42.- Type of contribution: Poster
Authors: Rodriguez-Mayorga, M., Via-Nadal, M., Ramos-Cordoba, E., Matito, E
Conference: 16th European Summer School on Quantum Chemistry (ESQC 2017),
Title: Splitting the Coulomb Hole into its Dynamic and Nondynamic Contributions
Place: Palermo (Italy)
Date: September 2017
41.- Type of contribution: Talk
Authors: Via-Nadal, M., Garcia-Borràs, M., Luis, J.M., Matito, E.
Conference: 6th Workshop in European Doctorate of Theoretical Chemistry and Computational Modelling (TCCM)
Title: Reactivity Indices for Diels-Alder Regioselectivity Prediction in Fullerenes
Place: Barcelona
Date: September 2017
40.- Type of contribution: Talk
Authors: Rodriguez-Mayorga, M., Via-Nadal, M., Ramos-Cordoba, E., Matito, E
Conference: 11th European Conference on Theoretical and Computational Chemistry (EUCO-TCC)
Title: Splitting the Coulomb Hole into its Dynamic and Nondynamic Contributions
Place: Barcelona
Date: September 2017
39.- Type of contribution: Poster
Authors: Rodriguez-Mayorga, M., Via-Nadal, M., Ramos-Cordoba, E., Matito, E
Conference: 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC)
Title: Splitting the Coulomb Hole into its Dynamic and Nondynamic Contributions
Place: Munich (Germany)
Date: August 2017
38.- Type of contribution: Invited Lecture
Authors: Via-Nadal, M., Garcia-Borràs, M., Luis, J.M., Matito, E.
Conference: 1st International Vigo Meeting in Advanced Computational Chemistry (IViMACC)
Title: Reactivity Indices for Diels-Alder Regioselectivity Prediction in Fullerenes
Place: Vigo (Spain)
Date: June 2017
37.- Type of contribution: Invited Lecture
Authors: Matito E., Rodriguez-Mayorga M., Solà M., Salvador P., Ramos-Cordoba E.
Conference: ChemBond 2016
Title: The Bonding Description of the Harpoon Mechanism
Place: Dresden (Germany)
Date: 29 November 2016

36.- Type of contribution: Poster
Authors: Rodriguez-Mayorga M.
Conference: ChemBond 2016
Title: Breaking Bond from an Intracule Prespective
Place: Dresden (Germany)
Date: 29 November 2016

35.- Type of contribution: Invited Lecture
Authors: Grande-Aztatzi, R.
Conference: Transborder Theoretical Chemistry Days
Title: Coordination of Al(III) in peptides from neurofilament proteins
Place: Bayonne (France)
Date: 9-10 November 2016

 

34.- Type of contribution: Invited Lecture
Authors: Piris, M.
Conference: Transborder Theoretical Chemistry Days
Title: NOF Theory: an alternative to DFT
Place: Bayonne (France)
Date: 9-10 November 2016

 

33.- Type of contribution: Invited Lecture
Authors: Mitxelena, J.
Conference: Transborder Theoretical Chemistry Days
Title: Analytic gradients for Natural Orbital Functional Theory
Place: Bayonne (France)
Date: 9-10 November 2016

 

32.- Type of contribution: Invited Lecture
Authors: Matito E.
Conference: Transborder Theoretical Chemistry Days
Title: Electron Correlation Measures in Method Development
Place: Bayonne (France)
Date: 9-10 November 2016

 

31.- Type of contribution: Invited Lecture
Authors: Matxain, J. M.
Conference: Transborder Theoretical Chemistry Days
Title: Computational Chemistry Applied to: Nanoclusters, Polymers, Biochemistr
Place: Bayonne (France)
Date: 9-10 November 2016

 

30.- Type of contribution: Invited Talk
Authors: Jon M. Matxain
Conference: Energy, Materials and ogy (EMN Theory)
Title:  Disulfide-based organic compounds for the design of improved self-healing materials
Place: Las Vegas (USA)
Date: 10-14 October, 2016

29.-Type of contribution: Invited Lecture
Authors: Mujika, J. I.
Conference: 1st International Caparica Conference in Splicing (Splicing2016)
Title: Insights into protein splicing reaction steps by means of computational chemistry
Place: Caparica, Portugal
Date: 12-14 September 2016

 

28.- Type of contribution: Invited Lecture
Authors:
Casanova, D.
Conference:
Physical-Theory Seminar
Title:
Computational studies of photophysical phenomena in molecules and aggregates
Place:
Los Angeles (United States)
Date:
4 September 2016

 

27.- Type of contribution: Invited Lecture
Authors: Grabowski, S. J.
Conference: International Conference on the Coordination and Organometallic Chemistry of Germanium, Tin and Lead (ICCOC-GTL 2016)
Title: Tetrel bond – towards hypervalency
Place: Pardubice (Czech Republic)
Date:28 August-2 September 2016

 

