Recent questions in Computational Chemistry

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1 answer 141 views

How does changing the temperature affect the conformational behavior of a polymer chain in a Monte Carlo simulation?

asked Feb 3 in Computational Chemistry by Tesha44V4191 (1.7k points)

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1 answer 121 views

How does changing the temperature affect the behavior of a polymer system composed of 1000 chains constructed from styrene monomers, as determined by Monte Carlo simulations, and how can this information be applied to design synthetic polymers with specific properties?

asked Feb 3 in Computational Chemistry by WandaBalsill (1.3k points)

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1 answer 125 views

How does changing the surface ligands of gold nanoparticles affect their stability and reactivity in aqueous solution, as analyzed through molecular dynamics simulations?

asked Feb 3 in Computational Chemistry by CoreyBeck54 (2.2k points)

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1 answer 135 views

What is the effect of changing the surface functionalization of gold nanoparticles on their stability and reactivity in water, as predicted by molecular dynamics simulations?

asked Feb 3 in Computational Chemistry by MariamPaine (1.9k points)

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1 answer 111 views

How does changing the size of gold nanoparticles affect their thermodynamic stability when interacting with a solvent molecule? Use molecular dynamics simulations to investigate the differences in stability between nanoparticles with diameters of 5 nm, 10 nm, and 15 nm.

asked Feb 3 in Computational Chemistry by KrystleFarth (1.7k points)

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1 answer 173 views

How does changing the reaction conditions (e.g. temperature, pressure, solvent) affect the reaction mechanism of a particular chemical reaction? Use quantum chemical calculations to predict the mechanism and compare it to experimental results.

asked Feb 3 in Computational Chemistry by ElidaHaskins (1.7k points)

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1 answer 131 views

What is the effect of changing the molecular structure of a liquid crystal on its thermal properties, such as melting point and heat capacity, as predicted by Monte Carlo simulations?

asked Feb 3 in Computational Chemistry by RobertoLafla (2.1k points)

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1 answer 153 views

How does changing the geometry of a molecule affect its excited state properties, such as the energy levels and transition probabilities, as predicted by quantum chemical calculations?

asked Feb 3 in Computational Chemistry by JaimeFuqua07 (2.0k points)

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1 answer 158 views

How does changing the functional used for density functional theory calculations affect the predicted electronic properties (such as band gap, work function, and binding energy) of a specific material?

asked Feb 3 in Computational Chemistry by RandellGunte (2.1k points)

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1 answer 158 views

How does changing the composition of a catalyst impact the reaction rate of a specific catalytic reaction, as predicted by density functional theory calculations?

asked Jan 31 in Computational Chemistry by Ben56061281 (1.4k points)

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1 answer 160 views

How do changes in the electronic structure of an enzyme’s active site affect its catalytic activity in the reaction of interest? Use computational tools to investigate the specific changes that occur in the active site of an enzyme and determine the resulting effects on the reaction mechanism.

asked Jan 31 in Computational Chemistry by Regina84W280 (1.7k points)

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1 answer 128 views

How do changes in temperature affect the structure and dynamics of a lipid bilayer membrane? Use molecular dynamics simulations to investigate the changes in lipid bilayer properties as temperature increases or decreases.

asked Jan 31 in Computational Chemistry by Rosaline02Y (2.0k points)

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1 answer 144 views

How do changes in temperature affect the folding and stability of a specific protein structure? Use molecular dynamics simulations to analyze the role of temperature in the folding pathway and identify key structural changes that occur under different temperature conditions.

asked Jan 31 in Computational Chemistry by VeroniqueBig (1.6k points)

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1 answer 153 views

How do certain amino acid sequences affect the folding mechanism of proteins, as observed through molecular dynamics simulations, and how can this information be used to understand and design more effective protein therapeutics?

asked Jan 31 in Computational Chemistry by GustavoPonti (1.6k points)

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1 answer 99 views

What is the rate constant for the photoisomerization of retinal to the all-trans configuration in the Rhodopsin protein, using ab initio calculations of excited state dynamics?

asked Jan 31 in Computational Chemistry by TaneshaDoss0 (1.9k points)

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1 answer 168 views

What is the activation energy and reaction rate constant for the Cl + CH4 -> HCl + CH3 reaction at 298 K, calculated using quantum chemical methods?

asked Jan 31 in Computational Chemistry by KariMcCleary (1.5k points)

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1 answer 132 views

What is the excitation energy and wavelength of the highest energy absorption transition for a molecule of benzene (C6H6) using time-dependent density functional theory (TDDFT) calculations?

asked Jan 31 in Computational Chemistry by Aline0805519 (1.8k points)

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1 answer 134 views

What is the reaction mechanism and rate determining step of the formation of a C-C bond between two ethene (C2H4) molecules catalyzed by a nickel-based catalyst? Use quantum chemical calculations to determine the activation energy, transition state geometry, and reaction energetics.

asked Jan 31 in Computational Chemistry by SVNCarissa5 (1.8k points)

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1 answer 183 views

What is the rate constant for the reaction between hydrogen gas and chlorine gas at room temperature, using quantum chemical calculations?

asked Jan 31 in Computational Chemistry by JoannKinne38 (1.4k points)

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1 answer 127 views

What is the rate constant for the hydrogen abstraction reaction between ethane and the hydroxyl radical (OH) in the gas phase at room temperature (298K)? Use quantum chemical calculations to determine the activation energy and frequency factor for this reaction.

asked Jan 31 in Computational Chemistry by FrankieJay1 (1.7k points)

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