Search Results - "Sinnokrot, Mutasem"

Computational screening of transition metal-doped CdS for photocatalytic hydrogen production by Li, Yuting, Bahamon, Daniel, Sinnokrot, Mutasem, Vega, Lourdes F.

“…A novel computational screening study of single transition metal (TM), TM-doped, and dual TMs-doped on CdS (110) surfaces via DFT calculations is presented,…”
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The Effect of Multiple Substituents on Sandwich and T-Shaped π-π Interactions by Ringer, Ashley L., Sinnokrot, Mutasem O., Lively, Ryan P., Sherrill, C. David

“…Sandwich and T‐shaped configurations of substituted benzene dimers were studied by second‐order perturbation theory to determine how substituents tune π–π…”
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Aliphatic C−H/π Interactions:  Methane−Benzene, Methane−Phenol, and Methane−Indole Complexes by Ringer, Ashley L, Figgs, Michelle S, Sinnokrot, Mutasem O, Sherrill, C. David

“…Noncovalent C−H/π interactions are prevalent in biochemistry and are important in molecular recognition. In this work, we present potential energy curves for…”
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Computational study of the unimolecular and bimolecular decomposition mechanisms of propylamine by Almatarneh, Mansour H., Al Omari, Rima, Omeir, Reema A., Al Khawaldeh, Ahmad, Afaneh, Akef T., Sinnokrot, Mutasem, Al Akhras, Alaa, Marashdeh, Ali

“…A detailed computational study of the dehydrogenation reaction of trans -propylamine ( trans -PA) in the gas phase has been performed using density functional…”
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Assessment of standard force field models against high-quality ab initio potential curves for prototypes of π-π, CH/π, and SH/π interactions by Sherrill, C. David, Sumpter, Bobby G, Sinnokrot, Mutasem O, Marshall, Michael S, Hohenstein, Edward G, Walker, Ross C, Gould, Ian R

“…Several popular force fields, namely, CHARMM, AMBER, OPLS-AA, and MM3, have been tested for their ability to reproduce highly accurate quantum mechanical…”
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Substituent Effects in π−π Interactions:  Sandwich and T-Shaped Configurations by Sinnokrot, Mutasem Omar, Sherrill, C. David

“…Sandwich and T-shaped configurations of benzene dimer, benzene−phenol, benzene−toluene, benzene−fluorobenzene, and benzene−benzonitrile are studied by…”
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A Comparative Assessment of Emerging Solvents and Adsorbents for Mitigating CO2 Emissions From the Industrial Sector by Using Molecular Modeling Tools by Bahamon, Daniel, Alkhatib, Ismail I. I., Alkhatib, Nour, Builes, Santiago, Sinnokrot, Mutasem, Vega, Lourdes F.

“…The possibilities offered by molecular modeling tools to obtain relevant data at process conditions, while also gaining molecular insights on the techniques…”
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Synthesis, Hirshfeld surface analysis, thermal, and selective α-glucosidase inhibitory studies of Schiff base transition metal complexes by Rehman, Sadia, Ikram, Muhammad, Khan, Adnan, Farzia, Khan, Rizwan, Naeem, Muhammad, Sinnokrot, Mutasem Omar, Khan, Momin, AlAsmari, Abdullah F., Alasmari, Fawaz, Alharbi, Metab

“…A synthesized Schiff base ligand 4-{( )-[(2-hydroxy-1-naphthyl)methylene]amino}-4-antipyrene (H-NAPP) was confirmed by single crystal diffraction analysis. The…”
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Synthesis, characterization, thermal degradation and urease inhibitory studies of the new hydrazide based Schiff base ligand 2-(2-hydroxyphenyl)-3-{[(E)-(2-hydroxyphenyl)methylidene]amino}-2,3-dihydroquinazolin-4(1H)-one by Ikram, Muhammad, Rehman, Sadia, Subhan, Fazle, Akhtar, Muhammad Nadeem, Sinnokrot, Mutasem Omar

“…The novel Schiff base ligand 2-(2-hydroxyphenyl)-3-{[(E)-(2-hydroxyphenyl)methylidene]amino}-2,3-dihydroquinazolin-4(1H)-one derived from 2-aminobenzhydrazide…”
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Design, Synthesis and Qualitative Structure Activity Relationship Evaluations of Quinoline-Based Bisarylimidazoles as Antibacterial Motifs by Al-Qawasmeh, Raed A, Huthail, Basil B, Sinnokrot, Mutasem O, Semreen, Mohammad H, Odeh, Raed A, Abu-Zarga, Musa H, Tarazi, Hamadeh, Yousef, Imad A, Al-Tel, Taleb H