26.- Type of contribution: Invited Lecture
Authors: Matito E., Rodriguez-Mayorga M., Solà M., Salvador P., Ramos-Cordoba E.
Conference: ISTCP-2016
Title: Bonding Description of the Harpoon Effect
Place: Dakota (USA)
Date: 17-22 July 2016

25-Type of contribution: Invited Lecture
Author: Jesus M. Ugalde
Congress: International Conference on Chemical Bonding
Title: Structural and Optical properties of Naked and Passivated Al5Au5 Bimetallic Nanocluster
Place: Kauai, Hawaii (USA)
Date: July 14 – 18, 2016

24.- Type of contribution: Invited Lecture
Authors: Matito E., Rodriguez-Mayorga M., Ramos-Cordoba E., Feixas F.
Conference: 16th International Conference Computational and Mathematical Methods in Science and Engineering
Title: Benchmarking of 3-RDM approximations using the harmonium atom.
Place: Cadiz (Spain)
Date: 5 July 2016

 

23.- Type of contribution: Oral Communication
Authors: Grabowski, S. J.
Conference: 42nd International Conference on Coordination Chemistry, ICCC2016
Title: Activation and cleavage of dihydrogen at a single sulphur and other non-metal centres
Place: Brest (France)
Date:3-8 July 2016

 

22.- Type of contribution: Attendant
Authors:
Casademont, I.
Conference:
XXXII Annual Meeting of the Reference Network in Theoretical and Computational Chemistry
Place:
Barcelona
Date:
4-5 July 2016

 

21.- Type of contribution: Poster
Authors
: Mitxelena, J.
Conference: 10th conference on Electronic Structure: Principles and Applications (ESPA)
Title: Molecular Electric Moments by using Natural Orbital Functional Theory
Place: Castelló (Spain)
Date: 28 June – 1 July 2016

 

20.- Type of contribution: Invited Lecture
Authors
: Matxain, J. M.
Conference: 10th conference on Electronic Structure: Principles and Applications (ESPA)
Title: Aluminum and Aluminum-Gold Nanoparticles
Place: Castelló (Spain)
Date: 28 June – 1 July 2016

 

19.- Type of contribution: Poster
Authors
: Formoso, E.
Conference: 10th conference on Electronic Structure: Principles and Applications (ESPA)
Title: Aluminum speciation in biological systems
Place: Castelló (Spain)
Date: 28 June – 1 July 2016

 

18.- Type of contribution: Oran Communication
Authors
: Mujika, J. I.
Conference: 10th conference on Electronic Structure: Principles and Applications (ESPA)
Title: Characterizing Free Volume Voids in Lipid Membranes Combining Experimental and Computational Techniques
Place: Castelló (Spain)
Date: 28 June – 1 July 2016

 

17.- Type of contribution: Poster
Authors
: Uranga, J.
Conference: 10th conference on Electronic Structure: Principles and Applications (ESPA)
Title: Protein Backbone degradation via ·OH mediated oxidation
Place: Castelló (Spain)
Date: 28 June – 1 July 2016

 

16.- Type of contribution: Poster
Authors
: Grande-Aztatzi, E.
Conference: 10th conference on Electronic Structure: Principles and Applications (ESPA)
Title: Structural and optical properties of the naked and passivated Al5Au5 bimetallic nanocluster
Place: Castelló (Spain)
Date: 28 June – 1 July 2016

 

15.- Type of contribution: Poster
Authors
: Casademont, I.
Conference: 10th conference on Electronic Structure: Principles and Applications (ESPA)
Title: New Cu-based Dyes for Application in Dye Sensitized Solar Cells (DSSC), Organic Light Emitting Diodes (OLEDs) and water splitting
Place: Castelló (Spain)
Date: 28 June – 1 July 2016

 

14.- Type of contribution: Poster
Authors
: Rodriguez-Mayorga M.
Conference: 10th conference on Electronic Structure: Principles and Applications (ESPA)
Title: Steeplechase for 2-RDM Approximations
Place: Castelló (Spain)
Date: 28 June – 1 July 2016

 

13.- Type of contribution: Invited Lecture
Authors
: Matito E.
Conference: 10th conference on Electronic Structure: Principles and Applications (ESPA)
Title: Separation of Dynamic and Nondynamic Correlation
Place: Castelló (Spain)
Date: 28 June – 1 July 2016

 

12.- Type of contribution: Invited Lecture
Authors: Piris, M.
Conference: 8th Molecular Quantum Mechanics
Title: The role of the inter-pair electron correlation in Natural Orbital Functional Theory
Place: Uppsala (Sweden)
Date: 26 June – 1 July 2016

 

 11.- Type of contribution: Invited (Plenary) Lecture
Authors: Grabowski, S. J.
Conference: Modeling and Design of Molecular Materials 2016
Title: Tetrel bond as a preliminary stage of S N 2 reaction
Place: Wrocław (Poland)
Date: 26-29 June 2016

 

10.- Type of contribution: Oral Communication
Authors: R. Grande-Aztatzi, E. Formoso, J. M. Mercero, J. M. Matxain, S. Grabowski, J. M. Ugalde
Conference: IPolymorphs. Novel routes to inorganic polymorphs
Title: Al5Au5 clusters and their assambly using ionic liquids
Place: Donostia (Spain)
Date: 22-24 June 2016

