Yazar "Alkan, Fahri" için listeleme
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Advances in the computation of nmr parameters for inorganic nuclides
Holmes, Sean T.; Alkan, Fahri; Dybowski, Cecil (ELSEVIER, 2023)In this article, we discuss practical aspects of the computation of NMR parameters of inorganic nuclides, as well as insights afforded by such calculations into the characterization of molecular-level structure and dynamics ... -
Atomically precise gold nanoclusters at the molecular-to-metallic transition with intrinsic chirality from surface layers
Liu, Li-Juan; Alkan, Fahri; Zhuang, Shengli; Liu, Dongyi; Nawaz, Tehseen; Guo, Jun; Luo, Xiaozhou; He, Jian (NATURE PORTFOLIO, 2023)Chiral metal nanoclusters prepared from achiral ligands generally contain chiral kernel structures. Here, the authors report an alternative type of gold nanoclusters whose intrinsic chirality arises solely from the arrangement ... -
Dicarboxylic Acids Induced Tandem Transformation of Silver Nanocluster
Wang, Zhi; Gupta, Rakesh Kumar; Alkan, Fahri; Han, Bao-Liang; Feng, Lei; Huang, Xian-Qiang; Gao, Zhi-Yong; Tung, Chen-Ho; Sun, Di (AMER CHEMICAL SOC, 2023)Structural transformation of metal nanoclusters (NCs) is of great ongoing interest regarding their synthesis, stability, and reactivity. Although sporadic examples of cluster transformations have been reported, neither ... -
External complexation of BODIPYs by CB[7] improves in-cell fluorescence imaging
Ayhan, Mehmet Menaf; Ozcan, Emrah; Alkan, Fahri; Cetin, Metin; Un, Ilker; Bardelang, David; Cosut, Bonyemin (ROYAL SOC CHEMISTRYTHOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND, 2021)Organic luminescent compounds with high emission properties play a crucial role in fluorescence labelling and optoelectronic devices. In this work, we prepared three water soluble BODIPY derivatives (B-4, B-5, and B-6) ... -
Highly Efficient Deep-Blue Electroluminescence Based on a Solution-Processable A-pi-D-pi-A Oligo(p-phenyleneethynylene) Small Molecule
Usta, Hakan; Alimli, Dilek; Ozdemir, Resul; Dabak, Salih; Zorlu, Yunus; Alkan, Fahri; Tekin, Emine; Can, Ayse (AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, 2019)The development of solution-processable fluorescent small molecules with highly efficient deep-blue electroluminescence is of growing interest for organic light-emitting diode (OLED) applications. However, high-performance ... -
A hybridized local and charge transfer excited state for solution-processed non-doped green electroluminescence based on oligo(p-phenyleneethynylene)
Usta, Hakan; Alimli, Dilek; Ozdemir, Resul; Tekin, Emine; Alkan, Fahri; Kacar, Rifat; Altas, Ahu Galen; Dabak, Salih; Gurek, Ayse Gul; Mutlugun, Evren; Yazici, Ahmet Faruk; Can, Ayse (ROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND, 2020)We herein report a new highly efficient green emissive hot-exciton molecule, 1,4-bis((4'-diphenylamino3-cyano-[1,1'-biphenyl]-4-yl)ethynyl)-2,5-bis(2-ethylhexyloxy)benzene (2EHO-TPA-CNPE) that consists of an extended ... -
Revisiting the Role of Charge Transfer in the Emission Properties of Carborane-Fluorophore Systems: A TDDFT Investigation
Tahaoǧlu, Duygu; Usta, Hakan; Alkan, Fahri (American Chemical Society, 2022)In this study, we performed a detailed investigation of the S1 potential energy surface (PES) of o-carborane-anthracene (o-CB-Ant) with respect to the C-C bond length on o-CB and the dihedral angle between o-CB and Ant ... -
TD-DFTB study of optical properties of silver nanoparticle homodimers and heterodimers
Liu, Zhen; Alkan, Fahri; Aikens, Christine M. (AMER INST PHYSICS, 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA, 2020)The absorption spectra for face-centered cubic nanoparticle dimers at various interparticle distances are investigated using time-dependent density functional tight binding. Both homodimers and heterodimers are investigated ... -
Theoretical investigation of steric effects on the S1 potential energy surface of o-carborane-anthracene derivatives
Alkan, Fahri (TUBİTAK (Scientific and Technological Research Council Turkey), 2023)TDDFT scan calculations were performed for s-carborane-anthracene derivatives (o−CB−X−AntwhereX=−H,−CH3,−C2H5andtert−butylor−tBu) in order to understand the interplay between the steric effects, S1 potential energy surface ... -
Theoretical investigation of substituent effects on the relative stabilities and electronic structure of [BnXn](2-) clusters
Tahaoglu, Duygu; Alkan, Fahri; Durandurdu, Murat (SPRINGERONE NEW YORK PLAZA, SUITE 4600 , NEW YORK, NY 10004, UNITED STATES, 2021)In this study, we provide a theoretical evaluation of relative stabilities and electronic structure for [BnXn](2-) clusters (n = 10, 12, 13, 14, 15, 16). Structural and electronic characteristics of [BnXn](2-) clusters are ... -
An Ultrastable 155-Nuclei Silver Nanocluster Protected by Thiacalix[4]arene and Cyclohexanethiol for Photothermal Conversion
Wang, Zhi; Alkan, Fahri; Aikens, Christine M.; Kurmoo, Mohamedally; Zhang, Zhen-Yi; Song, Ke-Peng; Tung, Chen-Ho; Sun, Di (WILEY-V C H VERLAG GMBH, 2022)Thiacalix[4]arenes have emerged as a family of macrocyclic ligands to protect metal nanoparticles, but it remains a great challenge to solve the mystery of their structures at the atomic level, especially for those larger ... -
Understanding and Tailoring Excited State Properties in Solution-Processable Oligo(p-phenyleneethynylene)s: Highly Fluorescent Hybridized Local and Charge Transfer Character via Experiment and Theory
Usta, Hakan; Cosut, Bunyemin; Alkan, Fahri (AMER CHEMICAL SOC1155 16TH ST, NW, WASHINGTON, DC 20036, 2021)Rod-shaped oligo(p-phenyleneethynylene) (OPE) offers an attractive p-framework for the development of solution-processable highly fluorescent molecules having tunable hybridized local and charge transfer (HLCT) excited ... -
Understanding plasmon coupling in nanoparticle dimers using molecular orbitals and configuration interaction
Alkan, Fahri; Aikens, Christine M. (ROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND, 2019)We perform a theoretical investigation of the electronic structure and optical properties of atomic nanowire and nanorod dimers using DFT and TDDFT. In both systems at separation distances larger than 0.75 nm, optical ... -
Understanding the Effect of Symmetry Breaking on Plasmon Coupling from TDDFT
Alkan, Fahri; Aikens, Christine M. (AMER CHEMICAL SOC1155 16TH ST, NW, WASHINGTON, DC 20036, 2021)We perform a time-dependent density functional theory (TDDFT) investigation for the optical properties of nanorod assemblies for different sizes (Ag-10, Ag-59, and Ag-139), interparticle distances, and orientations with a ...
