Recent questions in Computational Chemistry

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How does the size and shape of a catalyst affect its activity in a density functional theory calculation of a catalytic reaction?

asked Feb 24 in Computational Chemistry by WilburGuerre (2.3k points)

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How does the Si/Al ratio affect the sorption properties of zeolites? Use computational chemistry methods to compare the sorption capacity of zeolites with different Si/Al ratios for a specific adsorbate.

asked Feb 24 in Computational Chemistry by MathewForman (1.6k points)

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How does the Si/Al ratio affect the acidity of H-Mordenite zeolites? Use computational methods to investigate the interaction between acid site density and Si/Al ratio in H-Mordenite zeolites.

asked Feb 24 in Computational Chemistry by Carole803671 (1.8k points)

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1 answer 80 views

How does the shape and size of gold nanoparticles affect their behavior in water? Use molecular dynamics simulations to compare the diffusion rate and energy of small, spherical gold nanoparticles versus larger, rod-shaped gold nanoparticles.

asked Feb 24 in Computational Chemistry by FranceBrackm (1.9k points)

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How does the shape and size of a gold nanoparticle influence its stability and reactivity in a molecular dynamic simulation?

asked Feb 24 in Computational Chemistry by TiaraFitzgib (2.1k points)

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How does the sequence of the DNA molecule influence its interactions with specific proteins, and how can molecular dynamics simulations be used to understand and predict these interactions?

asked Feb 24 in Computational Chemistry by Alexis87J090 (1.6k points)

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How does the sequence of nucleotides in DNA affect the stability of DNA-protein interactions in molecular dynamics simulations?

asked Feb 24 in Computational Chemistry by MarioGgq4193 (2.4k points)

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What is the relationship between the electronic transport properties of a material and the accuracy of the density functional theory (DFT) calculations used to predict them?

asked Feb 24 in Computational Chemistry by jozzpfdeimmyapm (2.0k points)

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1 answer 81 views

What is the reaction mechanism and rate constant for the reaction of methane with chlorine gas to form methyl chloride and hydrogen chloride gas under standard conditions, based on quantum chemical calculations using density functional theory?

asked Feb 22 in Computational Chemistry by MarcellaFurp (1.7k points)

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What is the reaction mechanism for the addition of HBr to propene according to quantum chemical calculations?

asked Feb 22 in Computational Chemistry by MarcyVallejo (2.2k points)

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What is the quantum mechanical explanation behind the formation of hydrogen bonds between water molecules and how can this be simulated accurately using computational chemistry methods?

asked Feb 22 in Computational Chemistry by CharmainRose (2.2k points)

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How does the protein structure of lysozyme change over time during molecular dynamics simulations under different environmental conditions and why?

asked Feb 22 in Computational Chemistry by HughNewquist (2.3k points)

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What are the optimal reaction conditions for the production of methanol from syngas using a ZSM-5 zeolite catalyst, and how do these conditions affect the selectivity and yield of methanol?

asked Feb 22 in Computational Chemistry by TraciCoomes1 (1.9k points)

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1 answer 89 views

How does the presence of surface defects on a catalyst affect the reaction kinetics during hydrogenation of olefins, as predicted by density functional theory calculations?

asked Feb 22 in Computational Chemistry by Candida6637 (1.6k points)

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How does the presence of adsorbates affect the surface properties of a metal using density functional theory calculations?

asked Feb 22 in Computational Chemistry by DorisHoutz8 (2.0k points)

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1 answer 91 views

How does the presence of a water molecule affect the binding affinity of a ligand to a certain protein target in molecular dynamics simulations?

asked Feb 22 in Computational Chemistry by OmerFinsch09 (2.1k points)

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1 answer 86 views

How does the presence of a protein affect the structural stability and flexibility of DNA in molecular dynamics simulations, and what are the underlying molecular mechanisms of this interaction at the atomic level?

asked Feb 22 in Computational Chemistry by LesleyTharp (1.9k points)

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1 answer 86 views

How does the presence of a metal catalyst affect the activation energy of a catalytic reaction, and what is the relationship between the electronic properties of the metal and its catalytic activity as predicted by density functional theory calculations?

asked Feb 22 in Computational Chemistry by ChastityHoll (1.8k points)

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How does the presence of a catalyst affect the reaction mechanism of the Diels-Alder reaction between cyclopentadiene and maleic anhydride, as revealed by quantum chemical calculations?

asked Feb 22 in Computational Chemistry by Joey98948916 (1.5k points)

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How does the presence of a catalyst affect the activation energy and reaction rate of a hydrolysis reaction between a carboxylic acid and an alcohol, as determined by quantum chemical calculations of the reaction mechanisms?

asked Feb 22 in Computational Chemistry by ElisabethWeo (1.9k points)

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