 

9.- Type of contribution: Organizer
Authors: Matxain, J. M.
Conference: IPolymorphs. Novel routes to inorganic polymorphs
Title: –
Place: Donostia (Spain)
Date: 22-24 June 2016

 

8.- Type of contribution: Invited Lecture
Author:
Mario Piris
Congress:
9th International Meeting on Photodynamics and related aspects
Title:
The role of inter-pair electron correlation in NOF Theory
Place: Mendoza (Argentina)
Date: 9-13 May 2016

 

7.-Type of contribution: Invited Lecture
Authors: Matito E., Postils V., El-Bakouri O., Sitkiewicz S., Garcia-Borràs M., Contreras-Garcia J.,
Feixas F., Solà M., Luis J.M.
Conference: Solvay Workshop on “Conceptual Quantum Chemistry: Present Aspects and Challenges for the Future”
Title: Characterization and Identification of Molecular Electrides.
Place: Brussels (Belgium)
Date: 4-8 April 2016

 

6.- Type of contribution: Invited Lecture
Authors:
Casanova, D.
Conference:
UC Riverside Chemistry Seminar
Title:
Computational studies of photophysical phenomena in molecules and aggregates
Place:
Riverside (United States)
Date:
1 April 2016

 

5.- Type of contribution: Poster
Authors: Matxain, J. M.
Conference: 251st American Chemistry Society National Meeting
Title: Disulfide-based organic compounds for the design of improved self-healing materials
Place: San Diego (United States)
Date: 13-17 March 2016

 

4.- Type of contribution: Poster
Authors: Casanova, D.
Conference: 251st American Chemistry Society National Meeting
Title: Bright Fission: Singlet Fission into a Pair of Emitting States
Place: San Diego (United States)
Date: 13-17 March 2016

3. Type of contribution: Invited Lecture
Author:
Mario Piris
Congress:
Kobe workshop for material design on strongly correlated electrons in molecules and materials
Title:
Natural Orbital Functional Theory: an alternative to DFT
Place: Kobe (Japan)
Date: February 17-18

 

2.- Type of contribution: Invited Lecture
Authors:
Casanova, D.
Conference:
Optoelectronics Seminar
Title:
Computational studies of photophysical phenomena in molecules and aggregates
Place:
Cambridge (United Kingdom)
Date:
28 January 2016

1.- Type of contribution: Invited Lecture
Authors:
Casanova, D.
Conference:
XII Jornadas Científicas del Instituto Universitario de Materiales de Alicante (IUMA)
Title:
Electronic structure studies and applications of singlet exciton fission
Place:
Alicante (Spain)
Date
21-22 January 2016

 

2015 Talks, conference contributions & assistance

29. Type of contribution: Invited Lecture
Author:
Jesus M. Ugalde
Congress:
The International Chemical Congress of Pacific Basin Societies 2015
Title:
Electron-pair distribution functions for electron correlation studies
Place: Honolulu, Hawaii, USA
Date: December 15 – 20, 2015

 

28. Type of contribution: Contributed Talk
Author:
 Andreas Heidenreich
Congress
Clustertreffen 2015
Title: 
Efficiency of dopant-induced ignition of helium nanodroplets
Place: Lindow (Germany)
Date: September 20-25

 

27. Type of contribution: Invited (plenary) lecture
Author:
S. J. Grabowski
Congress:
Modeling Interactions in Biomolecules VII
Title:
Protonation of alkanes by carborane superacids – towards the topological acidity scale
Place: Prague (Czech Republic)
Date: September 14-18

 

26. Type of contribution: Contributed Talk
Author: Andreas Heidenreich
Congress
3rd International Conference on Correlation Effects in Radiation Fields (CERF15)
Title: 
Efficiency of dopant-induced ignition of helium nanodroplets
Place: Rostock (Germany)
Date: September 13-18

 

25. Type of contribution: Contributed Talk
Author:
 Mario Piris
Congress
PSI-K 2015 Conference (Psi-K 2015)
Title: 
Towards an N-representable 1-RDM theory
Place: Donostia
Date: September 6 – 10

 

24. Type of contribution: Oral communication.
Author: Mauricio Rodríguez-Mayorga
Congress: 16th International Conference on Density Functional Theory and its Applications
Title: On the effect of electron correlation in 3-RDM approximations
Place: Debrecen, Hungary.
Date: August 31 – September 4.

