1. MACMoM
• Advanced Catalysis • Molecular Modelling
Master in Advanced Catalysis and Molecular Modelling - MACMoM
@MACMoMUdG

2. MACMoM
•Recently approved for the next academic year 2013-14
•Fostered and organized by the Institute of Computaitonal
Chemistry and Catalysis of the University of Girona
•Participation of the academic and research staff of several
research groups of the Institute and the Department of
Chemistry.
•The course will be held at the Facultat de Ciencies and the
Science and technology Parc of the University of Girona
Contact
Dr. Pedro Salvador (coordinator) Dr. Xavi Ribas Dr.Anna Pla
Facts

3. MACMoM
Name MSc in Advanced Catalysis and Molecular Modelling
Field Graduate program of Chemistry
Type Mixed (professional and research )
Organizing unit Institute of Computational Chemistry and Catalysis
Academic management Faculty of Sciences, University of Girona
Workload 60 ECTS
Schedule Full academic year (Oct –Jun). Morning and/or evening
Working-Time regimes Full time. Presential
Language English (100%)
Special requierements
English knowledge equivalent to B2 level of the Common European
Framework of Reference of Languages.
B2.1 level achieved after completion of BSc is also accepted.
General Information
See this course on the University of Girona’s official Master’s programmes website.

4. MACMoM
Formative Milestones
•To provide students with a thorough understanding of catalytic chemistry,
applied in both research and industry.
•The course will provide students with the skills needed to address the
design of new synthesis of products based upon processes catalyzed by
transition metals, integrating the most innovative synthetic routes, and
directing the students towards a more sustainable, efficient and
economical catalytic methodologies. This Master provides also the students
the opportunity to endeavor a more theoretical or computational approach
to the subject.
•The exclusive use of English in this Master allows an understanding of the
terminology surrounding the catalytic chemistry for its use worldwide, a
great help in both research and industry. Also students will be fully
competent in the language both orally and in writing at the end of the
program.

5. MACMoM
Curriculum
Module name ECTS Semester
A1. Fundamentals
A1.1 Fundamentals of Catalysis
A1.2 Fundamentals of Computational Chemistry
12 First
A2. Integrated Theoretical-Experimental Laboratories
A2.1 Structural and Spectroscopic Characterization
A2.2 Reaction Mechanisms
12
First and
Second
A3. Scientific Communication and Technology Transfer 6
First and
Second
A4. Challenges in Modern Organic Synthesis 6 First
B1. New Concepts in Catalysis
B1.1 Sustainable Catalysis
B1.2 Catalysis for Energy Production
8 Second
B2. Advanced Experimental Techniques 4 Unscheduled
B3. Computational Techniques and Programming 4 Second
B4. Design and Simulation of Bioactive Molecules 4 Second
B5. Excited States and Photochemistry 4 Unscheduled
B6. New Tools for Chemical Bonding Analysis 4 Second
B7. External Practices in Industry 8 Second
C. Master Final Project 12 Second

6. MACMoM
Curriculum

7. MACMoM
•Candidates must hold a national diploma awarding the grade of Bachelor's
Degree in a field that is compatible with that of the chosen Master's Degree
course, or an equivalent title.
•The official B.Sc. degree with direct access to the Master is Chemistry.
Students holding related B. Sc. Degrees such as Pharmacy, Biochemistry,
Biotechnology, Chemical Engineering or Material Science can also access
the Master, provided they have proven knowledge in Organic Chemistry,
Chemical Kinetics and Thermodynamics
•English knowledge equivalent to B2 level of the Common European
Framework of Reference of Languages is required. B2.1 level achieved after
completion of B.Sc is also accepted. The Admission Comission can arrange
an interview with the candidates that do not hold the required title in order to
assess whether or not the student will be able to follow the contents of the
course.
Access and admission

8. MACMoM
Research pathway
Master’s Thesis
•Tutored by a research staff member of the IQCC or the Department of
Chemistry.
•Carried out in the research labs of the Science and Technology Parc,
from March to June.
•M.Sc thesis defense in July or September.
•Report : Max 50 pag, 20 min oral presentation. English
Check out for the active research lines of the IQCC
and our latest research results at the Institute Blog

9. MACMoM
For more information see the UdG regulation of internships for masters
• Master Final Project + Optative module B7
•Starting from February 2014.
•Can also be carried out partly at the research labs of the IQCC.
Timespan Second Semester (up to 6 months)
Tutoring Co-tutored
Workplan
Proposed by the company
Available projects will be announced in September.
How to apply
Pre-registration needed. The company will select
candidates before registration period is closed.
I’m interested Contact Master’s Coordinator
http://www.udg.edu/tabid/17329/default.aspx
Professional pathway: Internship with companies

10. MACMoM
I’m interested…what to do?
1. Contact with the Master’s coordinator (master.macmom@udg.edu)
2. Online pre-registration
• 1st period:
• February 15th till June 28th 2013
• Places allocation: 12th July 2013
• Final Registration : 18th to 26th July 2013
• 2on period:
• July 19th till September 13th 2013
• Places allocation: 20th September 2013
• Final Registration : 25th September to 4th October 2013
• Free-registration period
• Up to 15 days past the begining of the course
• No cancellation is possible in this period.
• Extra registration period during February 2014 for modules scheduled
for the 2nd semester.
Begining of
the course!
Ifthereare
vacancies
Ifthereare
yetvacancies

