MACMoM

• Advanced Catalysis • Molecular Modelling

Master in Advanced Catalysis and Molecular Modelling - MACMoM

@MACMoMUdG

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

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.

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.

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

MACMoM

Curriculum

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

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

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

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!

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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.

MACMoM

N2 Glove-boxes / Solvent Purification N2-Vaccum lines / Flash Chromatography System

Our resources at the Science and Technology Parc

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

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

MACMoM

HPLCs

Solvent Purification

Our resources at the Faculty of Sciences

Lyophilizer

Peptide synthesizer

Microwave

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)

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

MACMoM

Interdisciplinary Research at the

Institute of Computational

Chemistry and Catalysis

Check for our latest

research results at the

Institute Blog

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

characterization Level of theory: B3LYP/cc-pVDZ-PP (In collaboration with Prof. Miquel Solà)

1F_ACN

0.0

TS(1F_ACN

2Fa_ACN)

16.22Fb_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

26.3L1-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-I L1-I

* *

1D, 2D-NMR Monitoring

(Multinuclear, Variable Temperature)

UV-Vis Monitoring

(Variable Temperature)

DFT – Reaction Mechanism

Non Toxic Metals

HIS

HIS

HISHIS

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

MeMe

Me H

Me O

O

Cat (3 mol%)AcOH (150 mol%)H2O2 (2.4 equiv)

CH3CN

NFe OSO2CF3

OSO2CF3NN

Me

N

Me

I. Prat et al, Chem. Eur. J. 2013, 19(6), 1908

2 Tertiary C-H sites

7 Secondary sites

99% yield

(99% ee)

Design of bioinspired selective catalysts of Mn and Fe

for C-H, C=C and water oxidations (CEJ 2013, 19(6), 1908)

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)