Kimika Teorikoa

2024

• Cutting-Edge Developments in Natural Orbital Functional Theory: Probing Molecular Dynamics and Beyond
  XII International Meeting on Photodynamics and related aspects (Photodynamics XII), MR Hotel, Santiago, Chile (Invited Talk)
• Recent Advances in Natural Orbital Functional Theory: Insights into Molecular Dynamics and Beyond
  Molecular Electronic Structure 2024 (MES 2024), Villa Maria Hotel Spa, Pescara, Italia (Invited Talk)
• Progress in Natural Orbital Functional Theory: Uncovering AIMD based on Global NOF
  24th European Conference on Dynamics of Molecular Systems (MOLEC 2024), Navitas, Aarhus, Denmark (Talk)
• Advancements in Natural Orbital Functional Theory: Unraveling Molecular Dynamics and Excited States
  Electronic Structure Principles and Applications (ESPA 2024) , Palau de Congressos, Tarragona, Spain (Talk)

2023

• Time evolution of natural orbitals in ab initio molecular dynamics
  XLVI International Congress of Theoretical Chemists of Latin Expression (QUITEL 2023), Universidad de la República, Montevideo, Uruguay (Invited Talk)
• Time evolution of natural orbitals in ab initio molecular dynamics
  XVII Iberian Joint Meeting on Atomic and Molecular Physics (IBER 2023), Physics Department of The Faculty of Science and Technology of the University of Coimbra, Coimbra, Portugal (Talk)
• Time evolution of natural orbitals in ab initio molecular dynamics
  European Conference on Computational & Theoretical Chemistry (EuChemS CompChem 2023), Olympic Museum of Thessaloniki, Thessaloniki, Greece (Invited Talk)
• GNOF: Balanced treatment of electron correlation
  3rd QUANTUM INTERNATIONAL FRONTIERS 2023 (QIF3), Lodz University of Technology, Lodz, Poland (Invited Talk)

2022

• Born-Oppenheimer molecular dynamics in NOF theory
  Eleventh International Meeting on Photodynamics and Related Aspects (XI Photodynamics), University of Havana, La Habana, Cuba (Invited Talk)
• Global Natural Orbital Functional
  Reduced Density Matrix Functional Theory: Improving its foundations (RDMFT2022), European Centre for Theoretical Studies in Nuclear Physics and related areas (ECT*), Trento, Italy (Invited Talk)
• Benchmarking GNOF against FCI in challenging systems
  6th International Conference on Molecular Electronic Structure (MES2022), Institut Supérieur d’informatique et de Mathématiques de Monastir – University of Monastir, Tunisia (Invited Talk)
• Global Natural Orbital Functional: Towards the complete description of the electron correlation
  12th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC), Vancouver Convention Centre – Vancouver, Canada (Invited Talk)
• RDM2022
  International Conference on Reduced Density Matrix Theory for Quantum Many-Fermion Systems, Palacio Miramar, Donostia – San Sebastián, Euskadi, Spain (Organizer & Host)

2021

• From 1RDMFT to NOF Approximations
  International Symposium on Correlated Electrons (SymCorrel21), Munich Center for Quantum Science and Technology (MCQST) (Invited talk)

2019

• Natural Orbital Functional for Multiplets
  Ninth Conference of Asia-Pacific Association of Theoretical and Computational Chemists (APATCC-9), Sydney, Australia (Invited talk)

• Natural Orbital Functional for Multiplets
  24th International Workshop on Quantum Systems in Chemistry, Physics and Biology (QSCP-XXIV), Odessa, Ukraine (Invited talk)

• Natural Orbital Functional for Multiplets
  2nd International Vigo Meeting on Advanced Computational Chemistry (2nd IViMACC), University of Vigo, Vigo, Spain (Invited talk)

2018

• Recent Advances in Natural Orbital Functional Theory
  23rd International Workshop on Quantum Systems in Chemistry, Physics and Biology (QSCP-XXIII), University of Venda, Kruger National Park, South Africa (Invited talk)

• Global method for electron correlation based on the NOF theory
  11th Congress on Electronic Structure Principles and Applications (ESPA 2018), Universidad de Castilla y la Mancha, Toledo, Spain (Invited talk)

• NOF-MP2: Global method for electron correlation
  255th American Chemical Society National Meeting, New Orleans, LA, USA (Invited talk)

2017

• Natural Orbital Functional Theory
  1st International Vigo Meeting on Advanced Computational Chemistry (IViMACC), Vigo, Spain (Invited talk)

• NOF-MP2: A global method for the electron correlation
  17th European Seminar on Computational Methods in Quantum Chemistry (ESCMQC 2017), Shropshire, United Kingdom (Invited talk)

• NOF-MP2: A global method for the electron correlation
  11th Triennal Congress of the World Association of Theoretical and Computational Chemists (WATOC 2017), Munich, Germany (Talk)

• NOF-MP2: A global method for the electron correlation
  International Workshop on ‘New challenges in Reduced Density Matrix Functional Theory: Symmetries, time-evolution and entanglement’, Lausanne, Switzerland (Invited talk)

