The Indigo Molecule Revisited Again: Assessment of the Minnesota Family of Density Functionals for the Prediction of Its Maximum Absorption Wavelengths in Various Solvents by Francisco Cervantes-Navarro, Daniel Glossman-Mitnik

“…The Minnesota family of density functionals (M05, M05-2X, M06, M06L, M06-2X, and M06-HF) were evaluated for the calculation of the UV-Vis spectra of the indigo molecule in solvents of different polarities using time-dependent density functional theory (TD-DFT) and the polarized continuum model (PCM). …”
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DFT and TD-DFT Study of Structure and Properties of Semiconductive Hybrid Networks Formed by Bismuth Halides and Different Polycyclic Aromatic Ligands by Y. Belhocine, M. Bencharif

“…The structure and spectroscopic properties of polycyclic aromatic ligands of 2,3,6,7,10,11-hexakis (alkylthio) triphenylene (alkyl: methyl, ethyl, and isopropyl; corresponding to the abbreviations of the molecules: HMTT, HETT and HiPTT) were studied using density functional theory (DFT) and time dependent density functional theory (TD-DFT) methods with triple-zeta valence polarization (TZVP) basis set. …”
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Optical Absorption and Electron Injection of 4-(Cyanomethyl)benzoic Acid Based Dyes: A DFT Study by Yuehua Zhang, Penghui Ren, Yuanzuo Li, Runzhou Su, Meiyu Zhao

“…Density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations were carried out to study the ground state geometries, electronic structures, and absorption spectra of 4-(cyanomethyl)benzoic acid based dyes (AG1 and AG2) used for dye-sensitized solar cells (DSSCs). …”
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Sub-bandgap charge harvesting and energy up-conversion in metal halide perovskites: ab initio quantum dynamics by Bipeng Wang, Weibin Chu, Yifan Wu, Wissam A. Saidi, Oleg V. Prezhdo

“…By combining ab initio time-dependent density functional theory, nonadiabatic molecular dynamics and machine learning, we advance quantum dynamics simulation to nanosecond timescale and demonstrate that large fluctuations of MHP defect energy levels extend light absorption to longer wavelengths and enable trapped charges to escape into bands. …”
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Computational Chemistry Study of pH-Responsive Fluorescent Probes and Development of Supporting Software by Ximeng Zhu, Yongchun Wei, Xiaogang Liu

“…Using time-dependent density functional theory (TDDFT), we successfully predicted the fluorescence emission wavelengths of BBP under various protonation states, achieving an average deviation of 6.0% from experimental excitation energies. …”
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Quinoline-Based Materials: Spectroscopic Investigations as well as DFT and TD-DFT Calculations by Mahmoud A. S. Sakr, Samy A. El-Daly, El-Zeiny M. Ebeid, Sadeq M. Al-Hazmy, Mohammed Hassan

“…Additionally, the time-dependent density functional theory (TD-DFT) was applied for the comparison of some sensible results with the theoretical ones. …”
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Femtosecond laser induced ultrafast interface dynamics between single layer graphene and quartz substrate: A theoretical study by Runping Zhao, Xia Wang, Lei Wang

“…In this work, a real-time time-dependent density functional theory (rt-TDDFT) method was adopted to study the femtosecond laser induced ultrafast structure evolution and the underlying dynamics mechanism of the interface between a single layer graphene and a Si-terminated quartz substrate. …”
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Photoinduced hidden monoclinic metallic phase of VO2 driven by local nucleation by Feng-Wu Guo, Wen-Hao Liu, Zhi Wang, Shu-Shen Li, Lin-Wang Wang, Jun-Wei Luo

“…Here we employ the real-time time-dependent density functional theory to track the dynamic evolution of atomic and electronic structures in photoexcited VO2, revealing the emergence of a long-lived monoclinic metal phase under low electronic excitation. …”
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Theoretical Study on the Photoelectric Properties of a Class of Copolymers Based on Benzodithiophene for Solar Cells by Xiao-Hua Xie, Xin-Wei Zhao, Ming Li

“…Moreover, both time-dependent density functional theory and a set of multidimensional visualization techniques are used to characterize the exciton dissociation ability in the PCBM: PBDTTBT interface. …”
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Unconventional nonlinear Hall effects in twisted multilayer 2D materials by Mahmut Sait Okyay, Min Choi, Qiang Xu, Adrián Perez Diéguez, Mauro Del Ben, Khaled Z. Ibrahim, Bryan M. Wong

