Recent questions in Computational Chemistry

0 votes

1 answer 78 views

What is the calculated bandgap of a silicon crystal using Density Functional Theory (DFT) calculations, with a lattice parameter of 5.43 Å? How does the calculated bandgap compare to experimental values reported in the literature?

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

0 votes

1 answer 131 views

What is the dipole moment of a H2O molecule? Use ab initio calculations to determine the dipole moment of the H2O molecule at the ground state.

asked Jan 31 in Computational Chemistry by CIGArmando01 (1.8k points)

0 votes

1 answer 120 views

What is the optimized geometry and electronic structure of the transition metal complex [Fe(CN)6]4- using ab initio calculations?

asked Jan 31 in Computational Chemistry by BrandiBeer01 (2.4k points)

0 votes

1 answer 134 views

What is the electronic band structure of a crystal with a face-centered cubic (FCC) lattice of aluminum atoms, as calculated by density functional theory?

asked Jan 31 in Computational Chemistry by ChiKellett4 (1.5k points)

0 votes

1 answer 120 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 175 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 155 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 124 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 165 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 119 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 148 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 135 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 122 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 98 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 119 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 126 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 104 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 132 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 132 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)

0 votes

1 answer 153 views

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

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

Recent questions in Computational Chemistry

Categories