Recent questions without an upvoted answer

0 votes

1 answer 83 views

What is the theoretical electronic band gap of a newly synthesized perovskite material with the chemical formula ABX3? Calculate the electronic band gap using a computational method such as density functional theory (DFT) and compare it with the experimental value to assess the accuracy of the computational approach.

asked Jan 31 in Quantum Chemistry by VictorR1855 (2.2k points)

0 votes

1 answer 62 views

What is the electronic structure of Fe(CO)₅ using ab initio calculations?

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

0 votes

1 answer 60 views

What are the key environmental regulations in place in your state/country, and how effective have they been in protecting the environment?

asked Jan 31 in Environmental Chemistry by Lavonda96B02 (2.3k points)

0 votes

1 answer 75 views

What is the mechanism of the reaction between ethanol and HBr? Draw the complete mechanism, including any intermediates formed during the process. Be sure to explain the key steps involved in the reaction and the overall reaction mechanism.

asked Jan 31 in Organic Chemistry by EllisDonahue (2.6k points)

0 votes

1 answer 69 views

What is the probability of a gas-phase reaction between methane and chlorine producing methyl chloride at a temperature of 500 K using Monte Carlo simulations?

asked Jan 31 in Computational Chemistry by MaynardErb58 (2.0k points)

0 votes

1 answer 67 views

What vibrational frequencies and infrared spectra results would be obtained for the molecule acetic acid (CH3COOH) using the quantum mechanical method of calculation?

asked Jan 31 in Quantum Chemistry by BlairMorrill (1.9k points)

0 votes

1 answer 60 views

What is the predicted rate and mechanism of the reaction between methane and chlorine gas at 25°C in the gas phase using quantum chemical calculations?

asked Jan 31 in Quantum Chemistry by ReinaldoAlng (1.8k points)

0 votes

1 answer 87 views

How does the reaction mechanism for the decomposition of hydrogen peroxide differ in the presence of a catalyst compared to the absence of a catalyst? Use quantum chemical calculations to compare the activation energy and reaction rate for both cases.

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

0 votes

1 answer 71 views

What is the reaction mechanism for the formation of a water molecule from hydrogen and oxygen gas using quantum chemical calculations?

asked Jan 31 in Computational Chemistry by HIELucille73 (2.1k points)

0 votes

1 answer 88 views

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 LatashaWillc (2.7k points)

0 votes

1 answer 66 views

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 ClarkPuig93 (2.0k points)

0 votes

1 answer 70 views

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 CesarSpragg2 (2.1k points)

0 votes

1 answer 12 views

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 Mose2866156 (1.6k points)

0 votes

1 answer 67 views

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

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

0 votes

1 answer 64 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 Lachlan74F5 (2.0k points)

0 votes

1 answer 53 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 FionaGreenbe (1.8k points)

0 votes

1 answer 71 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 StantonKay22 (1.8k points)

0 votes

1 answer 51 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 Lynell160113 (1.8k points)

0 votes

1 answer 71 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 GracieGainfo (2.2k points)

0 votes

1 answer 68 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 JanisMontane (1.8k points)

Recent questions without an upvoted answer

Categories