Results 131 to 140 of about 49,182 (344)

Salen‐Type Copper(II) Complexes: Synthesis, Characterization, Computational Studies, Molecular Docking, Anticancer Potential, and Pharmacokinetic Prediction

ChemistryOpen, EarlyView.
Integrating synthesis, density functional theory studies, molecular docking, cytotoxicity, and ADMET predictions, this study identifies [CuII(salen)(H2O)2] (2) as a selective anticancer agent. Docking and in vitro assays highlight its favorable target interactions, selective anticancer activity, and reduced toxicity toward normal fibroblasts ...
Abdellatif A. Helaly, Bandar A. Babgi, Yoji Kobayashi, Rohit K. Rai, Ehab M. M. Ali, Abdulaziz A. Kalantan, Walid M. I. Hassan, Mostafa A. Hussien, Muhammad M. I. Ismail   +8 more
wiley   +1 more source

Understanding β-Hydride Eliminations from Heteroatom Functional Groups [PDF]

, 2011
Using density functional theory, we investigated detailed aspects of the quintessential organometallic process, β-hydride elimination (BHE). In general, we find that most BHE processes from alkyl functional group β-atoms are facile, while BHE processes ...
Goddard, William A. III, Theofanis, Patrick L.   +1 more
core   +1 more source

Spectroscopic, X‐Ray Crystallographic, and Hirshfeld Surface Analyses for the Investigation of Intermolecular Interactions in Carboxamide Hydrazone Hybrids

ChemistryOpen, EarlyView.
Two novel carboxamide hydrazone hybrids are synthesized and characterized. Structural, spectroscopic, and computational analyses reveal dominant hydrogen bonding, π–π stacking, and reactive sites. Compound 2b exhibits potent antibacterial activity against Staphylococcus aureus, highlighting its potential as a cost‐effective therapeutic agent.
Nabila A. Kheder, Mostafa E. Salem, Saied M. Soliman, Ismail A. Elhaty, Naglaa S. Mahmoud, Mohamed Abdel‐Megid, Kamal M. Dawood   +6 more
wiley   +1 more source

NLO and NBO Analysis of Sarcosine-Maleic Acid by Using HF and B3LYP Calculations

Journal of Chemistry, 2013
We report a theoretical study on molecular structure, vibrational spectra, nonlinear optical (NLO), and natural bond orbital (NBO) analysis of sarcosine-maleic acid (C7H11NO6) in the ground state calculated by using the Hartree-Fock (HF) and density ...
N. Günay, H. Pir, D. Avcı, Y. Atalay
doaj   +1 more source

Dielectric properties and charge transport in the(Sr,La)NbO3.5−xsystem [PDF]

, 2002
V. Bobnar, P. Lunkenheimer, J. Hemberger, A. Loidl, F. Lichtenberg, J. Mannhart   +5 more
openalex   +1 more source

Identification of Soft Modes in Amorphous Al2O3${\rm Al}_{2}{\rm O}_{3}$ via First‐Principles

Advanced Quantum Technologies, EarlyView.
Two‐level systems appear in superconducting qubits, hastening decoherence. The precise nature of these two‐level systems remains unknown. By performing first‐principles simulations, evidence is provided that spatially localized, low‐frequency modes vibrational modes serve as two‐level systems in amorphous aluminum oxide and demonstrate that ...
Alexander C. Tyner, Joshuah T. Heath, Thue Christian Thann, Vincent P. Michal, Peter Krogstrup, Mark Kamper Svendsen, Alexander V. Balatsky   +6 more
wiley   +1 more source

Stereoelectronic Interactions and Molecular Properties. An NBO-Based Study of Uracil [PDF]

, 2003
Eduardo M. Sproviero, Gerardo Burton
openalex   +1 more source

Charge Transport Across Single Molecules at the Metal–Superconductor Interface

Small, EarlyView.
The evolution of Andreev reflection in single‐molecule junctions is probed with the decreasing distance between a normal‐metal tip and a conventional superconductor. Andreev reflection becomes most effective when a molecular orbital straddles the Fermi level.
Lorenz Meyer, Maximilian Kögler, Ankur Das, Jose Luis Lado, Nicolas Néel, Jörg Kröger   +5 more
wiley   +1 more source

The Microwave Dielectric Properties of Bi_0.97Tm_0.03NbO₄Doped with V₂O₅ [PDF]

, 2003

openalex   +1 more source

Drawing from the Old‐The First Ever Sultone as Electrolyte Additive in High‐Voltage NMC811 || AG+SiOx Multilayer Pouch Cells

Small, EarlyView.
Forming and understanding effective interphases is crucial to enabling next‐generation active materials for lithium‐ion batteries. The beneficial effect of 1,8‐naphthosultone as an electrolyte additive for interphase formation to increase the electrochemical performance of high‐voltage NMC811 || AG+SiOx pouch cells is presented.
Matthias Weiling, Christian‐Timo Lechtenfeld, Silvan Stuckenberg, Felix Pfeiffer, Jian‐Fen Wang, Sascha Nowak, Verena Küpers, Masoud Baghernejad   +7 more
wiley   +1 more source