“…By combining large-scale Real-Time Time-Dependent Density Functional Theory (RT-TDDFT) simulations with model Hamiltonian analyses, we demonstrate a remarkable second-harmonic transverse response in hexagonal boron nitride four-layers, even in cases where the total Berry curvature cancels out. …”
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Cyanidin-Based Novel Organic Sensitizer for Efficient Dye-Sensitized Solar Cells: DFT/TDDFT Study by Kalpana Galappaththi, Andery Lim, Piyasiri Ekanayake, Mohammad Iskandar Petra

“…The molecular geometries, electronic structures, absorption spectra, and electron injections of the newly designed organic sensitizer were investigated in this work through density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations using the Gaussian’09W software package. …”
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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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A Study of the Electronic Absorption and Emission Spectra of DBDMA Dye: Solvent Effect, Energy Transfer, and Fluorescence Quenching by Sadeq M. Al-Hazmy, Jameelah Al-Harby, Mohammed Hassan, Sabri Messaoudi, Ibrahim A. Alhagri, Ahmed N. Alhakimi

“…Geometries of ground and excited states were optimized using the density functional theory (DFT) and the time-dependent density functional theory (TD-DFT), respectively. Upon using the TD-DFT method, the UV-Vis absorption and emission spectra of the DBDMA molecule in different solvents were illustrated. …”
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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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Probing DCV5T-Me for Organic Photovoltaics: A Comprehensive DFT and NEGF Study by Souraya Goumri-Said, Rachida Rahmani, Abdelkader Chouaih, Mohammed Benali Kanoun

“…Electronic structure calculations reveal a HOMO-LUMO energy gap of ∼1.89 eV, aligning with strong absorption in the visible and near-infrared regions, with a maximum absorption wavelength around 650 nm. Time-dependent density functional theory (TD-DFT) confirms significant intramolecular charge transfer excitations, characterized by high oscillator strengths and transition dipole moments. …”
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Absorption spectra of Nitrazine Yellow indicator. Experimental data and quantum chemical evaluations by Inna Khristenko, Volodymyr Ivanov

“…Quantum chemical modeling of electronically excited states is performed within the framework of time-dependent density functional theory (TD-DFT). A variety of approaches and basis sets are explored, particularly focusing on the B3LYP and CAM-B3LYP functionals. …”
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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

“…Structural data of N(SO2quin)dpa (L1), N(SO2azobenz)dpa (L2) and PtCl2(N(SO2quin)dpa) confirmed the formation of the desired compounds. 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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Zinc oxide seed priming enhances drought tolerance in wheat seedlings by improving antioxidant activity and osmoprotection by Rasha M. El-Shazoly, A. A. Othman, Muhammad Saqlain Zaheer, Ahmed F. Al-Hossainy, Dalia A. Abdel-Wahab

“…Experimental and computational methods (time-dependent density functional theory (TD-DFT)) were employed to perform IR and XRD analyses of the isolated molecules of the ZnO NPs/Iso. …”
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Bioactive Steroids with Structural Diversity from the South China Sea Soft Coral <i>Lobophytum</i> sp. and Sponge <i>Xestospongia</i> sp. by Lin-Mao Ke, Zi-Ru Zhang, Song-Wei Li, Yan-Bo Zeng, Ming-Zhi Su, Yue-Wei Guo

“…The structures of these compounds were determined by extensive spectroscopic analysis, the time-dependent density functional theory–electronic circular dichroism (TDDFT-ECD) calculation method, and comparison with the spectral data previously reported in the literature. …”
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Understanding the synergistic interaction between a 1,3,4-thiadiazole derivative and amphotericin B using spectroscopic and theoretical studies by Lidia Ślusarczyk, Klaudia Rząd, Grzegorz Niedzielski, Mikołaj Gurba, Jose Chavez, Luca Ceresa, Joe Kimball, Ignacy Gryczyński, Zygmunt Gryczyński, Mariusz Gagoś, James Hooper, Arkadiusz Matwijczuk

“…Analyses based on the density functional tight-binding and time-dependent density functional theory confirmed that molecular interactions between “small” molecules and AmB lead to a significant increase in the clinical efficacy of the antibiotic.…”
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