p-tolyldiazenyl) −2,3-dihydro-1H-pyrrol-2-ol by Reham H. Wahba, Adel Z. El-Sonbati, Mostafa A. Diab, Esam A. Gomaa, Marwa N. El-Nahass, Y.M. Abdallah

“…Additionally, Monte Carlo (MC) simulations and density functional theory (DFT) were utilized to establish a link between the protective capacity and the molecular structure of the inhibitor. …”
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A Phenyl-Modified Aggregation-Induced Phosphorescent Emission-Active Cationic Ru(II) Complex for Detecting Picric Acid in Aqueous Media by Ruimin Chen, Qinglong Zhang, Liyan Zhang, Chun Liu

“…The UV-vis absorption spectra and luminescence lifetime of <b>Ru1</b> show an obvious change after the addition of PA into the <b>Ru1</b> samples, indicating that the quenching process is a combination of dynamic and static quenching. The density functional theory calculations indicate that the mechanism for the detection of PA is photo-induced electron transfer.…”
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First Principles Study of Electronic, Vibrational, Elastic, and Thermodynamic Properties of Sc‐X (X = P, S, Se) Compounds by S. K. Yadav, S. Dahal, R. Khadka, B. Guragain, P. Pokharel, P. Oli, D. Adhikari

“…In this regard, the mixing properties of the compounds were investigated on the basis of density functional theory using Quantum ESSPRESSO codes. The obtained results of structural stability, electronic and mechanical properties of the work were found to be consistent with the available literature data which validates the present computational approach. …”
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