Recent questions in Chemistry

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What is the complete reaction mechanism for the conversion of methane to methanol using quantum chemical calculations, including all the intermediates and transition states?

asked Jan 31 in Computational Chemistry by DellThf94961 (370 points)

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What is the rate constant and activation energy for the following reaction using quantum chemical calculations: 2NO + O2 → 2NO2?

asked Jan 31 in Computational Chemistry by KarenBoismen (310 points)

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What is the binding energy of a non-covalent interaction between a water molecule and a methane molecule, calculated through quantum chemical calculations?

asked Jan 31 in Computational Chemistry by FloraBrewing (490 points)

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What is the most favorable reaction pathway for the synthesis of methane (CH4) from hydrogen gas (H2) and carbon monoxide (CO) using Monte Carlo simulations of gas-phase reactions?

asked Jan 31 in Computational Chemistry by Shirley00407 (390 points)

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1 answer 65 views

What is the critical temperature and pressure of benzene using Monte Carlo simulations of phase transitions?

asked Jan 31 in Computational Chemistry by LillianWirth (350 points)

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1 answer 56 views

What is the rate constant for the reaction between methane and chlorine gas to form methyl chloride and HCl in the gas phase, at a temperature of 600 K and a pressure of 1 atm, using Monte Carlo simulations?

asked Jan 31 in Computational Chemistry by Joycelyn3121 (350 points)

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1 answer 49 views

What is the probability of a methane molecule reacting with a hydroxyl radical to form a formaldehyde molecule and a hydroperoxy radical in the gas phase at 298K and 1 atm pressure, using Monte Carlo simulations?

asked Jan 31 in Computational Chemistry by ChelseyV8001 (490 points)

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1 answer 69 views

What is the binding affinity of a selected drug molecule with the target receptor protein using molecular docking studies?

asked Jan 31 in Computational Chemistry by Pam935758842 (550 points)

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1 answer 48 views

What is the activation energy of the reaction mechanism for the catalytic conversion of methane to methanol, using density functional theory calculations?

asked Jan 31 in Computational Chemistry by DavidMcswain (370 points)

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1 answer 70 views

What is the most favorable reaction pathway for the Fischer-Tropsch synthesis of methane on a Cu surface using Density Functional Theory calculations of catalytic reactions?

asked Jan 31 in Computational Chemistry by RamiroGottsc (530 points)

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1 answer 52 views

What is the most stable conformation of 1,2-dichloroethane and how does it affect the molecule's dipole moment? Use computational chemistry and molecular modeling to calculate the energy of different conformations and analyze their dipole moments.

asked Jan 31 in Physical Chemistry by JeroldNangle (410 points)

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1 answer 74 views

What is the electronic structure and composition of the first excited state of the ethylene molecule (C2H4) using time-dependent density functional theory?

asked Jan 31 in Computational Chemistry by DorethaBeam6 (310 points)

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1 answer 100 views

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

asked Jan 31 in Computational Chemistry by OdessaWant36 (370 points)

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1 answer 55 views

What is the Dipole Moment of Nitrogen Molecule Using Ab Initio Calculations?

asked Jan 31 in Computational Chemistry by GusWestover (290 points)

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1 answer 74 views

What is the dipole moment (in Debye) of water molecule as predicted by ab initio calculations using the Hartree-Fock method with a 6-31++G(d,p) basis set?

asked Jan 31 in Computational Chemistry by TylerRobin60 (430 points)

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1 answer 70 views

What is the electronic structure and properties of the [Fe(CO)5] complex using ab initio calculations?

asked Jan 31 in Computational Chemistry by LatoyaBertra (590 points)

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1 answer 72 views

What is the potential of a natural plant compound to act as an effective cancer treatment? Provide experimental evidence to support your findings, including the mechanism of action and toxicity profile of the compound.

asked Jan 31 in Medicinal Chemistry by HelenaGodoy5 (290 points)

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1 answer 77 views

What is the molecular structure of a sample under investigation, based on the magnetic resonance spectra recorded at different temperatures and under different magnetic fields?

asked Jan 31 in Physical Chemistry by ISRBerry3006 (310 points)

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1 answer 77 views

How does the size of a gold nanoparticle affect its stability and interaction with water molecules? Perform a molecular dynamics simulation using appropriate software to investigate the behavior of gold nanoparticles of varying sizes in water. Analyze your results to determine the correlation between nanoparticle size and stability, and provide an explanation for any observed trends.

asked Jan 31 in Computational Chemistry by KatlynCantam (290 points)

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1 answer 86 views

What is the energy difference between the ground state and the first excited state of a molecule of benzene, calculated using time-dependent density functional theory (TD-DFT)?

asked Jan 31 in Computational Chemistry by RudolphVande (350 points)

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