Computational Chemistry and Atomic-Scale Analysis
Source: https://www.dtu.dk/english/education/graduate/msc-programmes/applied-chemistry/specialization/computational-chemistry-and-atomic-scale-analysis Parent: https://www.dtu.dk/english/education/graduate/msc-programmes/applied-chemistry
Computational Chemistry and Atomic-Scale Analysis
Physical chemistry provides the general framework for analyzing and understanding the behavior of matter at the molecular level. This specialization will teach you about the key experimental and theoretical approaches, focusing on the quantitative description of the structure, dynamics, and function of molecules.
You will acquire a solid foundation in physical chemistry - which together with your general knowledge on chemistry - will allow you to contribute to applications within all areas of chemistry, including catalysis and drug development.
On the theoretical side, you will learn about the key theories that connect the properties of individual molecules with observables in the laboratory. To that end, you will have a chance to make use of the mathematics you have learned - and more. The solution of problems within physical chemistry makes extensive use of computers – including large-scale scientific computing on the biggest computers around.
On the experimental side, you will get hands-on experience with key methods like spectroscopy and scattering. This includes the new international large-scale facilities like the MAX IV synchrotron beamlines in Lund and the free-electron femtosecond X-ray laser E-XFEL in Hamburg.
This specialization will especially appeal to students who want to acquire strong general competences with a focus on theory, computer simulation, and data analysis.
To complete the specialization, the student must fulfill the following requirements:
- Have passed Polytechnical foundation courses adding up to at least 10 ECTS
- Have passed Programme specific courses adding up to at least 50 ECTS
- Have performed a Master Thesis of at least 30 ECTS within Computational Chemistry and Atomic-Scale Analysis
- Have passed a sufficient number of Elective courses to bring the total number of ECTS of the entire study to 120 ECTS
Mandatory Courses
All mandatory courses under the polytechnic foundation and programme specific courses in the curriculum must be completed, in addition, the following must be fulfilled:
The following core-competence courses are mandatory for the specialization:
| 26231 | Physical Chemistry 3 | 5 | point | Spring F5B (Wed 13-17) |
| 47339 | Solid state and structural chemistry | 5 | point | Autumn E1A (Mon 8-12) |
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Choose 25 ECTS among the rest of the programme-specific courses (prior knowledge equivalent to the BSc courses: 26261 Introduction to Quantum Chemistry and 26235 Applied Computational Chemistry is expected):
| 02452 | Machine Learning | 5 | point | Autumn E4A (Tues 13-17) |
| 26130 | Spectroscopic methods | 5 | point | Autumn E2B (Thurs 8-12) |
| 26236 | Statistical thermodynamics and reaction dynamics | 5 | point | Autumn E4B (Fri 8-12) |
| 26255 | Molecular dynamics and machine learning | 5 | point | Autumn E5A (Wed 8-12) |
| 26263 | Molecular electronic structure methods | 5 | point | Spring F2A (Mon 13-17) |
| 28315 | Applied Colloid and Surface Chemistry | 5 | point | Autumn E5B (Wed 13-17) |
| 47336 | Applications of X-ray and neutron scattering in biology, chemistry, and physics | 5 | point | August |
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Elective Courses
The following courses are proposals for the specialization.
| 10112 | Advanced Quantum Mechanics | 10 | point | Autumn E2 (Mon 13-17, Thurs 8-12) |
| 10200 | The structure and dynamics of materials studied with X-rays and neutrons | 5 | point | Autumn E1B (Thurs 13-17) |
| 10302 | Electronic Structure Methods in Material Physics, Chemistry and Biology | 10 | point | Spring F5 (Wed 8-17) |
| 10304 | Experimental Surface Physics | 10 | point | Spring F3 (Tues 8-12, Fri 13-17) |
| 10339 | Concepts in heterogeneous catalysis and applications to energy conversion | 5 | point | Autumn E3B (Fri 13-17) |
| 28242 | Chemical Kinetics and Catalysis | 5 | point | Autumn E1A (Mon 8-12) |
| 28530 | Transport Processes | 10 | point | Autumn E5 (Wed 8-17) |
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Autumn start - proposed study line
Polytechnical foundation
Programme specific courses
Thesis
Electives
1.Semester
26236\ Statistical thermodynamics and reaction... Statistical thermodynamics and reaction dynamics
5 point
26255\ Molecular dynamics and machine learning
5 point
47339\ Solid state and structural chemistry
5 point
28315\ Applied Colloid and Surface Chemistry
5 point
Electives \ Elective
Shared
42501\ Innovation in Engineering (Polytechnical... Innovation in Engineering (Polytechnical Foundation)
5 point
2.Semester
26231\ Physical Chemistry 3
5 point
26317\ Instrumental Chemical Analysis
5 point
28212\ Polymer Chemistry
5 point
02452\ Machine Learning
5 point
Electives \ Elective
Shared
47336\ Applications of X-ray and neutron... Applications of X-ray and neutron scattering in biology, chemistry, and physics
5 point
3.Semester
26130\ Spectroscopic methods
5 point
12105\ Quantitative methods to assess... Quantitative methods to assess sustainability (Polytechnical Foundation)
5 point
26263\ Molecular electronic structure methods
5 point
28242\ Chemical Kinetics and Catalysis
5 point
Electives \ Elective
5 point
26620\ Chemistry and Innovation
5 point
4.Semester
Thesis \ Master's thesis
30 point
\
Spring start - proposed study line
Polytechnical foundation
Programme specific courses
Thesis
Electives
1.Semester
26231\ Physical Chemistry 3
5 point
28212\ Polymer Chemistry
5 point
02452\ Machine Learning
5 point
26317\ Instrumental Chemical Analysis
5 point
12106\ Quantitative methods to assess... Quantitative methods to assess sustainability (Polytechnical Foundation)
5 point
Electives \ Elective
Shared
2.Semester
26236\ Statistical thermodynamics and reaction... Statistical thermodynamics and reaction dynamics
5 point
47339\ Solid state and structural chemistry
5 point
28315\ Applied Colloid and Surface Chemistry
5 point
26255\ Molecular dynamics and machine learning
5 point
Electives \ Elective
5 point
42500\ Innovation in Engineering (Polytechnical... Innovation in Engineering (Polytechnical Foundation)
5 point
3.Semester
26263\ Molecular electronic structure methods
5 point
26130\ Spectroscopic methods
5 point
10302\ Electronic Structure Methods in Material Physics, Chemistry and Biology
10 point
26620\ Chemistry and Innovation
5 point
47336\ Applications of X-ray and neutron... Applications of X-ray and neutron scattering in biology, chemistry, and physics
5 point
4.Semester
Thesis \ Master's thesis
30 point
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Specializations are merely recommended ways of choosing the courses in the curriculum. Applicants are not admitted to a specialization but to the programme and it is possible to choose among all the courses in the curriculum following the directions given. However, if a specialization has been fulfilled the title of the specialization may be added to the diploma.
Coordinator of specialization
Niels Engholm Henriksen Associate Professor