Zobrazeno 1 - 10
of 201
pro vyhledávání: '"Akturk, E."'
Publikováno v:
PHYSICAL REVIEW B 79, 041406 (R) (2009)
Based on the first-principles plane wave calculations, we showed that Ca adsorbed on graphene can serve as a high-capacity hydrogen storage medium, which can be recycled by operations at room temperature. Ca is chemisorbed by donating part of its 4s-
Externí odkaz:
http://arxiv.org/abs/0901.1942
Publikováno v:
Applied Physics Letters 93, 043123 (2008)
First-principles plane wave calculations predict that Li can be adsorbed on graphene forming a uniform and stable coverage on both sides. A significant part of the electronic charge of the Li-$2s$ orbital is donated to graphene and is accommodated by
Externí odkaz:
http://arxiv.org/abs/0901.1944
Publikováno v:
Phys. Rev. B 79, 115442 (2009)
This paper presents a systematic study of two and one dimensional honeycomb structure of boron nitride (BN) using first-principles plane wave method. Two-dimensional (2D) graphene like BN is a wide band gap semiconductor with ionic bonding. Phonon di
Externí odkaz:
http://arxiv.org/abs/0812.4454
Using first-principles plane wave calculations we predict that electronic and magnetic properties of graphene nanoribbons can be affected by defect-induced itinerant states. The band gaps of armchair nanoribbons can be modified by hydrogen saturated
Externí odkaz:
http://arxiv.org/abs/0808.1468
The time dependent entropy (or Leipnik's entropy) of harmonic and damped harmonic oscillators is extensively investigated by using time dependent wave function obtained by the Feynman path integral method. Our results for simple harmonic oscillator a
Externí odkaz:
http://arxiv.org/abs/0704.1370
Publikováno v:
Int. J. Mod. Phys. C, 18 (2007)
We have performed multicanonical simulations of hydrophobic-hydrophilic heteropolymers with a simple effective, coarse-grained off-lattice model to study the structure and the topology of the energy surface. The multicanonical method samples the whol
Externí odkaz:
http://arxiv.org/abs/cond-mat/0703606
Publikováno v:
Int. J. Mod. Phys. C,16 (2005)
We have simulated 10-residue polyalanine chain by multicanonical method to visualize the 3D topographic picture of the free energy landscape over the whole range of temperatures, hence to show the funnel along the folding pathway exhaustively. We hav
Externí odkaz:
http://arxiv.org/abs/cond-mat/0703578
We have investigated the structure of cyclohexene-2-ethanamine molecule both theoretically and experimantally. Theoretical investigation is based on a first principle technique Density Functional Theory (DFT) using plane wave basis sets and ultrasoft
Externí odkaz:
http://arxiv.org/abs/cond-mat/0703513
Time dependent entropy of harmonic oscillator with time dependent mass and frequency are investigated. The joint entropy so called Leipnik's entropy is calculated by using time dependent wave function obtained by the Feynman path integral method. It
Externí odkaz:
http://arxiv.org/abs/quant-ph/0703136
Autor:
Akturk, E., Olgar, H. Arkin
The vibrational dynamics of protein folding is analyzed in the framework of Tsallis thermostatistics. The generalized partition functions, internal energies, free energies and temperature factor (or Debye-Waller factor) are calculated. It has also be
Externí odkaz:
http://arxiv.org/abs/cond-mat/0703408