Nuran ELMACI

Nuran ELMACI
Izmir Institute of Technology · Department of Chemistry

PhD

About

15
Publications
1,328
Reads
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275
Citations
Additional affiliations
July 1999 - February 2000
ETH Zurich
Position
  • Research Associate
January 1999 - present
Izmir Institute of Technology
Position
  • Faculty Member
December 1998 - present
Izmir Institute of Technology
Position
  • Professor (Full)

Publications

Publications (15)
Article
Full-text available
In the present work, CHARMM force field parameters are generated for a cationic oligomer of N, N, N-trimethyl-3-(4-methylthiophen-3-yl) oxy) propan-1-aminium) which has the potential for sensing biological molecules such as nucleic acids, nucleobases. We have used ffTK (force field tool kit) to obtain potential parameters. MD simulations are perfor...
Article
Full-text available
In this study, we investigated the effect of the second amino acid identity of hexapeptides on gas-phase structures and the proton affinities of N-terminal proline containing b2+ ions produced from the fragmentation of b6+ ions under low-energy collision-induced dissociation (CID) tandem mass spectrometry (MS/MS). It should be noted that, among all...
Article
The synthesis of donor (D) and/or acceptor (A) expanded [4]radialenes has been developed based on readily available dibromoolefin (7), tetraethynylethene (10 and 20), and vinyl triflate (12) building blocks. The successful formation of D/A radialenes relies especially on: (1) effective use of a series alkynyl protecting groups, (2) Sonogashira cros...
Article
Two methods involving the rhodium-catalyzed reaction of 2-en-4-yne acetates and the palladium-catalyzed reaction of 2-en-4-yne carbonates with organoboronic acids were investigated; both afforded exclusively the (E)-configured vinylallenes. The coordinative interaction of the rhodium with the acetate group promoted the δ-elimination of Rh(I)-OAc fr...
Article
a b s t r a c t The ground and excited state behaviors of a biologically important mitochondria selective dye, 5,5 0 ,6,6 0 -tetrachloro-1,1 0 ,3,3 0 -tetraethyl-benzimidazolo carbocyanine (TTBC), were investigated in order to give useful information related to the enhancement of its electronic and optical properties. DFT and TDDFT levels of theory...
Article
The effects of functional groups on the benzimidazole rings, length of the conjugated chain and alkyl groups bonded to the nitrogen atoms on the ground and excited state behaviors of the 1,1′,3,3′-tetraethyl-5,5′,6,6′-tetrachlorobenzimidazolocarbocyanine (TTBC or JC-1) have been analyzed via quantum chemical methods. DFT and TDDFT with B3LYP/6-31G(...
Article
The relation between thermochromism in polythiophenes and the internal rotation is studied by density-functional theory (DFT). For head-to-tail methyl-substituted thiophenes, rotational potential maps of dimer and trimer are calculated. With time-dependent-DFT methodology the absorption spectra of these oligomers in UV-vis region are calculated as...
Article
The photophysical properties of N,N-dimethylaniline- (DMA) substituted tetraethynylethene (TEE; 3,4-diethynylhex-3-ene-1,5-diyne) and related derivatives were investigated in a joint experimental and computational study. Measurements of the electronic emission spectra showed that these novel chromophores display a dual fluorescence which strongly d...
Data
Full-text available
A well-studied 46-bead protein model is the vehicle for examining principal coordinate analysis as a tool for interpreting topographies of complex potential surfaces. This study compares the effectiveness of several definitions of the comparison variable for revealing information about topographies. The extent of the information is ascertained by c...
Article
Full-text available
A well-studied 46-bead protein model is the vehicle for examining principal coordinate analysis as a tool for interpreting topographies of complex potential surfaces. This study compares the effectiveness of several definitions of the comparison variable for revealing information about topographies. The extent of the information is ascertained by c...
Article
Full-text available
The "3-color, 46-bead" model of a folding polypeptide is the vehicle for adapting to proteins a mode of analysis used heretofore for atomic clusters, to relate the topography of the potential surface to the dynamics that lead to formation of selected structures. The analysis is based on sequences of stationary points-successive minima, joined by sa...
Article
Full-text available
The dynamics of triatomic clusters is investigated employing two-body Lennard-Jones and three-body Axilrod-Teller potential functions. Lyapunov exponents are calculated for the total energy range of -2.70ε • Received 26 April 1996 DOI:https://doi.org/10.1103/PhysRevA.55.538 ©1997 American Physical Society
Article
The dissociation dynamics of small carbon clusters is studied by classical trajectory analysis. A large number of initial conditions are chosen to analyze the effects of the energy, angular momentum and the initial geometry of the cluster. The dissociation times, decay rate constants, kinetic energy of the dissociating atoms and the geometrical str...
Article
A structural analysis of microclusters is carried out on 36 high-symmetry structures using classical and quantum mechanical minimization methods. For the classical calculations, the total energy is optimized utilizing two-body potential functions first and then the effects of three-body forces to these structures are analyzed. The same set of high-...

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