Recent questions in Computational Chemistry

0 votes

1 answer 87 views

How does the length of a polymer chain impact its conformational entropy and behavior when placed in a Monte Carlo simulation?

asked Feb 20 in Computational Chemistry by FletaStepp73 (2.0k points)

0 votes

1 answer 86 views

How does the length of a carbon nanotube affect its electronic transport properties, as calculated using density functional theory?

asked Feb 20 in Computational Chemistry by LarrySummerf (1.7k points)

0 votes

1 answer 81 views

How does the length and saturation of fatty acid chains in a lipid bilayer affect membrane structure and properties as observed through molecular dynamics simulations?

asked Feb 20 in Computational Chemistry by YvetteLink0 (2.0k points)

0 votes

1 answer 82 views

How does the length and saturation level of fatty acid chains affect the behavior of lipid bilayers in molecular dynamics simulations?

asked Feb 20 in Computational Chemistry by BridgetteCul (2.3k points)

0 votes

1 answer 87 views

How does the length and flexibility of polymer chains affect their behavior in Monte Carlo simulations?

asked Feb 20 in Computational Chemistry by IvoryWithers (1.8k points)

0 votes

1 answer 94 views

How does the introduction of a single atom impurity affect the electronic transport properties of a gold nanowire as predicted by Density Functional Theory calculations?

asked Feb 20 in Computational Chemistry by JewelSchaffe (1.8k points)

0 votes

1 answer 84 views

What is the impact of changing the temperature and pressure on the rate of the gas-phase reaction between hydrogen and chlorine using Monte Carlo simulations?

asked Feb 20 in Computational Chemistry by KraigQsr2950 (1.9k points)

0 votes

1 answer 90 views

What is the mechanism of the hydrolysis reaction of acetamide using quantum chemical calculations?

asked Feb 20 in Computational Chemistry by OctaviaAbe18 (2.2k points)

0 votes

1 answer 86 views

How does the geometry of zeolites affect their catalytic activity in the conversion of methanol to olefins? Use computational methods to investigate different zeolite structures and predict their catalytic performances.

asked Feb 20 in Computational Chemistry by Dylan31U6281 (2.0k points)

0 votes

1 answer 92 views

How does the geometry of a supramolecular assembly affect its stability and binding affinity?

asked Feb 20 in Computational Chemistry by ClaritaTrive (2.4k points)

0 votes

1 answer 95 views

How does the geometry and electronic structure of transition metal complexes affect their catalytic activity in organic synthesis, as studied through ab initio calculations?

asked Feb 20 in Computational Chemistry by CandyDemaio (2.3k points)

0 votes

1 answer 89 views

How does the geometric structure of a transition metal complex affect its electronic properties as predicted by ab initio calculations?

asked Feb 20 in Computational Chemistry by FBUToni29827 (2.2k points)

0 votes

1 answer 102 views

How does the geometric arrangement of atoms and molecules in zeolites affect their ability to act as catalysts in various chemical reactions?

asked Feb 20 in Computational Chemistry by Annett65L392 (2.1k points)

0 votes

1 answer 91 views

How does the functionalization of metal-organic frameworks affect their ability to selectively adsorb carbon dioxide from a mixture of gases, and what factors influence this selectivity?

asked Feb 20 in Computational Chemistry by TeshaDeuchar (1.9k points)

0 votes

1 answer 77 views

How does the framework topology of a zeolite affect its catalytic properties for the cracking of long-chain alkanes? Use computational methods to analyze and compare the catalytic activity of two different zeolites with different framework topologies.

asked Feb 20 in Computational Chemistry by JacquelynDos (1.7k points)

0 votes

1 answer 84 views

What is the reaction mechanism for the formation of water from hydrogen gas and oxygen gas? Use quantum chemical calculations to determine the energy profile of the reaction and identify the transition state.

asked Feb 20 in Computational Chemistry by KarolinBroth (1.5k points)

0 votes

1 answer 90 views

How does the change in temperature affect the folding behavior of a particular protein?

asked Feb 20 in Computational Chemistry by JeanetteShar (1.6k points)

0 votes

1 answer 83 views

How does the mechanism of excited state dynamics differ in isolated molecules versus molecules in a solution environment, and what insights can be gained from ab initio calculations in studying these differences?

asked Feb 20 in Computational Chemistry by CorrinePerre (2.1k points)

0 votes

1 answer 91 views

How do the excited state dynamics of a molecule differ from its ground state, and how can these differences be studied and quantified through ab initio calculations?

asked Feb 20 in Computational Chemistry by TroyPurton77 (1.9k points)

0 votes

1 answer 84 views

How do the excited state dynamics of a molecule change upon the addition of a functional group, and can these changes be predicted using ab initio calculations in computational chemistry?

asked Feb 20 in Computational Chemistry by BetteBoniwel (1.6k points)

Recent questions in Computational Chemistry

Categories