Recent questions in Computational Chemistry

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How does the computational method used in quantum chemical calculations of excited states affect the accuracy of electronic transitions predictions?

asked Feb 17 in Computational Chemistry by LouellaKinar (2.0k points)

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How does the accuracy of Density Functional Theory (DFT) calculations affect the prediction of surface properties in catalysis reactions?

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

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How does the accuracy of ab initio calculations of molecular properties compare to experimentally determined data?

asked Feb 17 in Computational Chemistry by ElviaU45322 (2.2k points)

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How does the absorption spectra of naphthalene change upon rotation around the C-C bond in its excited state, and what insights can it provide into the electronic properties of the molecule?

asked Feb 17 in Computational Chemistry by HeleneHoward (2.0k points)

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1 answer 92 views

How does the absorption spectra of a molecule change with changes in its geometrical configuration? Use quantum chemical calculations to predict and explain the changes in the excited states of the molecule when its structure is altered.

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

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How does the absorption of light by a molecule lead to the excited state dynamics and what is the role of ab initio calculations in understanding this process?

asked Feb 17 in Computational Chemistry by RosieBloom03 (1.8k points)

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1 answer 96 views

How do different factors such as temperature, pH, and salt concentration affect the folding behavior of a specific protein? Use molecular dynamics simulations to investigate the folding pathways and stability of the protein under varying conditions.

asked Feb 17 in Computational Chemistry by EvaO88610769 (2.1k points)

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1 answer 90 views

How does temperature affect the reaction rate of methane and chlorine in the gas phase, and what are the optimized conditions for achieving a high yield of chloromethane using Monte Carlo simulations?

asked Feb 17 in Computational Chemistry by MacLgq130601 (2.4k points)

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1 answer 94 views

How does temperature affect the rate of a gas-phase reaction as determined by Monte Carlo simulations?

asked Feb 17 in Computational Chemistry by EvieMerideth (2.3k points)

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1 answer 77 views

How does temperature affect the ordering of liquid crystals modeled using Monte Carlo simulations?

asked Feb 17 in Computational Chemistry by VonnieMyers6 (2.1k points)

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1 answer 91 views

How does the temperature affect the dynamics and properties of a lipid bilayer in molecular dynamics simulations?

asked Feb 17 in Computational Chemistry by Makayla14235 (2.3k points)

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1 answer 103 views

How does temperature affect the conformational behavior of a polymer chain in a Monte Carlo simulation?

asked Feb 17 in Computational Chemistry by FelixTolmer3 (1.9k points)

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1 answer 87 views

How does temperature affect the behavior of a polymer system described by Monte Carlo Simulation?

asked Feb 17 in Computational Chemistry by JoycelynFran (2.7k points)

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1 answer 89 views

How does temperature affect the speed and efficiency of the protein folding process in molecular dynamics simulations? Specifically, how does increasing the temperature affect the stability and structural characteristics of a protein's folded state?

asked Feb 17 in Computational Chemistry by FelicitasVas (2.1k points)

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1 answer 85 views

How does temperature affect the phase transition process in water using Monte Carlo simulations?

asked Feb 17 in Computational Chemistry by ShadArchie3 (1.7k points)

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How does temperature affect the phase transition of water from solid (ice) to liquid using Monte Carlo simulations in computational chemistry?

asked Feb 17 in Computational Chemistry by Rosaline02Y (2.0k points)

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1 answer 99 views

How does temperature affect the phase transition of water from solid to liquid using Monte Carlo simulations?

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

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1 answer 97 views

How does temperature affect the phase transition of water from liquid to vapor as determined by Monte Carlo simulations?

asked Feb 17 in Computational Chemistry by UweEales0685 (1.8k points)

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1 answer 96 views

How does temperature affect the phase behaviour of a nematic liquid crystal system simulated using Monte Carlo method?

asked Feb 17 in Computational Chemistry by SoniaFanny4 (2.3k points)

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1 answer 99 views

How does temperature affect the phase behavior of liquid crystals? Using Monte Carlo simulations, analyze the changes in order and the formation of different phases in liquid crystal systems with varying temperature.

asked Feb 17 in Computational Chemistry by VictorinaWoz (1.9k points)

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