Results 11 to 20 of about 725,727 (302)
International Journal of Electrochemical Science, 2013 The inhibitory activity of new synthesized and characterised bipyrazol derivatives: methyl 2- (bis[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]amino)-4-methylpentanoate (BT39), methyl 2- (bis[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]amino)-3-meyhylbutanoate (BT40 ...
A. Guendouz +8 more
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Simulating chemistry using quantum computers [PDF]
, 2010 The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on conventional computers ...
Alejandro Perdomo-Ortiz +14 more
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Semiempirical quantum–chemical methods [PDF]
WIREs Computational Molecular Science, 2013 The semiempirical methods of quantum chemistry are reviewed, with emphasis on established neglect of diatomic differential overlap‐based methods (MNDO, AM1, PM3) and on the more recent orthogonalization‐corrected methods (OM1, OM2, OM3). After a brief historical overview, the methodology is presented in nontechnical terms, covering the underlying ...
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Pharmaceuticals, 2018 Reactive oxygen species (ROS) are continuously generated in the normal biological systems, primarily by enzymes as xanthine oxidase (XO). The inappropriate scavenging or inhibition of ROS has been considered to be linked with aging, inflammatory ...
Mayara Amoras Teles Fujishima +8 more
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New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation [PDF]
, 2016 Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions.
Hedegård, Erik Donovan +7 more
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New insights in chemical reactivity from quantum chemical topology [PDF]
Journal of Computational Chemistry, 2021 AbstractBased on the quantum chemical topology of the modified electron localization function ELFx, an efficient and robust mechanistic methodology designed to identify the favorable reaction pathway between two reactants is proposed. We first recall and reshape how the supermolecular interaction energy can be evaluated from only three distinct terms ...
Klein, Johanna +2 more
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New Journal of Physics, 2022 Granular aluminium is a high kinetic inductance thin film superconductor which, when formed into nanowires can undergo an intrinsic electromigration process.
Tommy C Bartolo +7 more
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Journal of Electrochemical Science and Engineering, 2022 This review article examines some advancements in electrochemical sensors for vitamin detection in the past few decades. Vitamins are micronutrients found in natural foods essential for maintaining good health.
Vaishnavi Sharma +1 more
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Inverse Quantum Chemistry: Concepts and Strategies for Rational Compound Design [PDF]
, 2014 The rational design of molecules and materials is becoming more and more important. With the advent of powerful computer systems and sophisticated algorithms, quantum chemistry plays an important role in rational design.
Reiher, Markus, Weymuth, Thomas
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MATHEMATICAL AND QUANTUM CHEMICAL STUDIES FOR THE CORROSION INHIBITION OF STEEL IN HCL ACID
Diyala Journal of Engineering Sciences, 2010 The application of empirical and quantum chemical models on the corrosion inhibition of steel in hydrochloric acid in presence of phenylthiourea (PTU) as corrosion inhibitor have been modeled.
Anees A. Khadom
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