Search Results - "Gülseren, Oğuz"

Alkali Metal Intercalation in MXene/Graphene Heterostructures: A New Platform for Ion Battery Applications by Demiroglu, Ilker, Peeters, François M, Gülseren, Oğuz, Çakır, Deniz, Sevik, Cem

“…The adsorption and diffusion of Na, K, and Ca atoms on MXene/graphene heterostructures of MXene systems Sc2C­(OH)2, Ti2CO2, and V2CO2 are systematically…”
Get full text

An ab initio study of vertical heterostructures formed by CdO and SnC monolayers by Seyedmohammadzadeh, Mahsa, Mobaraki, Arash, Tanatar, B., Gülseren, Oğuz

“…Assembling two dimensional (2D) materials in vertical heterostructures is one of the main techniques for tuning electronic and optical properties. In most…”
Get full text

DFT explorations of quadrupole coupling constants for planar 5-fluorouracil pairs by Mirzaei, Mahmoud, Gülseren, Oğuz, Hadipour, Nasser

“…Quadrupole coupling constants were explored to investigate stabilities and properties of hydrogen bonded pairs of 5-fluorouracil (FU) based on density…”
Get full text

Validation of inter-atomic potential for WS2 and WSe2 crystals through assessment of thermal transport properties by Mobaraki, Arash, Kandemir, Ali, Yapicioglu, Haluk, Gülseren, Oğuz, Sevik, Cem

“…[Display omitted] In recent years, transition metal dichalcogenides (TMDs) displaying astonishing properties are emerged as a new class of two-dimensional…”
Get full text

Experimental and Ab-Initio Investigation of the Electrical Conductivity of Emeraldine Salt by Ergönenç Yavas, Zeynep, Cevher, Duygu, Silis, Hasan Töre, Cirpan, Ali, Gülseren, Oğuz, Franchini, Cesare

“…We present an experimental and first-principles study to describe the changes in the electrical conductivity properties of the Emeraldine Salt (ES) form of…”
Get full text

Tailoring Vibrational Signature and Functionality of 2D-Ordered Linear-Chain Carbon-Based Nanocarriers for Predictive Performance Enhancement of High-End Energetic Materials by Lukin, Alexander, Gülseren, Oğuz

“…A recently proposed, game-changing transformative energetics concept based on predictive synthesis and preprocessing at the nanoscale is considered as a…”
Get full text

Double Perovskite Structure Induced by Co Addition to PbTiO3: Insights from DFT and Experimental Solid-State NMR Spectroscopy by Mete, Ersen, Odabaşı, Selda, Mao, Haiyan, Chung, Tiffany, Ellialtıoğlu, Şinasi, Reimer, Jeffrey A, Gülseren, Oğuz, Uner, Deniz

“…The effects of Co addition on the chemical and electronic structure of PbTiO3 were explored both by theory and through experiment. Cobalt was incorporated into…”
Get full text

Functionalization of (n, 0) CNTs (n = 3–16) by uracil: DFT studies by Mirzaei, Mahmoud, Harismah, Kun, Jafari, Elham, Gülseren, Oğuz, Rad, Ali Shokuhi

“…Density functional theory (DFT) calculations were performed to investigate stabilities and properties for uracil (U)-functionalized carbon nanotubes (CNTs). To…”
Get full text

Non-covalent functionalization of single wall carbon nanotubes and graphene by a conjugated polymer by Jilili, Jiwuer, Abdurahman, Ayjamal, Gülseren, Oğuz, Schwingenschlögl, Udo

“…We report first-principles calculations on the binding of poly[(9,9-bis-(6-bromohexylfluorene-2,7-diyl)-co-(benzene-1,4-diyl)] to a (8,0) single wall carbon…”
Get full text

First-Principles Investigation of NO x and SO x Adsorption on Anatase-Supported BaO and Pt Overlayers by Hummatov, Ruslan, Gülseren, Oğuz, Ozensoy, Emrah, Toffoli, Daniele, Üstünel, Hande

“…We present a density functional theory investigation of the adsorption properties of NO and NO2 as well as SO2 and SO3 on BaO and Pt overlayers on anatase…”
Get full text

Mixed ab initio and semiempirical study of hydrogen-terminated finite germanium nanowires by Niaz, Shanawer, Gülseren, Oğuz, Khan, Muhammad Aslam, Ullah, Irfan

“… We present a mixed ab initio and semiempirical method for the cohesive energy and electronic gap calculations of hydrogen passivated tetrahedral and…”
Get full text

Hybrid functional calculated optical and electronic structures of thin anatase TiO2 nanowires with organic dye adsorbates by Ünal, Hatice, Gunceler, Deniz, Gülseren, Oğuz, Ellialtıoğlu, Şinasi, Mete, Ersen

“…•Size effect on the band gap features of thin anatase (001) and (101) nanowires calculated at the screened Coulomb hybrid DFT approach.•HSE-optimized…”
Get full text

Noncrystalline Structures of Ultrathin Unsupported Nanowires by Gülseren, Oğuz, Ercolessi, Furio, Tosatti, Erio

Get full text

Peculiar Piezoelectric Properties of Soft Two-Dimensional Materials by Sevik, Cem, Çakır, Deniz, Gülseren, Oğuz, Peeters, François M

“…Group II–VI semiconductor honeycomb monolayers have a noncentrosymmetric crystal structure and therefore are expected to be important for nano piezoelectric…”
Get full text

Electronic and optical properties of stanane and armchair stanane nanoribbons by Fadaie, Mojde, Dideban, Daryoosh, Gülseren, Og̈uz

“…In this study, we performed a density functional theory based investigation of the structural, electronic, and optical properties of a stanane, fully…”
Get full text

Relaxations of fluorouracil tautomers by decorations of fullerene-like SiCs: DFT studies by Kouchaki, Alireza, Gülseren, Oğuz, Hadipour, Nasser, Mirzaei, Mahmoud

“…Decorations of silicon carbide (SiC) fullerene-like nanoparticles by fluorouracil (FU) and its tautomers are investigated through density functional theory…”
Get full text

Chemically uracil–functionalized carbon and silicon carbide nanotubes: Computational studies by Harismah, Kun, Mirzaei, Mahmoud, Sahebi, Hamed, Gülseren, Oğuz, Rad, Ali Shokuhi

“…Chemical additions of uracil (U) nucleobase to sidewall of each of representative (4,4) armchair carbon and silicon carbide nanotubes (CNT and SiCNT) were…”
Get full text

Rich complex behaviour of self-assembled nanoparticles far from equilibrium by Ilday, Serim, Makey, Ghaith, Akguc, Gursoy B., Yavuz, Özgün, Tokel, Onur, Pavlov, Ihor, Gülseren, Oguz, Ilday, F. Ömer

“…A profoundly fundamental question at the interface between physics and biology remains open: what are the minimum requirements for emergence of complex…”
Get full text

A systematical ab-initio review of promising 2D MXene monolayers towards Li-ion battery applications by Yorulmaz, U ur, Demiro lu, lker, Çakir, Deniz, Gülseren, O uz, Sevik, Cem

“…Two-dimensional materials have been attracting increasing interests because of their outstanding properties for Lithium-ion battery applications. In…”
Get full text

DFT Studies of Graphene-Functionalised Derivatives of Capecitabine by Aramideh, Mehdi, Mirzaei, Mahmoud, Khodarahmi, Ghadamali, Gülseren, Oğuz

“…Cancer is one of the major problems for so many people around the world; therefore, dedicating efforts to explore efficient therapeutic methodologies is very…”
Get full text