“…The emergence of drug-resistant bacteria in clinical practice has propelled a concerted effort to find new classes of antibiotics that will circumvent current…”
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Antibacterial Activities of Transition Metal complexes of Mesocyclic Amidine 1,4-diazacycloheptane (DACH) by Rehman, Sadia, Ikram, Muhammad, Subhan, Fazle, Sinnokrot, Mutasem, Khan, Waliullah

“…The titled compound 1,4-diazacycloheptane have vibrational freedom which allows it to coordinate to metal through 1 and 4 positions. Copper (II) and Nickel…”
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Synthesis, characterization, Hirshfeld surface analysis, antioxidant and selective β-glucuronidase inhibitory studies of transition metal complexes of hydrazide based Schiff base ligand by Farzia, Rehman, Sadia, Ikram, Muhammad, Khan, Adnan, Khan, Rizwan, Sinnokrot, Mutasem Omar, Khan, Momin, AlAsmari, Abdullah F., Alasmari, Fawaz, Alharbi, Metab

“…The synthesis of N′-[(4-hydroxy-3-methoxyphenyl)methylidene] 2-aminobenzohydrazide (H-AHMB) was performed by condensing O-vanillin with 2-aminobenzohydrazide…”
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Estimates of the Ab Initio Limit for π−π Interactions:  The Benzene Dimer by Sinnokrot, Mutasem Omar, Valeev, Edward F, Sherrill, C. David

“…State-of-the-art electronic structure methods have been applied to the simplest prototype of aromatic π−π interactions, the benzene dimer. By comparison to…”
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The crystal structure of 3-(1H-benzo[d]imidazol-2-yl)-7-chloro-1-cyclopropyl-6-fluoro-1,4-dihydroquinolin — dimethylsulfoxide (1/1), C21H19ClFN3O2S by Rasras Anas J., Sinnokrot Mutasem, AlDamen Murad A., Khanfar Monther A., Al-Qawasmeh Raed A.

“…C21H19ClFN3O2S, monoclinic, P21/n (no. 14), a = 10.1495(4) Å, b = 8.9769(5) Å, c = 22.1431(10) Å, β = 99.901(4)°, V = 1987.43(16) Å3, Z = 4, Rgt(F) = 0.0473,…”
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Design, Synthesis and Characterization of Novel Isoxazole Tagged Indole Hybrid Compounds by Al-Qawasmeh, Raed A., Al-Nazer, Louy A., Dawlat-Kari, Sarah A., Abu-Qatouseh, Luay, Sabri, Salim S., AlDamen, Murad A., Sinnokrot, Mutasem

“…Sixteen new isoxazole tagged indole compounds have been synthesized copper (I) catalyzed click chemistry of the aryl hydroxamoyl chloride and an indole…”
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Insights into the mechanisms of H2S adsorption and dissociation on CdS surfaces by DFT-D3 calculations by Li, Yuting, Bahamon, Daniel, Sinnokrot, Mutasem, Vega, Lourdes F.

“…The adsorption and dissociation of H2S on CdS surfaces is investigated using dispersion-corrected density functional theory (DFT-D3) to provide quantum-level…”
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High-Accuracy Quantum Mechanical Studies of π−π Interactions in Benzene Dimers by Sinnokrot, Mutasem Omar, Sherrill, C. David

“…Although supramolecular chemistry and noncovalent interactions are playing an increasingly important role in modern chemical research, a detailed understanding…”
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Computational modeling of green hydrogen generation from photocatalytic H2S splitting: Overview and perspectives by Li, Yuting, Bahamon, Daniel, Sinnokrot, Mutasem, Al-Ali, Khalid, Palmisano, Giovanni, Vega, Lourdes F.

“…[Display omitted] •Review and classification of computational methods for H2S splitting.•Questions addressed by models at different scales on photocatalyst…”
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Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer:  Sandwich, T-Shaped, and Parallel-Displaced Configurations by Sinnokrot, Mutasem Omar, Sherrill, C. David

“…State-of-the-art electronic structure theory has been applied to generate potential energy curves for the sandwich, T-shaped, and parallel-displaced…”
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Synthesis, spectral, Hirshfeld surface analysis and biological evaluation of a Schiff base copper(II) complex: Towards a copper(II) based human anti-glioblastoma agent by Ikram, Muhammad, Rehman, Sadia, Feroz, Inayat, Farzia, Khan, Rizwan, Sinnokrot, Mutasem Omar, Subhan, Fazle, Naeem, Muhammad, Schulzke, Carola

“…•Schiff base ligand and its copper (II) MOF were synthesized and characterized.•Both the compounds were studied using single crystal diffraction analysis.•Both…”
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