A novel imatinib analogue inhibitor of chronic myeloid leukaemia: design, synthesis and characterization—explanation of its folded conformation by Rodolfo Moreno-Fuquen, Juan F. Avellaneda-Tamayo, Kevin Arango-Daraviña, Javier Ellena, Alan R. Kennedy

Subjects: “…density functional theory…”
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CWPO mechanism for toxic dye degradation in the presence of Cu@FbHAp catalyst: DFT study, performance analysis, response surface methodology, regeneration, and cost estimation by Youssef Miyah, Mohammed Benjelloun, Fatiha Mejbar, Salma Ssouni, Mohamed El-Habacha, Soulaiman Iaich, Noureddine El Messaoudi, Marouane Zerrouq, Mohammed Souilah, Anissa Lahrichi, Farid Zerrouq

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Machine learning configuration-dependent friction tensors in Langevin heatbaths by Matthias Sachs, Wojciech G Stark, Reinhard J Maurer, Christoph Ortner

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The structure–activity relationship and computational studies of 1,3-thiazole derivatives as cholinesterase inhibitors with anti-inflammatory activity by Modrić, Marina, Božičević, Marin, Odak, Ilijana, Talić, Stanislava, Barić, Danijela, Mlakić, Milena, Raspudić, Anamarija, Škorić, Irena

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The impact of ion beams and thermal annealing on the structure and electrophysical properties of individual multi-walled carbon nanotubes and their ensembles by E. V. Knyazev, K. E. Ivlev, V. E. Kan

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Understanding Dioxygen Activation in the Fe(III)-Promoted Oxidative Dehydrogenation of Amines: A Computational Study by Ricardo D. Páez-López, Miguel Á. Gómez-Soto, Héctor F. Cortés-Hernández, Alejandro Solano-Peralta, Miguel Castro, Peter M. H. Kroneck, Martha E. Sosa-Torres

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Anisotropic Elasticity, Spin–Orbit Coupling, and Topological Properties of ZrTe₂ and NiTe₂: A Comparative Study for Spintronic and Nanoscale Applications by Yasaman Fazeli, Zahra Nourbakhsh, Shahram Yalameha, Daryoosh Vashaee

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Expanding the frontiers of electrocatalysis: advanced theoretical methods for water splitting by Seong Chan Cho, Jun Ho Seok, Hung Ngo Manh, Jae Hun Seol, Chi Ho Lee, Sang Uck Lee

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Sulfur-vulcanized CoFe2O4 with high-efficiency photo-to-thermal conversion for enhanced CO2 reduction and mechanistic insights into selectivity by Xiaoke Chen, Ming Cai, Pengwei Huo, Yan Yan, Yue Zhang, Pengxin Li, Zhi Zhu

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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

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Effect of microstructure and neutron irradiation defects on deuterium retention in SiC by Alex Leide, Weicheng Zhong, Isabel Fernandez-Victorio, Isabel Fernandez-Victorio, Duc Nguyen-Manh, Duc Nguyen-Manh, Takaaki Koyanagi

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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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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

“…The absorption and emission spectra of studied compounds were measured within the laboratory, whereas the quantum calculations were performed utilizing the density functional theory (DFT) calculations. 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 recent years, density functional theory (DFT) has been used to investigate the graphene–SiO2 interaction in ground states. …”
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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

“…The structural, electronic, and optical properties of PBDTTBT are comprehensively studied by density functional theory to rationalize the experimentally observed properties. …”
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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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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. …”
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Structure of Hybrid Interpolymeric Complexes of Polyvinyl Alcohol and Halides of Second Group Elements by I. Yu. Prosanov, E. Benassi

“…Density functional theory was used to investigate structure and properties of polyvinyl alcohol complexes with halides of second group elements XHal2 (X = Be, Mg, Ca, Zn, Sr, Cd, Ba, and Hg; Hal = F, Cl, Br, and I). …”
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Tautomerism in 11-Hydroxyaklavinone: A DFT Study by Lemi Türker

“…Of these tautomeric forms, presently the one involving the anthraquinone based tautomers of 11-hydroxyaklavinone has been investigated quantum chemically in the framework of the density functional theory at the levels of RB3LYP/6-31G(d) and RB3LYP/6-31G(d,p).…”
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