Recent questions in Chemistry

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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)

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1 answer 117 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)

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1 answer 147 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)

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1 answer 161 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)

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1 answer 129 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)

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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 LatashaWillc (2.7k 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 ClarkPuig93 (2.0k points)

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1 answer 152 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)

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1 answer 140 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)

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1 answer 128 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)

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1 answer 100 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)

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1 answer 124 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)

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1 answer 131 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)

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1 answer 107 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)

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1 answer 135 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)

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1 answer 131 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)

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1 answer 138 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 MalcolmUribe (2.0k points)

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1 answer 158 views

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

asked Jan 31 in Computational Chemistry by RobertoMundy (1.7k points)

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1 answer 113 views

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

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

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1 answer 144 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 AOVFlorrie80 (1.7k points)

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