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How can we predict the catalytic activity and selectivity of a molecule using quantum chemistry calculations?

asked Feb 14 in Quantum Chemistry by AmeliaCuella (1.8k points)

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How can we predict the catalytic activity and selectivity of a given molecule or catalyst using quantum chemistry methods such as density functional theory (DFT) and molecular orbital theory (MOT)?

asked Feb 14 in Quantum Chemistry by MargueriteSl (1.9k points)

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How can we predict the catalytic activity and selectivity of a given catalyst using quantum chemistry calculations?

asked Feb 14 in Quantum Chemistry by AdrianProsse (2.2k points)

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How can we predict the catalytic activity and selectivity of a given catalyst for a specific chemical reaction using quantum chemistry calculations?

asked Feb 14 in Quantum Chemistry by AmandaRku513 (1.8k points)

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How can we predict the binding energy and binding mode of a drug molecule to a protein receptor using quantum chemical calculations of non-covalent interactions?

asked Feb 14 in Computational Chemistry by Tesha44V4191 (1.7k points)

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How can we predict the binding affinity of two proteins in a protein-protein interaction through molecular docking simulations using different software tools?

asked Feb 14 in Computational Chemistry by EmanuelWaldo (2.0k points)

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How to predict the binding affinity of a particular ligand to a protein target using molecular docking studies and how can this information be used for drug discovery?

asked Feb 14 in Computational Chemistry by LorenzoWooll (1.7k points)

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How can we predict the absorption spectra of a molecule using quantum chemical calculations of excited states?

asked Feb 14 in Computational Chemistry by Miguel37A006 (2.3k points)

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How can we predict the 3D structure of a molecule and its properties, such as reactivity and stability, using computational chemistry tools and molecular modeling techniques?

asked Feb 14 in Physical Chemistry by ElidaHaskins (1.7k points)

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How can we predict and understand the electronic and magnetic properties of topological materials using quantum chemical calculations and analysis?

asked Feb 14 in Quantum Chemistry by Annett65L392 (2.1k points)

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How can we predict and determine the crystallographic structure of inorganic solids based on their chemical composition and bonding properties?

asked Feb 14 in Inorganic Chemistry by SterlingElki (2.2k points)

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How can you determine the equilibrium constant for a reaction involving a weak oxidizing or reducing agent using a potentiometric titration?

asked Feb 14 in Chemical equilibrium by NapoleonMeri (1.9k points)

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What are the potential drug-drug interactions between commonly used antibiotics and statins and how can these interactions be minimized to prevent adverse effects in patients?

asked Feb 14 in Medicinal Chemistry by JeroldSterne (1.9k points)

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What are the potential drug-drug interactions between a common blood thinner medication and a popular pain reliever drug, and how can these interactions be mitigated to prevent adverse health effects in patients who require both treatments simultaneously?

asked Feb 14 in Medicinal Chemistry by ForrestWalde (1.8k points)

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What are the potential consequences of inadequate preparation for chemistry-related careers? How can this problem be addressed to ensure that chemistry graduates are fully prepared for their chosen career paths?

asked Feb 14 in Chemical education by RosieBloom03 (1.8k points)

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Identify the type of bonding present in potassium iodide (KI) and explain how it influences the physical properties of the compound.

asked Feb 14 in Chemical bonding by BradCoz53277 (1.9k points)

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What is the predicted reactivity of the elements potassium and chlorine when combined to form KCl based on their respective electronic configurations?

asked Feb 14 in Inorganic Chemistry by ArronXev3244 (1.7k points)

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How do post-translational modifications influence the folding and stability of proteins during protein synthesis?

asked Feb 14 in BioChemistry by PaulaRayner4 (2.5k points)

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What are the possible reasons for inadequate preparation for chemistry exams among students and what steps can be taken to overcome this issue?

asked Feb 14 in Chemical education by StacyS111358 (2.3k points)

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What are the key chemical reactions involved in the synthesis of polyvinyl chloride (PVC) from vinyl chloride monomer, and how can we optimize the reaction conditions to increase the yield and purity of the final product?

asked Feb 14 in Chemical synthesis by AlexandraV63 (1.8k points)

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