Recent questions in Computational Chemistry

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What is the effect of intermolecular non-covalent interactions on the stability of protein-ligand complexes, and how can we quantify and predict them using quantum chemical calculations?

asked Feb 13 in Computational Chemistry by LaunaRxf8120 (1.7k points)

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How does increasing the temperature of a polymer system affect its conformational behavior according to Monte Carlo simulations?

asked Feb 13 in Computational Chemistry by TaylaBromby8 (2.2k points)

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How does increasing the size of a gold nanoparticle affect its electronic transport properties as predicted by density functional theory calculations?

asked Feb 13 in Computational Chemistry by JeanetteOffi (1.7k points)

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How does the incorporation of functional groups affect the binding strength of host-guest complexes in supramolecular chemistry, as predicted by computational studies?

asked Feb 13 in Computational Chemistry by TereseAbner (1.8k points)

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What is the effect of incorporating different dopants (such as nitrogen or boron) into graphene using density functional theory calculations, and how does the electronic structure of the resulting materials change compared to pristine graphene?

asked Feb 13 in Computational Chemistry by TaneshaDoss0 (1.9k points)

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How does the density of a polymer chain dependence vary with temperature, molecular weight, and chain stiffness in Monte Carlo simulations of polymer systems?

asked Feb 13 in Computational Chemistry by DwainCarlisl (2.0k points)

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How does temperature affect the phase transition of a substance when simulated using Monte Carlo simulations in Computational Chemistry? Specifically, what is the critical temperature at which the substance transitions from solid to liquid phase?

asked Feb 13 in Computational Chemistry by HalinaAlderm (1.9k points)

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How does the temperature affect the reaction rate and product distribution of the gas-phase reaction between methane and oxygen using Monte Carlo simulation in Computational chemistry?

asked Feb 13 in Computational Chemistry by AdaBethel250 (2.0k points)

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1 answer 124 views

What is the effect of temperature on the conformations of a polymer chain in a Monte Carlo simulation?

asked Feb 13 in Computational Chemistry by ErikaStephen (2.4k points)

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What is the effect of temperature on the conformational behavior of a polymer chain in a Monte Carlo simulation?

asked Feb 13 in Computational Chemistry by ErmelindaSey (1.8k points)

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What is the effect of varying temperature on the degree of polymerization in a Monte Carlo simulation of a polymer system consisting of ethylene monomers?

asked Feb 13 in Computational Chemistry by TawnyaI60415 (1.4k points)

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What is the energy level and wavelength of the transition from the first excited state to the ground state of a hydrogen atom using quantum chemical calculations?

asked Feb 13 in Computational Chemistry by Jeramy48117 (1.9k points)

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1 answer 127 views

How can we improve the accuracy of molecular docking studies in drug discovery?

asked Feb 13 in Computational Chemistry by ChastityHoll (1.8k points)

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How does the geometry optimization affect the excited state dynamics of a conjugated organic molecule as calculated through ab initio calculations?

asked Feb 13 in Computational Chemistry by StephaniaTkt (1.8k points)

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How does the geometry optimization of a molecule affect its electronic excitation energy?

asked Feb 13 in Computational Chemistry by Mose2866156 (1.6k points)

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What is the electronic structure and bond order of the Fe(CO)5 molecule, and how does it relate to its observed vibrational modes and infrared spectrum?

asked Feb 13 in Computational Chemistry by AshleighTheo (1.8k points)

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1 answer 124 views

What are the mechanisms of excited state relaxation in a specific organic molecule using ab initio calculations? How does the relaxation pathway change based on the electronic states involved and the solvent environment?

asked Feb 13 in Computational Chemistry by MervinBowden (2.1k points)

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1 answer 157 views

How do excited state dynamics vary across different molecules, and how can ab initio calculations aid in predicting these dynamics?

asked Feb 13 in Computational Chemistry by IsraelAshwor (1.6k points)

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How do excited state dynamics of a molecule vary with changes in its electronic structure, and how can this information be obtained through ab initio calculations in computational chemistry?

asked Feb 13 in Computational Chemistry by Juliana93U49 (2.3k points)

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What is the dipole moment of ethylene (C2H4) as predicted by ab initio calculations, and how does it compare to the experimentally measured value?

asked Feb 13 in Computational Chemistry by GFXFlorida24 (1.5k points)

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