 

23. Type of contribution: Oral communication.
Author:
Eloy Ramos-Cordoba
Congress:
16th International Conference on Density Functional Theory and its Applications
Title: Understanding and quantifying electron correlation
Place:Debrecen, Hungary.
Date: August 31 – September 4

 

22. Type of contribution: Oral Communication
Author: Eduard Matito
Conference: 16th International Conference on Density Functional Theory and its Applications
Title: Harmonium atom as a calibration and development tool in DFT
Place: Debrecen, Hungary
Date: August 31 – September 4

 

21. Type of contribution: Invited Lecture
Author: Jesus M. Ugalde
Congress: International Conference on Computational and Experimental Engineering and Sciences
Title: Structural and Optical Properties of the Naked and Passivated Al5Au5 Bimetallic Nanocluster
Place: Reno, Nevada, USA
Date: July 20 – 24

 

20. Type of contribution: Poster
Author: Mauricio Rodríguez-Mayorga
Congress: Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials
Title: Selective hybridization, a path for DFT evolution
Place: Berlin, Germany
Date: July 13 – 23

 

19. Type of contribution: oral communication
Author: S. J. Grabowski
Congress: Third EuCheMS Inorganic Chemistry Conference
Title: Splitting of hydrogen by activation at a single non-metallic center
Place: Wrocław (Poland)
Date: June 28 – July 1

 

18. Type of contribution: Invited Lecture
Author: Jesus M. Ugalde
Congress: International Conference on Chemical Bonding
Title: Aromaticity in Small Inorganic Rings. A “stretch” or a “gizmo” ?
Place: Kauai, Hawaii, USA
Date: July 2 – 6

 

17. Type of contribution: Invited Lecture
Author:
 Mario Piris

Congress
10th Seminars of Advanced Studies on Molecular Design and Bioinformatics (SEADIM 10)
Title: 
Towards an N-representable 1-RDM theory
Place: Varadero, Cuba
Date: June 23 – 28

 

16. Type of contribution: Invited Lecture

Author: David Casanova
Conference: Singlet fission workshop
Title: Singlet fission into a pair of bright states
Place: Lyons, Colorado, USA
Date: June 20 – 23

15. Type of contribution: Invited Lecture
Author: Eduard Matito
Conference: 15th V.A. Fock Meeting on Quantum and Computational Chemistry
Title: New Measures of Dynamic Electron Correlation in Terms of Natural Orbitals and Their Occupancies
Place: Vladivostok (Russia)
Date: June 19 – 24

14. Type of contribution: Invited Lecture
Author: Jesus M. Ugalde
Congress: Math/Chem/Comp (Mathematics, Chemistry, Computers
Title: Quantum Molecular Dynamical Studies of the Li(+)-Ferrocene Complex
Place: Dubrovnik, Croatia
Date: June 12 – 19

 

13. Type of contribution: Poster
Author:
 Mario Piris
Congress: 
The 15th International Congress of Quantum Chemistry (ICQC 15)
Title: Towards an N-representable Natural Orbital Functional Theory
Place: Beijing, China
Date: June 8 – 13

 

12. Type of contribution: Poster
Author: David Casanova
Conference: The 15th International Congress of Quantum Chemistry (ICQC 15)
Title: Tetraradical characterization through electronic structure calculations: theory and examples
Place: Beijing, China
Date: June 8 – 13

11. Type of contribution: Poster
Author:
Jon M. Matxain
Congress:
7th International Theoretical Biophysics Symposium (THEOBIO 2015)
Title:
Attack of OH radical to the OH- and S-containing amino acids
Place: Cagliari, Italia
Date: June 8 – 12.

 

10. Type of contribution: Poster
Author: Elena Formoso
Congress: 7th International Theoretical Biophysics Symposium (THEOBIO 2015)
Title: 
Effect of Al(III) on coenzyme NADH in solution
Place: Cagliari, Italy
Date: June 8 – 12

 

9. Type of contribution: Oral Communication
Author: Jon I. Mujika
Congress: 7th International Theoretical Biophysics Symposium (THEOBIO 2015)
Title:  Understanding by means of quantum chemistry how Aluminum is coordinated to an Amyloid Ab peptide.
Place: Cagliari, Italy
Date: June 8 – 12

 

8. Type of contribution: Invited Lecture
Author:
 Mario Piris

Congress: 
Recent Advances in Electronic Structure Theory (RAEST 2015)
Title: Towards an N-representable NOF theory
Place: Nanjing, China
Date: June 1 – 6

 

7. Type of contribution: Flash Communication
Author: Eduard Matito
Congress: Recent Advances in Electronic Structure Theory (RAEST 2015)
Title: Understanding and Quantifying Electron Correlation
Place: Nanjing (China)
Date: June 1 – 6

 

6. Type of contribution: Poster
Author: David Casanova
Conference: Recent Advances in Electronic Structure Theory (RAEST 2015)
Title: Recent advances within the restricted active space configuration interaction spin flip method
Place: Nanjing, China
Date: June 1 – 6

 

5. Type of contribution: Attendance 
Author:
Eloy Ramos-Cordoba
Congress: Workshop on “Advances on electronic structure theory
Place: Paris, France.
Date: April 27 – 29.

 

 4. Type of contribution: Invited Lecture

Author: David Casanova
Conference: Modeling photoactive molecules
Title: Electronic structure studies on singlet exciton fission
Place: Nantes, France
Date: April 21 – 24

3. Type of contribution: Keynote Speaker
Author:
Jon M. Matxain
Congress:
ImagineNano 2015.
Title:
Novel Solid Polymorphs by Self-Assembling of Nanoclusters
Place: Bilbao
Date: March 10 – 13.

