Recent questions in Quantum Chemistry

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How does changing the electronic and magnetic properties of molecular magnets affect their potential applications in fields such as data storage and spintronics?

asked 2 days ago in Quantum Chemistry by MinervaRico (530 points)

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How do changes in the number of layers or types of impurities affect the electronic and optical properties of graphene and other 2D materials?

asked 4 days ago in Quantum Chemistry by CharissaGarb (450 points)

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How do changes in the molecular structure of a conjugated polymer affect its electronic and optical properties, and how can we calculate these changes using quantum chemistry methods?

asked 4 days ago in Quantum Chemistry by MandyFinley (690 points)

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How do changes in the electronic structure of reactants affect the rate and mechanism of electron transfer processes during redox reactions?

asked 4 days ago in Quantum Chemistry by DemetriaP87 (660 points)

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How do changes in the electronic structure of a molecule affect its magnetic properties and how can these changes be quantitatively calculated using quantum chemistry calculations? Specifically, investigate how the presence or absence of unpaired electrons in a molecule influences its magnetic susceptibility and how this can be predicted using theoretical models.

asked 4 days ago in Quantum Chemistry by ClairePresto (330 points)

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How do changes in the electronic and magnetic properties of molecular magnets affect their stability and potential for use in magnetic data storage applications?

asked 4 days ago in Quantum Chemistry by StephanyHors (510 points)

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How do changes in the composition of perovskite materials affect their electronic and optical properties, and what are the most effective methods for calculating and predicting these properties?

asked 4 days ago in Quantum Chemistry by AngelaMoritz (330 points)

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1 answer 44 views

How do changes in the atomic configuration affect the electronic and optical properties of perovskite materials, and how can we use quantum calculations to accurately predict these changes?

asked 4 days ago in Quantum Chemistry by SofiaCarandi (650 points)

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1 answer 64 views

How does the change in reaction conditions, such as temperature and pH, affect the rates of electron transfer processes and redox reactions in solution?

asked 4 days ago in Quantum Chemistry by DarbyManske (570 points)

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1 answer 50 views

How do changes in molecular geometry affect the calculation of magnetic properties in molecules and materials using quantum chemistry?

asked 4 days ago in Quantum Chemistry by Marquita53Q8 (470 points)

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1 answer 38 views

How do changes in the ligand structure affect the electronic and magnetic properties of transition metal complexes and how can these changes be predicted using computational methods in quantum chemistry?

asked 4 days ago in Quantum Chemistry by Eartha959739 (410 points)

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1 answer 46 views

What is the electronic configuration and molecular orbital diagram for the carbon monoxide (CO) molecule?

asked 4 days ago in Quantum Chemistry by DanieleSlato (350 points)

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1 answer 31 views

What is the vibrational frequency and infrared spectrum of carbon dioxide molecule using the quantum mechanical approach and how does it compare to the experimental data?

asked 4 days ago in Quantum Chemistry by JorgDesir647 (660 points)

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1 answer 58 views

What is the vibrational frequency and infrared spectrum of the carbon dioxide (CO2) molecule using Quantum Chemistry calculations and which type of vibrational modes does it demonstrate?

asked 4 days ago in Quantum Chemistry by DwayneBoatma (370 points)

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1 answer 46 views

What are the molecular vibrational frequencies and infrared spectra of a carbon dioxide molecule? Using the principles of quantum chemistry, calculate and interpret the IR spectra of CO2, highlighting the key vibrational modes and their respective frequencies.

asked 4 days ago in Quantum Chemistry by JeremyCarr90 (290 points)

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1 answer 44 views

What would be the vibrational frequencies and infrared spectra of a methane (CH4) molecule, calculated using quantum chemistry methods?

asked 4 days ago in Quantum Chemistry by DonThorton4 (370 points)

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1 answer 56 views

How can we calculate the HOMO-LUMO gap and absorption spectrum of a specific conjugated polymer using quantum chemical methods?

asked 4 days ago in Quantum Chemistry by XZYNeva6082 (570 points)

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1 answer 50 views

How do we calculate the electronic and optical properties of perovskite materials using quantum chemistry methods such as density functional theory (DFT) and time-dependent DFT?

asked 4 days ago in Quantum Chemistry by RosalieJeffr (670 points)

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1 answer 45 views

What is the electronic structure and molecular geometry of benzene, and how can it be determined using quantum chemical calculations?

asked 5 days ago in Quantum Chemistry by SuzanneTabor (410 points)

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1 answer 59 views

How do the electronic and optical properties of a nanomaterial change as the size of the nanoparticle is decreased? Using quantum chemistry calculations, determine the relationship between the nanoparticle size and its electronic and optical properties.

asked 5 days ago in Quantum Chemistry by CVRSteffen34 (630 points)

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