Recent questions in Computational Chemistry

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What is the effect of particle shape on the phase behavior of liquid crystals, and how can Monte Carlo simulations be used to study this relationship?

asked Feb 19 in Computational Chemistry by KraigFeldman (2.2k points)

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What is the effect of molecular shape on the phase behavior of a liquid crystal using Monte Carlo simulations?

asked Feb 19 in Computational Chemistry by OliverOtis4 (2.3k points)

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What is the effect of metal substitution in metal-organic frameworks on their gas adsorption properties at varying temperatures and pressures?

asked Feb 19 in Computational Chemistry by IsraelAshwor (1.6k points)

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What is the effect of different types of amino acid residues in the binding site of protein on the stability of DNA-protein complex in molecular dynamics simulations?

asked Feb 19 in Computational Chemistry by LucieFernand (2.0k points)

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What is the effect of cholesterol concentration on the structural properties of lipid bilayers of varying length and composition, as observed through molecular dynamics simulations?

asked Feb 19 in Computational Chemistry by AdelaideYwt4 (1.6k points)

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What is the effect of changing the size and charge of the metal doping atoms on the reactivity and stability of Pt-doped graphene in the oxygen reduction reaction using density functional theory calculations?

asked Feb 19 in Computational Chemistry by JaninaStroh (2.1k points)

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How does the dipole moment of water molecule change with the addition of an external electric field as predicted by ab initio calculations?

asked Feb 19 in Computational Chemistry by Marcella96R (2.4k points)

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What is the dipole moment of the water molecule calculated using ab initio methods?

asked Feb 19 in Computational Chemistry by ElenaBriscoe (2.1k points)

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What is the dipole moment of a water molecule according to ab initio calculations and how does it compare to the experimental value?

asked Feb 19 in Computational Chemistry by KeithAnthon1 (1.9k points)

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What is the dipole moment of a water molecule according to ab initio calculations?

asked Feb 19 in Computational Chemistry by ElviaM111599 (1.4k points)

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What is the dipole moment of water molecule according to ab initio calculations, and how does it compare to the experimental value?

asked Feb 19 in Computational Chemistry by SenaidaWhitf (2.4k points)

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What is the dipole moment of the water molecule, and how does it change when a fluoride ion replaces one of the hydrogen atoms? Use ab initio calculations to determine the dipole moments of both molecules and compare the results.

asked Feb 19 in Computational Chemistry by LorenzoWooll (1.7k points)

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How does the degree of polymerization and temperature affect the radius of gyration and end-to-end distance of a polymer chain, as determined by Monte Carlo simulations?

asked Feb 19 in Computational Chemistry by DerrickKong0 (1.7k points)

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How does the degree of polymerization affect the thermodynamic behavior and conformational properties of a polymer chain in a Monte Carlo simulation?

asked Feb 19 in Computational Chemistry by RosieBloom03 (1.8k points)

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How does the degree of conjugation in a π-system affect the energy of the HOMO and LUMO orbitals of a molecule, and how can this information be obtained from quantum chemical calculations of excited states?

asked Feb 19 in Computational Chemistry by WallaceUpsha (2.4k points)

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How does the coordination number of a transition metal complex affect its stability, as determined by ab initio calculations, and what is the most stable geometry for complexes with different coordination numbers?

asked Feb 19 in Computational Chemistry by KatriceBooze (1.4k points)

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How does the coordination environment of transition metal complexes affect their electronic and magnetic properties, and what insights can be gained through ab initio calculations for designing new catalysts?

asked Feb 19 in Computational Chemistry by VerleneSchut (1.7k points)

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What is the reaction mechanism of the conversion of methanol to formic acid in the presence of a water molecule? Use quantum chemical calculations to determine the transition state, activation energy, and Gibbs free energy of the reaction.

asked Feb 19 in Computational Chemistry by AnnKetner183 (2.3k points)

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What is the complete reaction mechanism for the conversion of methane to methanol using quantum chemical calculations?

asked Feb 19 in Computational Chemistry by Calvin40083 (1.6k points)

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How does the conformational flexibility of a supramolecular complex affect its stability and binding affinity?

asked Feb 19 in Computational Chemistry by BuckY7205505 (1.7k points)

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