Recent questions in Computational Chemistry

0 votes

1 answer 96 views

How does the temperature affect the phase behavior of a liquid crystal system modeled by Monte Carlo simulations, and what is the correlation between the magnitude of this effect and the molecular properties of the liquid crystal molecules?

asked Feb 17 in Computational Chemistry by AleidaSeifer (1.7k points)

0 votes

1 answer 98 views

How does temperature affect the molecular ordering and behavior of liquid crystals using Monte Carlo simulations?

asked Feb 17 in Computational Chemistry by CarrieMadiso (1.8k points)

0 votes

1 answer 81 views

How does the temperature affect the folding and unfolding of a protein using molecular dynamics simulations? Can increasing or decreasing the temperature cause unusual protein conformations or even denaturation?

asked Feb 17 in Computational Chemistry by LXJGinger283 (2.2k points)

0 votes

1 answer 109 views

How does temperature affect the folding/unfolding of protein structures in a water environment, as observed through molecular dynamics simulations?

asked Feb 17 in Computational Chemistry by DirkCamidge (1.7k points)

0 votes

1 answer 92 views

How does temperature affect the properties of different polymer systems? Use Monte Carlo simulations to explore the behavior of different polymers at varying temperatures, and explain the differences in their behavior.

asked Feb 17 in Computational Chemistry by KatherinKely (1.8k points)

0 votes

1 answer 101 views

How does temperature affect the structure of the lipid bilayer and the behavior of lipids in it, as predicted by molecular dynamics simulations?

asked Feb 17 in Computational Chemistry by TomokoSorian (2.2k points)

0 votes

1 answer 96 views

How does temperature and pressure affect the phase transitions of methane-water mixtures simulated with Monte Carlo methods?

asked Feb 17 in Computational Chemistry by LidiaBautist (1.4k points)

0 votes

1 answer 104 views

How do the temperature and pressure affect the outcome of the Monte Carlo simulations of gas-phase reactions? Can you provide a quantitative analysis of the effects of varying temperature and pressure on the reaction rate and yield?

asked Feb 17 in Computational Chemistry by HazelAvelar (1.7k points)

0 votes

1 answer 87 views

How do temperature and lipid composition impact the structure and dynamics of lipid bilayers as revealed by molecular dynamics simulations?

asked Feb 17 in Computational Chemistry by CatherineMcc (2.5k points)

0 votes

1 answer 90 views

What is the effect of surface modification on the electronic and structural properties of a copper nanoparticle as predicted by density functional theory calculations?

asked Feb 17 in Computational Chemistry by CesarCollado (1.7k points)

0 votes

1 answer 81 views

What is the effect of surface coverage on the electronic properties of a metal surface, as predicted by density functional theory calculations?

asked Feb 17 in Computational Chemistry by StephaineCro (1.8k points)

0 votes

1 answer 95 views

What is the effect of surface coverage on the electronic properties of a metal surface, as predicted by density functional theory calculations?

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

0 votes

1 answer 88 views

How do quantum chemical calculations predict the absorption spectrum of a molecule in the excited state and how can this information be used to design new materials for applications in photonics and electronics?

asked Feb 14 in Computational Chemistry by Vance58E9387 (1.9k points)

0 votes

1 answer 91 views

How do quantum chemical calculations help in predicting the strengths of non-covalent interactions in different chemical systems? Provide specific examples of chemical systems where accurate predictions have been made using quantum chemical calculations.

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

0 votes

1 answer 91 views

How do quantum chemical calculations help in predicting the detailed mechanism of a chemical reaction and what are the key factors affecting the accuracy of these calculations?

asked Feb 14 in Computational Chemistry by DeloresKuhn6 (2.1k points)

0 votes

1 answer 87 views

How do quantum chemical calculations assist in predicting and interpreting electronic transitions in excited states of molecules?

asked Feb 14 in Computational Chemistry by LaureneLevin (2.7k points)

0 votes

1 answer 90 views

How does the quantum chemical calculation of excited states of a molecule help in understanding its electronic structure and the absorption spectrum?

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

0 votes

1 answer 103 views

How can we predict the rate constant and activation energy of a chemical reaction using quantum chemical calculations?

asked Feb 14 in Computational Chemistry by LeaDoss42672 (1.8k points)

0 votes

1 answer 88 views

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)

0 votes

1 answer 92 views

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)

Recent questions in Computational Chemistry

Categories