Resources

The experimental and computational laboratories are fully equipped with all the necessary research tools. The majority of the research laboratories are situated in the Science and Technology Park. It brings together numerous research groups and enterprises from a wide range of fields in the experimental sciences.


Experimental resources

The experimental laboratories are well-prepared for organic and inorganic synthesis and experimental characterization, including a dry solvent purification system and gloveboxes for operation under inert atmosphere. In addition, we have access to common instrumentation of the University’s Technical Research Facilities including CG-MS, HPLC-MS, HRMS, X-Ray Diffraction instruments, Elemental Analysis and NMR.

The IQCC is well-suited with laboratories of chemical synthesis as well as laboratories of instrumentation. Each laboratory is fully equipped with rotavapors, analytical balances, fume hoods with working schlenk lines, magnetic stirrers and vacuum pumps.

Gloveboxes
– Glovebox from MBraun UNIlab with two working positions, connected to a MBraun-SPS-800 Solvent Purification for dispensing ultra-dry solvents (hexane, CH2Cl2, Et2O and THF).
– Glovebox from MBraun UNIlab with one working position.
– Glovebox GP-II-P from Jacomex with two working positions.

Chromatography
– HPLC: Agilent Technologies 1200 HPLC system equipped with a G1315D DAD VL detector and coupled to a 6120 series-quadrupole analyzer
– HPLC: Agilent Technologies 1260 HPLC system equipped with a 1260 Infinity variable wavelength detector
– GC-MS: Agilent Technologies 7890A Gas Chromatograph System equipped with Agilent Technologies 5975C MSD (EI, CI)
– GC-FID: Agilent Technologies 7820A Gas Chromatograph System with 16-sample automatic liquid sampler and a flame ionization detector
– GC-TCD: Agilent Technologies 7820A Gas Chromatograph System with thermal conductivity detector
– Flash chromatography: Agilent Technologies 971-FP Flash Purification System

UV-Vis Spectroscopy
– Cary 60 UV-Vis Agilent Technologies equipped with a cryostat from Unisoku Co.
– Agilent Technologies 8453 UV-Vis (diode array) equipped with a cryostat from Unisoku Co.

Infrared Spectroscopy
– ALPHA FT-IR Spectrometer from Bruker

Mass spectrometry
– Bruker micrOTOF-QII mass spectrometer equipped with a Bruker Cryospray ionization source.
– Bruker Daltonics ESQUIRE6000 Trap LC/MS

Electrochemistry
– Electrochemical Workstation CH-600E series

For more information about instrumentation available at the Universitat de Girona, please refer to the Research and Technical Services (STR).


Computational resources

The computational laboratories have local clusters with computing nodes available (772 CPUs & 4 GPUs), and have had regular access to the Supercomputers of the Consortium of University Services of Catalonia. Moreover, we have had ca. 40 projects of 4 months at the Red Española de Supercomputación for a total of ca. 8 million hours. To handle these facilities, the IQCC has one informatics technician and two laboratory technicians.

The Institute of Computational Chemistry and Catalysis owns a CPU-based cluster called Beta, and some GPU-based computing nodes called BioComp.

IQCC computational resources have been purchased thanks to the FEDER Funds (European Funds for Regional Development) in collaboration with “Ministerio de Economía y Competitividad” of Gobierno de España. In particular, the beta nodes gatchan1-24 and the gamma nodes gatchan25-44 were purchased thanks to the FEDER UNGI08-4E-003 and UNGI10-4E-801 grants, respectively.

The GPU-based nodes have been purchased thanks to the CIG project (DIREVENZYME: 2013-CIG-630978).

Calculation nodes Cores
node7 to node12 (@hpiqc2) 40
gatchan1 to gatchan24 (@hpiqc3) 288
gatchan25 to gatchan44 (@hpiqc4) 320
gatchan45 to gatchan46 (@hpiqc5) 32
TOTAL 680

Beta specifications:
For each gatchan calculation node (nodes from 1 to 24) (beta):
2 x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz and 12mb of cache
12 cores per node (6 per CPU)
880Gb of hard disk for scratch (/sgetmp)
36Gb of memory (@1333mhz)

For each gatchan calculation node (nodes from 25 to 44) (gamma):
2 x Intel(R) Xeon(R) CPU E5-2670 @ 2.60GHz and 20mb of cache
16 cores per node (8 per CPU)
440Gb of hard disk for scratch (/sgetmp)
64Gb of memory (@1600mhz)

BioComp specifications:
The GPU cluster is now composed by two machines with the following specifications:
– Intel i7-4770 V3 processor at 3,4 GHz (3,9 GHz turbo) 4 cores (8 processes)
– 2 Nvidia GTX780 Graphic Cards, 3 GB RAM DDR5, 2304 cores per card
– 16 GB DDR3/1600 Kingston RAM memory
– 2 Satall Seagate Constellation hard drives 7200 rpm 128 Mb 6GB/s ST3000NM0033