Recent questions in Computational Chemistry

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What is the excitation energy and wavelength of the highest energy absorption transition for a molecule of benzene (C6H6) using time-dependent density functional theory (TDDFT) calculations?

asked Jan 31 in Computational Chemistry by KieraVinci1 (310 points)

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What is the reaction mechanism and rate determining step of the formation of a C-C bond between two ethene (C2H4) molecules catalyzed by a nickel-based catalyst? Use quantum chemical calculations to determine the activation energy, transition state geometry, and reaction energetics.

asked Jan 31 in Computational Chemistry by HanneloreSol (470 points)

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What is the rate constant for the reaction between hydrogen gas and chlorine gas at room temperature, using quantum chemical calculations?

asked Jan 31 in Computational Chemistry by Ewan93873316 (490 points)

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What is the rate constant for the hydrogen abstraction reaction between ethane and the hydroxyl radical (OH) in the gas phase at room temperature (298K)? Use quantum chemical calculations to determine the activation energy and frequency factor for this reaction.

asked Jan 31 in Computational Chemistry by Eartha959739 (370 points)

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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 Tayla2535191 (370 points)

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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 WendyHenning (470 points)

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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 PatriciaBoun (450 points)

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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 SallyLarocqu (290 points)

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

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

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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 AmeliaSchias (290 points)

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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 CharlotteBal (290 points)

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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 CyrusG329117 (510 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 BTUDanielle4 (350 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 KiraQ407043 (370 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 HowardNavarr (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 KeeshaFalcon (550 points)

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

asked Jan 31 in Computational Chemistry by RacheleChewi (230 points)

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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 AstridCrooke (350 points)

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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 DanieleMcCou (330 points)

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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 GeoffreyHump (490 points)

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