Chemika Examenwiki - Gebruikersbijdragen [nl]

Quantum Chemistry

2020-01-26T16:03:24Z

Chrt: /* Monday 13th January 2020 (8:30 am) */

[[Categorie:Machemie]]
==Information on the course==
TBA

==Exam questions==
===Monday 13th January 2020 (8:30 am)===
The exam is open book, you can have your course notes, your exercises and the book "Quantum Chemistry" by Levine with you. You get 4 hours to make the exam. You write everything down and then you go to the professor for oral examination.
====Question 1 (8 of 20 points)====
#Obtain all atomic terms and levels of a d9 configuration.
#Rank them in order of energy and give their relative energies in terms of the one-electron spin-orbit coupling constants.
====Question 2 (4 of 20 points)====
#Show that the 2px and the 2pz functions of hydrogenlike atoms are orthogonal. (Given: real wave function of the 2px and 2pz hydrogenlike orbitals)
#For the ground state of a hydrogenlike atom, show that <R> = 3a/2Z. (Given: value of some difficult integral that you will need to calculate <R>)
====Question 3 (4 of 20 points)====
Given: all atomic states of the ground state configuration of a carbon atom and their energies, and all atomic states of the 1s22s2p3 configuration and their relative energies.
#Comment on the order of the atomic states. (''He expects that you talk about Hund’s rules, when are these valid, when not, talk about order of atomic states with different J values but from the same term…'')
#From the given energy values, estimate the value for ζ2p.
#What spectral transitions are allowed between the ground state and the given excited state? Give the energies of these transitions.
====Question 4 (4 of 20 points)====
By using second-order perturbation theory, obtain the second-order energy correction due to interaction of the 1S0 and 3P0 states of a p2 configuration.
(''You should find the wave functions for both states in form of Slater determinants and calculate the matrix elements of ĤSO using the Condon-Slater rules'')

Biomolecular Modelling

2020-01-23T18:26:55Z

Chrt:

[[Categorie: Mabb]]

== Vakinformatie ==
Biomolecular modelling

ECTS-fiche: https://onderwijsaanbod.kuleuven.be/syllabi/e/G0G79AE.htm

== Examenvragen ==
'''Exam of 21/01/2020'''

1. Describe the different methods for structure prediction and explain in which situation they are used.

2. Differences and similarities between genetic algorithms and monte carlo simulated annealing.

3. You have a set of molecules able to bind a target, but they can not be used as drugs. There is a database of drug-like compounds. You have the structure of the active ligands, of the target but not of the complex. What would you do to find new drugs

4. Rndom question: describe the steps of moelcular dynamics

5. True or false questions:
a. The PDB is the best format to store data of protein-ligand complexes
b. FF for small molecules can not be used for proteins
c. The first step of conjugate gradient is steepest descent

'''Exam of 20/01/2020'''

1. (Oral) Describe Monte Carlo simulation and what it is used for.

2. (Oral)Random question, possible questions are:
#explain the enrichment factor.
#describe the set-up of a MD simulation

3. What is a scoring function and which types are there?

4. You have a set of molecules able to bind a target, but they can not be used as drugs. There is a database of drug-like compounds. You have the structure of the active ligands, of the target but not of the complex. What would you do to find new drugs

5. 4 true or false questions:

a. All FF should have a term for hydrogen bonds.
b. Molecular dynamics is the best method to predict the structure of a protein.
c. The first step in the conjugated gradient method is the same as in the steepest descent.
d. The goal of the lead optimization phase is to increase the potency of the molecule.

