Inorganic Fluorides and Related Compounds

Abstract Development of computation‐ready metal–organic framework databases (MOF DBs) has accelerated high‐throughput computational screening (HTCS) of materials to identify the best candidates for gas storage and separation. These DBs were constructed using structural curations to make MOFs directly usable for molecu…

• İLKNUR ERUÇAR FINDIKÇI

Abstract Development of computation‐ready metal–organic framework databases (MOF DBs) has accelerated high‐throughput computational screening (HTCS) of materials to identify the best candidates for gas storage and separation. These DBs were constructed using structural curations to make MOFs directly usable for molecu…

• ÇİĞDEM ALTINTAŞ

Abstract Development of computation‐ready metal–organic framework databases (MOF DBs) has accelerated high‐throughput computational screening (HTCS) of materials to identify the best candidates for gas storage and separation. These DBs were constructed using structural curations to make MOFs directly usable for molecu…

• SEDA KESKİN AVCI

Abstract Development of computation‐ready metal–organic framework databases (MOF DBs) has accelerated high‐throughput computational screening (HTCS) of materials to identify the best candidates for gas storage and separation. These DBs were constructed using structural curations to make MOFs directly usable for molecu…

• SEDA KESKİN AVCI

The structural, electronic, and magnetic properties of single layers of Iron Dichloride (FeCl2) were calculated using first principles calculations. We found that the 1T phase of the single layer FeCl2 is 0.17 eV/unit cell more favorable than its 1H phase. The structural stability is confirmed by phonon calculations.…

• HASAN ŞAHİN

An extensive comparative analysis of two computation-ready MOF databases was provided to study adsorption and separation of CH 4 and H 2 .

• SADİYE VELİOĞLU

An extensive comparative analysis of two computation-ready MOF databases was provided to study adsorption and separation of CH 4 and H 2 .

• ÇİĞDEM ALTINTAŞ

An extensive comparative analysis of two computation-ready MOF databases was provided to study adsorption and separation of CH 4 and H 2 .

• SEDA KESKİN AVCI

An extensive comparative analysis of two computation-ready MOF databases was provided to study adsorption and separation of CH 4 and H 2 .

• İLKNUR ERUÇAR FINDIKÇI
• SEDA KESKİN AVCI

Formic acid (HCOOH, FA) and acetic acid (CH(3)COOH, AA) are studied in a nitrogen matrix. The infrared (IR) spectra of cis and trans conformers of these carboxylic acids (and also of the HCOOD isotopologue of FA) are reported and analyzed. The higher-energy cis conformer of these molecules is produced by narrowband ne…

• RUI FAUSTO MARTINS RIBEIRO DA SILVA LOURENÇO

Rotational isomerization of acetic acid (CH3COOH) is studied in Ar, Kr, and Xe matrices. The light-induced trans-->cis reaction is promoted using resonant excitation of a number of modes in the 3500-7000 cm(-1) region, and the quantum yields for this process are measured for various acetic acid isotopologues and matri…

• RUI FAUSTO MARTINS RIBEIRO DA SILVA LOURENÇO

We perform accurate four-component calculations for heavy closed-shell diatomic molecules in the framework of relativistic density functional theory using local and gradient corrected density functional schemes. As examples we have chosen Cu2, Ag2, Au2, Tl2, Pb2, Bi2, and Pt2. The potential energy curves show the qual…

• TURGUT BAŞTUĞ