Search Results - "Çaǧın, Tahir"

Nanophase-Segregation and Transport in Nafion 117 from Molecular Dynamics Simulations:  Effect of Monomeric Sequence by Jang, Seung Soon, Molinero, Valeria, Çaǧın, Tahir, Goddard, William A

“…Nafion polyelectrolyte is widely used in polymer electrolyte membrane fuel cells (PEMFC) due to its high proton conductivity. The properties of hydrated Nafion…”
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Control of Thermal and Electronic Transport in Defect-Engineered Graphene Nanoribbons by Haskins, Justin, Kınacı, Alper, Sevik, Cem, Sevinçli, Hâldun, Cuniberti, Gianaurelio, Çağın, Tahir

“…The influence of the structural detail and defects on the thermal and electronic transport properties of graphene nanoribbons (GNRs) is explored by molecular…”
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Characterization of thermal transport in low-dimensional boron nitride nanostructures by Sevik, Cem, Kinaci, Alper, Haskins, Justin B., Çağın, Tahir

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A bottom-up route to enhance thermoelectric figures of merit in graphene nanoribbons by Sevinçli, Hâldun, Sevik, Cem, Çağın, Tahir, Cuniberti, Gianaurelio

“…We propose a hybrid nano-structuring scheme for tailoring thermal and thermoelectric transport properties of graphene nanoribbons. Geometrical structuring and…”
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Phonon Engineering in Carbon Nanotubes by Controlling Defect Concentration by Sevik, Cem, Sevinçli, Hâldun, Cuniberti, Gianaurelio, Çağın, Tahir

“…Outstanding thermal transport properties of carbon nanotubes (CNTs) qualify them as possible candidates to be used as thermal management units in electronic…”
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Construction of hierarchically porous metal–organic frameworks through linker labilization by Yuan, Shuai, Zou, Lanfang, Qin, Jun-Sheng, Li, Jialuo, Huang, Lan, Feng, Liang, Wang, Xuan, Bosch, Mathieu, Alsalme, Ali, Cagin, Tahir, Zhou, Hong-Cai

“…A major goal of metal–organic framework (MOF) research is the expansion of pore size and volume. Although many approaches have been attempted to increase the…”
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Influence of disorder on thermal transport properties of boron nitride nanostructures by Sevik, Cem, Kinaci, Alper, Haskins, Justin B., Çağın, Tahir

“…The impact of isotopes on thermal transport in boron nitride nanotubes (BNNTs) and boron nitride white graphene is systematically studied via molecular dynamic…”
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Thermal conductivity of BN-C nanostructures by Kınacı, Alper, Haskins, Justin B., Sevik, Cem, Çağın, Tahir

“…Chemical and structural diversity present in hexagonal boron nitride (h-BN) and graphene hybrid nanostructures provide avenues for tuning various properties…”
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Retrosynthesis of multi-component metal−organic frameworks by Yuan, Shuai, Qin, Jun-Sheng, Li, Jialuo, Huang, Lan, Feng, Liang, Fang, Yu, Lollar, Christina, Pang, Jiandong, Zhang, Liangliang, Sun, Di, Alsalme, Ali, Cagin, Tahir, Zhou, Hong-Cai

“…Crystal engineering of metal−organic frameworks (MOFs) has allowed the construction of complex structures at atomic precision, but has yet to reach the same…”
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Redox-switchable breathing behavior in tetrathiafulvalene-based metal–organic frameworks by Su, Jian, Yuan, Shuai, Wang, Hai-Ying, Huang, Lan, Ge, Jing-Yuan, Joseph, Elizabeth, Qin, Junsheng, Cagin, Tahir, Zuo, Jing-Lin, Zhou, Hong-Cai

“…Metal–organic frameworks (MOFs) that respond to external stimuli such as guest molecules, temperature, or redox conditions are highly desirable. Herein, we…”
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Continuous Variation of Lattice Dimensions and Pore Sizes in Metal–Organic Frameworks by Yuan, Shuai, Huang, Lan, Huang, Zhehao, Sun, Di, Qin, Jun-Sheng, Feng, Liang, Li, Jialuo, Zou, Xiaodong, Cagin, Tahir, Zhou, Hong-Cai

“…The continuous variation of the lattice metric in metal–organic frameworks (MOFs) allows precise control over their chemical and physical properties. This has…”
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Dielectric properties of acetonitrile confined in carbon nanotubes by Orhan, Mehmet, Kinaci, Alper, Cagin, Tahir

“…This study addresses numerical investigation of dielectric properties of acetonitrile confined in Single Walled Carbon Nano Tubes (SWCNTs). Frequency dependent…”
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Thermo-mechanical properties of a piezoelectric polyimide carbon nanotube composite: Assessment of composite theories by Chakrabarty, Arnab, Çağın, Tahir

“…[Display omitted] •We determine thermo-mechanical properties of CNT-polyimide nanocomposites using MD.•Implementation of hybrid force field to accurately…”
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Hydrogen Bonding and Molecular Rearrangement in 1,3,5-Triamino-2,4,6-trinitrobenzene under Compression by Ojeda, Oscar U, Çağın, Tahir

“…We studied the structural behavior and properties of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) under hydrostatic compression using atomistic and electronic…”
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Structure of PAMAM Dendrimers:  Generations 1 through 11 by Maiti, Prabal K, Çaǧın, Tahir, Wang, Guofeng, Goddard, William A

“…The structure and dynamics of poly(amido amide) (PAMAM) dendrimers have been of great interest both scientifically and industrially, but such important…”
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Effect of Solvent and pH on the Structure of PAMAM Dendrimers by Maiti, Prabal K, Çaǧın, Tahir, Lin, Shiang-Tai, Goddard, William A

“…We report various structural and conformational properties of generations 4, 5, and 6 PAMAM (polyamidoamine) dendrimer [EDA (ethylenediamine) core)] at various…”
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Thermal conductivity engineering of bulk and one-dimensional Si-Ge nanoarchitectures by Kandemir, Ali, Ozden, Ayberk, Cagin, Tahir, Sevik, Cem

“…Various theoretical and experimental methods are utilized to investigate the thermal conductivity of nanostructured materials; this is a critical parameter to…”
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Density functional theory of cubic zirconia and 6–15 mol% doped yttria-stabilized zirconia: structural and mechanical properties

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Thermo-mechanical stability and strength of peptide nanostructures from molecular dynamics: self-assembled cyclic peptide nanotubes by Diaz, Jennifer A Carvajal, Cağin, Tahir

“…Peptide nanostructures present a wide range of opportunities for applications in biomedicine and bionanotechnology; hence experimental and theoretical studies…”
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The ferroelectric and cubic phases in BaTiO3 ferroelectrics are also antiferroelectric by Zhang, Qingsong, Cagin, Tahir, Goddard, 3rd, William A

“…Using quantum mechanics (QM, Density Functional Theory) we show that all four phases of barium titanate (BaTiO 3 ) have local Ti distortions toward 〈111〉 (an…”
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