Quantum Chemistry

2020-01-13T19:20:18Z

Chrt: /* Exam questions*/

[[Categorie:Machemie]]
==Information on the course==
TBA

==Exam questions==
===Monday 13th January 2020 (8:30 am)===
You get 4 hours to make the exam. You write everything down and then you go to the professor for oral examination.
====Question 1 (8 of 20 points)====
#Obtain all atomic terms and levels of a d9 configuration.
#Rank them in order of energy and give their relative energies in terms of the one-electron spin-orbit coupling constants.
====Question 2 (4 of 20 points)====
#Show that the 2px and the 2pz functions of hydrogenlike atoms are orthogonal. (Given: real wave function of the 2px and 2pz hydrogenlike orbitals)
#For the ground state of a hydrogenlike atom, show that <R> = 3a/2Z. (Given: value of some difficult integral that you will need to calculate <R>)
====Question 3 (4 of 20 points)====
Given: all atomic states of the ground state configuration of a carbon atom and their energies, and all atomic states of the 1s22s2p3 configuration and their relative energies.
#Comment on the order of the atomic states. (''He expects that you talk about Hund’s rules, when are these valid, when not, talk about order of atomic states with different J values but from the same term…'')
#From the given energy values, estimate the value for ζ2p.
#What spectral transitions are allowed between the ground state and the given excited state? Give the energies of these transitions.
====Question 4 (4 of 20 points)====
By using second-order perturbation theory, obtain the second-order energy correction due to interaction of the 1S0 and 3P0 states of a p2 configuration.
(''You should find the wave functions for both states in form of Slater determinants and calculate the matrix elements of ĤSO using the Condon-Slater rules'')

Quantum Chemistry

2020-01-13T19:20:03Z

Chrt: /* Information on the course */

[[Categorie:Machemie]]
==Information on the course==
TBA

==Examenvragen==
===Monday 13th January 2020 (8:30 am)===
You get 4 hours to make the exam. You write everything down and then you go to the professor for oral examination.
====Question 1 (8 of 20 points)====
#Obtain all atomic terms and levels of a d9 configuration.
#Rank them in order of energy and give their relative energies in terms of the one-electron spin-orbit coupling constants.
====Question 2 (4 of 20 points)====
#Show that the 2px and the 2pz functions of hydrogenlike atoms are orthogonal. (Given: real wave function of the 2px and 2pz hydrogenlike orbitals)
#For the ground state of a hydrogenlike atom, show that <R> = 3a/2Z. (Given: value of some difficult integral that you will need to calculate <R>)
====Question 3 (4 of 20 points)====
Given: all atomic states of the ground state configuration of a carbon atom and their energies, and all atomic states of the 1s22s2p3 configuration and their relative energies.
#Comment on the order of the atomic states. (''He expects that you talk about Hund’s rules, when are these valid, when not, talk about order of atomic states with different J values but from the same term…'')
#From the given energy values, estimate the value for ζ2p.
#What spectral transitions are allowed between the ground state and the given excited state? Give the energies of these transitions.
====Question 4 (4 of 20 points)====
By using second-order perturbation theory, obtain the second-order energy correction due to interaction of the 1S0 and 3P0 states of a p2 configuration.
(''You should find the wave functions for both states in form of Slater determinants and calculate the matrix elements of ĤSO using the Condon-Slater rules'')

Quantum Chemistry

2020-01-13T12:58:31Z

Chrt: /* Examenvragen */

[[Categorie:Machemie]]
==Vakinformatie==
TBA

==Examenvragen==
===Monday 13th January 2020 (8:30 am)===
You get 4 hours to make the exam. You write everything down and then you go to the professor for oral examination.
====Question 1 (8 of 20 points)====
#Obtain all atomic terms and levels of a d9 configuration.
#Rank them in order of energy and give their relative energies in terms of the one-electron spin-orbit coupling constants.
====Question 2 (4 of 20 points)====
#Show that the 2px and the 2pz functions of hydrogenlike atoms are orthogonal. (Given: real wave function of the 2px and 2pz hydrogenlike orbitals)
#For the ground state of a hydrogenlike atom, show that <R> = 3a/2Z. (Given: value of some difficult integral that you will need to calculate <R>)
====Question 3 (4 of 20 points)====
Given: all atomic states of the ground state configuration of a carbon atom and their energies, and all atomic states of the 1s22s2p3 configuration and their relative energies.
#Comment on the order of the atomic states. (''He expects that you talk about Hund’s rules, when are these valid, when not, talk about order of atomic states with different J values but from the same term…'')
#From the given energy values, estimate the value for ζ2p.
#What spectral transitions are allowed between the ground state and the given excited state? Give the energies of these transitions.
====Question 4 (4 of 20 points)====
By using second-order perturbation theory, obtain the second-order energy correction due to interaction of the 1S0 and 3P0 states of a p2 configuration.
(''You should find the wave functions for both states in form of Slater determinants and calculate the matrix elements of ĤSO using the Condon-Slater rules'')