 

2. Type of contribution: Oral Communication
Author: Elena Formoso
CongressThe Eleventh Keele Meeting on Aluminium: The Natural History of Aluminium, past, present, future
Title: 
Effect of Al(III) on coenzyme NADH in solution
Place: Lille, France
Date: 28 February- 4 March

 

1. Type of contribution: Oral Communication
Author: Jon I. Mujika
CongressThe Eleventh Keele Meeting on Aluminium: The Natural History of Aluminium, past, present, future
Title:  Identifying Aluminum Binding Sites in Amyloid Ab peptide by Means of Computational Chemistry
Place: Lille, France
Date: 28 February – 4 March

2014 Talks, conference contributions & assistance

19. Type of contribution: Invited Plenary Lecture
Author:
Mario Piris
Congress:
XL Congreso de Químicos Teóricos de Expresión Latina (QUITEL 2014),
Title:
N-representable 1-RDM Theory
Place: Isla San Cristobal, Ecuador
Date: November 23-30.

18. Type of contribution: Invited Conference
Author:
Jesus M. Ugalde
University/Institution: Universidad de Santiago de Chile (USACH)
Title:
Quantum dot photoactivation by electron transfer. Insights from DFT and TDDFT calculations
Place: Santiago de Chile, Chile
Date: October 10.

17. Type of contribution: Invited Conference
Author: Jon M. Matxain
University/Institution: Universidad de Santiago de Chile (USACH)
Title: Novel Solid Polymorphs by Self-Assembling of Nanoclusters
Place: Santiago de Chile, Chile
Date: October 10.

16. Type of contribution: Invited Lecture
Author:
Jesus M. Ugalde
Congress
10th Trienial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2014)
Title:
Quantum dot photoactivation by electron transfer. Insights from DFT and TDDFT calculations
Place: Santiago de Chile, Chile
Date: October 5-10.

15. Type of contribution: Invited Lecture
Author:
Mario Piris
Congress
10th Trienial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2014)
Title: 
Interacting Pairs in Natural Orbital Functional Theory
Place: Santiago de Chile, Chile
Date: October 5-10.

14. Type of contribution: Invited Lecture
Author: Jon M. Matxain
Congress: 10th Trienial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2014)
Title: Novel Solid Polymorphs by Self-Assembling of Nanoclusters
Place: Santiago de Chile, Chile
Date: October 5-10.

13. Type of contribution: Invited Lecture
Author: Mario Piris
Congress: New Approaches in Theoretical Chemistry
Title: PNOF6: A model of interacting pairs in NOF theory
Place: Santiago de Chile, Chile
Date: October 2-4.

12. Type of contribution: Invited Lecture
Author: Mario Piris
Congress: Current Topics in Theoretical Chemistry (CTTC 2014)
Title: NOF theory as an alternative to DFT
Place: Nha Trang, Vietnam
Date:July 25-29.

11. Type of contribution: Oral communication
Author: Slawomir J. Grabowski
Congress: IMEBORON XV meeting
Title: From hypovalency to hypervalency – boron and other triel Lewis acid centers
Place :
Prague (Czech Republic)
Date:
August 24 – 28.

10. Type of contribution: Invited Lecture
Author: David Casanova
Congress: Quantum Days in Bilbao
Title: Singlet fission for solar energy conversion. A theoretical insight
Place: Bilbao
Date:July 15-16.

9. Type of contribution:
Author:
Jesus M. Ugalde
Congress

Title:
From Theory to Applications
Place :
Girona
Date:
June 30 – July 4

8. Type of contribution:
Plenary Lecture
Author:
Slawomir J. Grabowski
Congress:
VI-th conference on “Modeling and Design of Molecular Materials 2014”
Title:
σ-hole bond versus hydrogen bond in simple complexes and large clusters
Place :
Kudowa Zdroj (Poland)
Date:
June 29 – July 3

7. Type of contribution: Plenary Lecture
Author:
Jesus M. Ugalde
Congress: XXX Reunió de la Xarxa de Referència de Química Teòrica i Computacional
Title:
Quantum Dot Photoactivation by Electron Transfer. Insights from DFT and TDDFT calculations.
Place :
Barcelona
Date:
June, 25-28.

6. Type of contribution: Poster
Author: David Casanova
Congress: Singlet Fission Workshop
Title: Computational tools for the electronic structure study of singlet fission
Place: Lyons, Colorado (USA)
Date:
June 21-24.

5. Type of contribution: Invited Lecture
Author:
Jon I. Mujika
Congress:
1st BCAM Workshop on Nonlinear dynamics In Biological Systems
Title: Molecular Dynamics Simulations: an Useful Tool to Investigate the Metal Release Mechanism from Serum Transferrin Protein
Place : Bilbao
Date:
June, 19-20.

