Recent questions in Computational Chemistry

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How do lipid bilayers interact with different solvents? Use molecular dynamics simulations to investigate the behavior of lipid bilayers in a variety of solvents with varying polarities and present your findings.

asked Jan 31 in Computational Chemistry by EttaRide758 (1.3k points)

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1 answer 149 views

What is the mechanism of the catalytic reaction between methanol and oxygen on a platinum (111) surface using density functional theory calculations?

asked Jan 31 in Computational Chemistry by GlenCaringto (2.1k points)

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1 answer 125 views

What is the binding energy of the water dimer through quantum chemical calculations and how does it compare to the experimentally determined value?

asked Jan 31 in Computational Chemistry by CassieClopto (2.4k points)

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1 answer 135 views

What is the most stable conformation and energy of a specific protein under physiological conditions using molecular dynamics simulations?

asked Jan 31 in Computational Chemistry by Denny08T6070 (2.5k points)

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1 answer 171 views

What is the probability of the formation of HCl from H2 and Cl2 gases in a gas-phase reaction at a temperature of 298 K and a pressure of 1 atm, using Monte Carlo simulations?

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

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1 answer 143 views

What is the optimal electrode material for a molecular electronics device with a specific molecular structure using density functional theory calculations?

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

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1 answer 120 views

What are the electronic transport properties of a particular organic compound in its ground state as predicted by Density Functional Theory calculations? How do these properties vary with different temperatures and electric field strengths?

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

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1 answer 131 views

How does the dipole moment of a water molecule change when it is replaced by a sulfur hexafluoride molecule, as determined by ab initio calculations?

asked Jan 31 in Computational Chemistry by LoreneQ88420 (1.8k points)

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1 answer 102 views

What is the effect of different amino acid substitutions at the binding site of a protein on the binding affinity and stability of the protein-ligand complex? Use molecular dynamics simulations to analyze the interaction of the protein and ligand and compare it with the wild-type protein-ligand complex.

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

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1 answer 126 views

How does ambient temperature affect the dynamics of lipid bilayers in molecular simulations using different force fields?

asked Jan 31 in Computational Chemistry by DeboraFallen (2.1k points)

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1 answer 164 views

How does altering the chemical structure of a small molecule affect its binding affinity to a specific protein involved in a protein-protein interaction, as predicted by molecular docking studies?

asked Jan 31 in Computational Chemistry by QJXClarice2 (2.5k points)

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1 answer 118 views

What is the effect of adding different types of impurity scattering on the electronic and transport properties of graphene nanoribbon using Density Functional Theory (DFT) calculations?

asked Jan 30 in Computational Chemistry by SaraNis63941 (1.4k points)

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1 answer 157 views

How does adding a substituent to a molecule affect its excitation energy? Use quantum chemical calculations to compare the excitation energies of a set of closely related molecules, one with a substituent and one without, and determine the effect of the substituent on the molecules' excited states.

asked Jan 30 in Computational Chemistry by LuzGerste41 (1.9k points)

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1 answer 157 views

What is the effect of adding a methyl group to a benzene ring on its electronic transport properties, as predicted by density functional theory calculations, and how does this relate to its potential use in organic electronic devices?

asked Jan 30 in Computational Chemistry by BlondellHock (1.9k points)

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1 answer 134 views

How does the computation of electronic properties in ab initio calculations of molecules differ from semi-empirical and empirical methods, and how can it be used to predict the properties of a given molecule?

asked Jan 30 in Computational Chemistry by SheliaSaucie (2.1k points)

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1 answer 177 views

What is the dipole moment of a water molecule, as calculated using ab initio methods, and how does it compare to the experimentally measured value?

asked Jan 30 in Computational Chemistry by KrystleDHage (2.0k points)

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1 answer 161 views

What is the dipole moment of a water molecule, as calculated using Ab initio methods, and how does it compare to the experimentally-determined dipole moment?

asked Jan 30 in Computational Chemistry by OtiliaBancro (1.5k points)

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1 answer 123 views

How can ab initio calculations be used to predict the excited state energy levels and lifetimes of certain organic molecules? And what are the factors that affect the accuracy of these predictions?

asked Jan 30 in Computational Chemistry by AidanSewell2 (1.9k points)

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1 answer 127 views

How can ab initio calculations be used to accurately predict the excited state dynamics of molecules in various solvents?

asked Jan 30 in Computational Chemistry by KenOlvera57 (2.1k points)

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1 answer 120 views

How can we use ab initio calculations to predict the excited state dynamics of a molecule and identify the potential energy surfaces involved in the relaxation of the excited state back to the ground state?

asked Jan 30 in Computational Chemistry by JoyEdge34400 (2.3k points)

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