11. MACMoM
Scholarships and Funding
• The IQCC scholarship program
• Several grants awarded to top students to carry out the Master’s research project at
the research labs of the IQCC.
• Pre-registration is necessary for application. Awarded according to CV merits and
interview (videoconference possible) before final registration to the Master.
• Total grant: 1800 €, handed in three payments (begining of the course, end of first
semester, upon completion of the Master’s research project)
• Regular scholarships from the Ministry of Education
• Only for spanish citizens (or EU-citizens with family working in Spain)
• Awarded according to family income criteria. Minimum score in B. Sc. Degree : 6/10.
• Essentially covering the tuition fees
• Scholarship from Generalitat de Catalunya (Grant program AAD)
• Awarded to Master students according to CV merits to provide part-time support to the
academic staff in teaching duties of the B. Sc. programs.
• About 400€/month for 4 months. Separate calls for 1st and 2nd semester,
Additionaly, some 4-year predoctoral research grants associated
to Ph. D studies (FPI program) also cover tuition of the Master.

12. MACMoM
N2 Glove-boxes / Solvent Purification N2-Vaccum lines / Flash Chromatography System
Our resources at the Science and Technology Parc

13. MACMoM
UV-Vis / Cryostat (-100 to +100 ºC)
GC-MS / HPLC-MS
Exact mass MS-TOF /
Cryospray
(-100 ºC to +100 ºC)
ATR-InfraRed
Photochemical reactor
LED / Gas Evolution-Consumption
Our resources at the Science and Technology Parc

14. MACMoM
30 dual-core Xeon/Opteron
TOTAL: 60 cores
Three generations (fourth is on his way) of PC clusters for scientific
supercomputing
HPCC
HPIQC
Beta
12 dual-core +quad-core Opteron
TOTAL: 72 cores
24 dual-socket hexa-core
Parallel environment
TOTAL: 288 cores
Our resources at the Science and Technology Parc

15. MACMoM
HPLCs
Solvent Purification
Our resources at the Faculty of Sciences
Lyophilizer
Peptide synthesizer
Microwave

16. MACMoM
NMR 400 MHz, 300 MHz
( -80 ºC / +100 ºC )
X-Ray Diffractometer
( -150ºC / +25 ºC ) Elemental Analyzer
(C, H, N, S)
Other resources we have access to (Parc UdG)

17. MACMoM
After the last upgrade on
December 2012, MareNostrum
has 48,448 Intel Sandy
Bridge processors in 3,028 nodes,
with more than 94 TB of main
memory and 1.9 PB of disk
storage.
Currently, MareNostrum holds the
36th position in the TOP500 list of
fastest supercomputers in the
world.
MARENOSTRUM
Other resources we have access to

18. MACMoM
Interdisciplinary Research at the
Institute of Computational
Chemistry and Catalysis
Check for our latest
research results at the
Institute Blog

19. Mechanism of the [2+2+2] cycloaddition
reaction: ESI-MS and DFT
(CEJ 2012, 18, 13097–13107)
Catalytic cycle proposed with detected ESI-MS species and CID
characterizationLevel of theory: B3LYP/cc-pVDZ-PP (In collaboration with Prof. Miquel Solà)

20. 1F_ACN
0.0
TS(1F_ACN
2Fa_ACN)
16.2
2Fb_ACN
4.6
L1-F +
[CuI(ACN)4]+ - 3ACN
-4.1
2Fa_ACN
10.0
1Cl_ACN
0.0
TS(1Cl_ACN 
2Cl_ACN)
26.9
2Cl_ACN
26.3
L1-Cl +
[CuI(ACN)4]+ - 3 ACN
24.7
a)
b)
Nucleophilic Aryl Fluorination
(JACS 2011, 133, 19386–19392)
t = 4 min
t = 8 min
t = 16 min
t = 34 min
t = 52 min
t = 70 min
t = 88 min
3.53.63.73.83.94.04.14.24.34.44.54.6 ppm
1Cl
1Cl
std
L1-Cl L1-Cl
L1-I
L1-I
L1-IL1-I
**
1D, 2D-NMR Monitoring
(Multinuclear, Variable Temperature)
UV-Vis Monitoring
(Variable Temperature)
DFT – Reaction Mechanism

21. Non Toxic Metals
HIS
HIS
HIS
HIS
H2O
H2O
Fe
N
N
FeN
N
OR
OR
2+
Clean Oxidants H2O2
Enzyme-like container
Active siteEnzyme
Towards Artificial
Photosynthesis
72% yield
O
H
Me
Me
Me H
Me O
O
Cat (3 mol%)
AcOH (150 mol%)
H2O2 (2.4 equiv)
CH3CN
N
Fe OSO2CF3
OSO2CF3N
N
Me
N
Me
I. Pratet al, Chem. Eur. J. 2013, 19(6), 1908
2 Tertiary C-H sites
7 Secondary sites
Design of bioinspired selective catalysts of Mn and Fe
for C-H, C=C and water oxidations
(CEJ 2013, 19(6), 1908)

22. Cyclic decapeptides
Antibacterial activity
Mechanism of action of BPC194 Rational Design
•Designed and
synthetized
•Best peptide with
enhanced activity
Design and synthesis of biologically active peptides
(Biophys J 2011, 100, 2422)