4. Type of contribution: Invited Lecture
Author:
Elena Formoso
Congress:
1st BCAM Workshop on Nonlinear dynamics In Biological Systems
Title: Pulling Back the Curtain on the Adenylate Kinase Functional Mechanism
Place : Bilbao
Date:
June, 19-20.

3. Type of contribution: Oral Communication
Author:
Ivan Infante
Congress:
NaNaX 6
Title: The importance of quantum chemistry in modeling the surface processes of quantum dots
Place : Bad Hofgastein (Austria)
Date:
May, 18-23.

2. Type of contribution: Assistance
Author:
Elena Formoso
Congress: 
Long time dynamics from short time simulations
Title: 
Place : Lugano (Switzerland)
Date: 
March, 12-14.

1. Type of contribution: Invited Lecture at Universität München (LMU)
Author: Xabier Lopez
Title: Aluminum in Biological Environments: A Computational Approach
Place: München
Date: February, 17.

2013 Talks and conference contributions

———-

23. Type of contribution: Invited Speaker
Author: Jesus M. Ugalde
Congress:
4th Workshop on Computational Materials Science
Title: Computational studies on the biochemistry of the aluminum cation
Place: Merida, Mexico.
Date: December 10-11, 2013

———-

22. Type of contribution: Invited Lecture
Author: Mario Piris
Congress:
 Symposium in honor of Norman H. March
Title: The intra-pair and inter-pair electron correlation in NOFT
Place: Namur, Belgium
Date: November 21-23, 2013

———-

21. Type of contribution: Invited Lecture
Author: 
Mario Piris
Congress:
 Seminario Físico-Química en América Latina (FQAL)
Title: Second-order perturbative corrections in Natural Orbital Functional Theory
Place: Iguazú, Brazil.
Date: October 14-16, 2013

———-

20. Type of contribution: Invited Lecture
Author: 
Jon M. Matxain
Congress:
 Materials Science and Engineering 2013
Title: Self-assembling Endohedrally Doped CdS Nanoclusters. New Porous Solid Phases of CdS
Place: Las Vegas, USA
Date: October 7-9, 2013

———-

19. Type of contribution: Invited Lecture
Author: 
Andreas Heidenreich
Congress:
 Clustertreffen 2013
Title: Coulomb explosions of doped helium clusters
Place: Herzogenhorn, Black Forest (Germany)
Date: October 6-11, 2013

———-

18. Type of contribution: Oral contribution
Author: 
Andreas Heidenreich
Congress
Brandt Ritchie Workshop
Title: Coulomb explosions of doped helium clusters
Place: Donostia
Date: October 1-4, 2013

———-

17. Type of contribution: Plenary Lecture
Author: 
Jesus M. Ugalde
Congress:
 VIIIth Congress of the International Society of Theoretical Chemical Physics
Title: Natural Orbital Functional Theory of the Molecular Electronic Structure
Place: Budapest, Hungary
Date: August 25-31, 2013

———-

16. Type of contribution: Oral Communication
Author: 
Mario Piris
Congress:
 VIIIth Congress of the International Society of Theoretical Chemical Physics
Title: PNOF5-PT2: A useful method for dealing with strongly correlated systems
Place: Budapest, Hungary
Date: August 25-31, 2013

———-

15. Type of contribution: Invited Lecture
Author: 
Mario Piris
Congress:
 9th Seminars of Advanced Studies on Molecular Design and Bioinformatics: Energy (SEADIM9)
Title: New Advances in Natural Orbital Functional Theory: PNOF5-PT2
Place: Varadero, Cuba
Date: July 7-12, 2013

———-

14. Type of contribution: Plenary Lecture
Author: 
Slawomir J. Grabowski
Congress:
 Workshop on Topological Approaches to Intermolecular Interactions
Title: Non-covalent interactions: characterstics and mechanisms of formation – the topological approach
Place: Faculte de Chimie – UPMC Univ. Paris, Paris, France
Date: June 26-28, 2013

———-

13. Type of contribution: Invited Lecture
Author: 
Jon I. Mujika
Congress:
 Theoretical Biophysics Symposium 2013
Title: Protein Splicing: an Ancient Efficient Self-Catalytic Process
Place: Goteborg, Sweden
Date: June 24-27, 2013

———-

12. Type of contribution: Invited Lecture
Author: 
Jon M. Matxain
Congress:
 Theoretical Biophysics Symposium 2013
Title: Computational Study of the Attack of OH Radicals on Aromatic Aminoacids
Place: Goteborg, Sweden
Date: June 24-27, 2013

———-

11. Type of contribution: Poster
Author: 
Jon Uranga
Congress:
 Theoretical Biophysics Symposium 2013
Title: OH Radical Attack on amino acid side chains
Place: Goteborg, Sweden
Date: June 24-27, 2013

———-

10. Type of contribution: Poster
Author: 
Xabier Lopez
Congress:
 Theoretical Biophysics Symposium 2013
Title: Pro-oxidant activity of aluminum through Al-Superoxide formation
Place: Goteborg, Sweden
Date: June 24-27, 2013

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9. Type of contribution: Invited Lecture
Author:
Slawomir J. Grabowski
Title:
Does σ-hole concept explain satisfactory non-covalent interactions?
Place: UPMC Univ. Paris 06, UMR 7075, Laboratoire de Dynamique, Interactions et Réactivité (LADIR), Paris, France.
Date: June 19, 2013

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8. Type of contribution: Plenary Lecture
Author: 
Slawomir J. Grabowski
Congress:
 XX Conference of the Serbian Crystallographic Society
Title: Non-covalent interactions – theoretical insights and experimental evidences
Place: Avala, Belgrade, Serbia
Date: June 13-15, 2013

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7. Type of contribution: Poster
Author: 
Mario Piris
Congress:
 7th Molecular Quantum Mechanics
Title: Recent Developments in Natural Orbital Functional Theory: PNOF5-PT2
Place: Lugano, Switzerland
Date: June 2-7, 2013

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6. Type of contribution: Oral Communication
Author: Jon I. Mujika
Congress: The Tenth Keele Meeting on Aluminium
Title: Unveiling the coordination of aluminium to amyloid-ββ peptide with computational chemistry.
Place: Winchester, England
Date: Feb 23-27, 2013

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5. Type of contribution: Invited Lecture
Author:
Xabier Lopez
Congress:
The Tenth Keele Meeting on Aluminium
Title:
Can Al(III) promote the Fenton reaction and oxidative stress?
Place: Winchester, England
Date: Feb 23-27, 2013

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4. Type of contribution: Invited Lecture
Author: Jesus M. Ugalde
Congress: The 53rd Sanibel Symposium
Title:  Density Matrix Functional Theory of the Molecular Electronic Structure
Place: Sanibel, USA
Date: Feb 17-22, 2013

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3. Type of contribution: Invited Lecture at the University of Girona
Author: Fernando Ruipérez
Title: Structure and bonding in transition metal containing systems: natural orbital functional and wavefunction-based studies
Place: Girona
Date: Jan 17, 2013

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2. Type of contribution: Invited Lecture at the University of Girona
Author: Jon M. Matxain
Title: Natural Orbital Functional Theory Applied to Biologically relevant systems: Oxydative Stress in Amino Acid Side Chains
Place: Girona
Date: Jan 17, 2013

———-

1. Type of contribution: Invited Lecture at the University of Girona
Author: Mario Piris
Title: Natural Orbital Functional Theory of the molecular structure
Place: Girona
Date: Jan 15, 2013

2012 Talks and conference contributions

 

24. Type of contribution: Invited Lecture
Author: E. Jimenez Izal
Congress: XI Reunión mexicana de fisicoquímica teórica
Title: Diseño de sólidos nanoporosos basados en nanoclusters CdS dopados endohédricamente
Place: Toluca de Lerdo (México)
Date: Nov 8-10, 2012

23. Type of contribution: Invited Lecture
Author: J. M. Azpiroz
Congress: XI Reunión mexicana de fisicoquímica teórica
Title: Estudio ab initio de Nanoestructuras Semiconductoras II-VI
Place: Toluca de Lerdo (Mexico)
Date:  Nov 8-10, 2012

22. Type of contribution: Invited Lecture
Author: M. Piris
Congress: 7th International Meeting on Photodynamics
Title: Recent Developments in the Density Matrix Functional Theory
Place: Sao Paulo (Brazil)
Date:  October 14-20, 2012

21. Type of contribution: Invited Lecture
Author: A. Heidenreich
Congress: The 240 Conference
Title: Laser energy deposition in nanodroplets and nuclear fusion driven by Coulomb explosion
Place: Chicago (USA)
Date:  September 13, 2012

20. Type of contribution: Oral Presentation
Author: S. J. Grabowski
Congress: ICPOC21: 21st IUPAC International Conference on Physical Organic Chemistry
Title: The Hydrogen and Halogen Bond Interactions in Terms of Bent ́s Rule
Place: Durham (United Kingdom)
Date:  September 9-13, 2012

19. Type of contribution: Invited Lecture
Author: E. Jimenez-Izal
Congress: Modelling realistic inorganic nanostructures: bridging the gap between theory and experiment
Title: Designed porous solids based on endohedrally doped CdS nanoclusters
Place: Zaragoza
Date:  September 5-7, 2012

18. Type of contribution: Poster
Author: J. M. Azpiroz
Congress: Modelling realistic inorganic nanostructures: bridging the gap between theory and experiment
Title: First Principles Study on II-VI Semiconductor Nanostructures
Place: Zaragoza
Date: September 5-7, 2012

17. Type of contribution: Invited Lecture
Author: J. M. Ugalde
Congress: Theory and Applications of Computational Chemistry, TACC-2012
Title: Density Matrix Functional Theory of the Molecular Electronic Structure
Place: Pavia (Italy)
Date:  September 2-7, 2012

16. Type of contribution: Invited Lecture
Author: M. Piris, J.M. Matxain, X. Lopez, F. Ruipérez, J. Uranga, G. Merino, J. M. Mercero, E. Matito, J. M. Ugalde
Congress: Workshop on ab initio Valence Bond Theory
Title: The Molecular Orbitals in Natural Orbital Functional Theory
Place: Paris (France)
Date: July 16-20, 2012

15. Type of contribution: Invited Lecture
Author: J. M. Ugalde
Congress: Girona Seminars
Title: Recent Advances in the Biochemistry of Aluminium (III)
Place: Girona
Date:  July 2-5, 2012

14. Type of contribution: Poster
Author: I. Infante, S. Yao, J. M. Ugalde, J. F. Berry
Congress: Electronic Structure: principles and applications (ESPA2012)
Title: Can half-sigma bond exist in organometallic bridging complexes?
Place: Barcelona
Date:  June 26-29, 2012

13. Type of contribution: Oral Presentation
Author: A. Heidenreich
Congress: Electronic Structure: principles and applications (ESPA2012)
Title: Coulomb explosion dynamics and energetics of multiply ionized clusters
Place: Barcelona
Date:  June 26-29, 2012

12. Type of contribution: Oral Presentation
Author: S. J. Grabowski
Congress: Electronic Structure: principles and applications (ESPA2012)
Title: The Description of Non-Covalent Interactions in Terms of Bent ́s Rule
Place: Barcelona
Date:  June 26-29, 2012

11. Type of contribution: Poster
Author: X. Lopez, J. I. Mujika, F. Ruipérez, I. Infante, J. M. Ugalde and C. Exley
Congress: Electronic Structure: Principles and Applications 2012 (ESPA 2012)
Title: Pro-Oxidant Activity of Aluminum through Al-Superoxide Formation
Place: Barcelona
Date:  June 26-29, 2012

10. Type of contribution: Poster
Author: J. M. Matxain, J. I. Mujika, X. Lopez
Congress: Electronic Structure: Principles and Applications 2012 (ESPA 2012)
Title: Study of the attack of OH and NO radicals to the protein backbone
Place: Barcelona
Date:  June 26-29, 2012

9. Type of contribution: Poster
Author: J. I. Mujika
Congress: Electronic Structure: principles and applications (ESPA2012)
Title: Molecular Dynamics Simulations of Iron and Aluminum Load Serum Transferrin
Place: Barcelona
Date:  June 26-29, 2012

8. Type of contribution: Poster
Author: E. Jimenez-Izal
Congress: Electronic Structure: principles and applications (ESPA2012)
Title: Designed Porous Solids Based on Endohedrally Doped CdS Nanoclusters
Place: Barcelona
Date:  June 26-29, 2012

7. Type of contribution: Poster
Author: F. Ruipérez
Congress: Electronic Structure: principles and applications (ESPA2012)
Title: Chemical bonding in transtion metals and actinides: Cr2, CrMo, CrU and MoU dimers. Wavefunction-based and Natural Orbital Functional (PNOF5) calculations
Place: Barcelona
Date:  June 26-29, 2012

6. Type of contribution: Poster
Author: J. M. Azpiroz
Congress: Electronic Structure: principles and applications (ESPA2012)
Title: First Principles Study on ZnX (X = O, S, Se, Te) Nanostructures
Place: Barcelona
Date:  June 26-29, 2012

5. Type of contribution: Invited Lecture
Author: M. Piris, J.M. Matxain, X. Lopez, F. Ruipérez, J. Uranga, G. Merino, J. M. Mercero, E. Matito, J. M. Ugalde
Congress: Theoretical Chemistry in Rio
Title: The Molecular Orbitals in Density Matrix Functional Theory
Place: Rio de Janeiro (Brazil)
Date:  June 11-12, 2012

4. Type of contribution: Invited Lecture
Author: I. Infante
Congress: Electronic Structure Theory for Strongly Correlated Systems Conference
Title: Can half-sigma bond exist in organometal lic bridging complexes?
Place: Palermo (Italy)
Date: May 30 – June 1, 2012

3. Type of contribution: Invited Lecture
Author: M. Piris, J.M. Matxain, F. Ruipérez, X. Lopez, E. Matito, J. M. Ugalde
Congress: Kathmandu Workshop on Theoretical Chemistry
Title: Can NOFT bridge the gap between DFT and WFT?
Place: Kathmandu (Nepal)
Date:  April 30 – May 4, 2012

2. Type of contribution: Invited Lecture
Author: M. Piris, J.M. Matxain, F. Ruipérez, X. Lopez, J. M. Ugalde
Congress: Symposium Challenges in Density Matrix and Density Functional Theory
Title: Density Matrix Functional Theory of the Molecular Electronic Structure
Place: Gent (Belgium)
Date:  April 1-6, 2012

1. Type of contribution: Invited Lecture
Author: M. Piris, J.M. Matxain, F. Ruipérez, X. Lopez, J. M. Ugalde
Congress: The 52nd Sanibel Symposium
Title: NOF theory approach to strong electron correlation in chemistry
Place: St. Simons Island, Georgia (USA)
Date:  February 19-24, 2012