2016

• NOF Theory: an alternative to DFT
  Transborder Theoretical Chemistry Days, Baiona, France (Invited talk)

• The role of the inter-pair electron correlation in Natural Orbital Functional Theory
  8th Molecular Quantum Mechanics, Uppsala, Sweden (Invited talk)

• The role of inter-pair electron correlation in NOF Theory
  9th International Meeting on Photodynamics and related aspects, Mendoza, Argentina (Invited talk)

• Natural Orbital Functional Theory: an alternative to DFT
  Kobe workshop for material design on strongly correlated electrons in molecules and materials, Kobe, Japan (Invited talk)

2015

• Performance of the NOF theory in the description of the four-electron harmonium atom in the singlet state, MOL2NET, International Conference on Multidisciplinary Sciences, MDPI Sciforum, HQ UPV/EHU, Bizkaia, Spain
• Towards an N-representable 1-RDM theory
  PSI-K 2015 Conference (Psi-K 2015), San Sebastian, Spain (Talk)
• Towards an N-representable NOF theory
  Recent Advances in Electronic Structure Theory (RAEST 2015), Nanjing, China (Invited talk)
• Towards an N-representable Natural Orbital Functional Theory
  The 15th International Congress of Quantum Chemistry (ICQC 15), Beijing, China (Poster)
• Towards an N-representable 1-RDM theory
  10th Seminars of Advanced Studies on Molecular Design and Bioinformatics (SEADIM 10), Varadero, Cuba (Invited talk)

2014

• NOF theory as an alternative to DFT
  Current Topics in Theoretical Chemistry, Nha Trang, Vietnam (Invited talk)
• PNOF6: A model of interacting pairs in NOF theory
  New Approaches in Theoretical Chemistry, Santiago, Chile (Invited talk)
• Interacting pairs in natural orbital functional theory
  10th Congress of the World Association of Theoretical and Computational Chemists (WATOC 2014), Santiago, Chile (Invited talk)
• N-representable 1-RDM Theory
  XL Congreso de Químicos Teóricos de Expresión Latina (QUITEL 2014), Isla San Cristobal, Ecuador (Invited talk, Plenary)

2013

• The intra-pair and inter-pair electron correlation in Natural Orbital Functional Theory
  Symposium in honor of Norman H. March, Namur, Belgium (Invited talk)
• Second-order perturbative corrections in Natural Orbital Functional Theory
  Físico-Química en América Latina (FQAL), Foz de Iguazu, Brasil (Invited talk)
• PNOF5-PT2: A useful method for dealing with strongly correlated systems
  The VIIIth Congress of the International Society of Theoretical Chemical Physics (ISTCP 8), Budapest, Hungary (Talk)
• New Advances in Natural Orbital Functional Theory: PNOF5-PT2
  9th Seminars of Advanced Studies on Molecular Design and Bioinformatics: Energy (SEADIM9), Varadero, Cuba (Invited talk)
• Recent Developments in Natural Orbital Functional Theory: PNOF5-PT2
  7th Molecular Quantum Mechanics, Lugano, Switzerland (Poster)

2012

• Recent Developments in the Density Matrix Functional Theory
  M. Piris, J. M. Matxain, E. Matito, F. Ruipérez, X. Lopez, J. M. Ugalde
  7th International Meeting on Photodynamics, Maresias, Sao Paulo, Brazil (Invited talk)
• Density Matrix Functional Theory of the Molecular Electronic Structure
  M. Piris, J. M. Matxain, F. Ruipérez, X. Lopez, J. M. Ugalde
  Theory and Applications of Computational Chemistry (TACC 2012), University of Pavia, Italy (Invited talk)
• Designed porous solids based on endohedrally doped CdS nanoclusters
  E. Jimenez-Izal, J.M. Matxain, M. Piris, J. M. Ugalde
  Modelling realistic inorganic nanostructures: bridging the gap between theory and experiment, University of Zaragoza, Spain (Invited talk)
• The Molecular Orbitals in Natural Orbital Functional Theory
  M. Piris, J.M. Matxain, X. Lopez, F. Ruipérez, J. Uranga, G. Merino, J. M. Mercero, E. Matito, J. M. Ugalde
  Workshop on ab initio Valence Bond Theory, Paris, France (Invited talk)
• The Molecular Orbitals in Density Matrix Functional Theory
  M. Piris, J.M. Matxain, X. Lopez, F. Ruipérez, J. Uranga, G. Merino, J. M. Mercero, E. Matito, J. M. Ugalde
  Theoretical Chemistry in Rio, Rio de Janeiro, Brazil (Invited talk)
• The Piris Natural Orbital Functional (PNOF): towards biological applications.
  E. Matito, M. Piris, J.M. Matxain, X. Lopez, J. M. Ugalde
  X Girona Seminar on Theoretical and Computational Chemistry for the Modeling of Biochemical Systems: From Theory to Applications, Girona, Spain (talk)
• Can NOFT bridge the gap between DFT and WFT?
  M. Piris, J.M. Matxain, F. Ruipérez, X. Lopez, E. Matito, J. M. Ugalde
  Kathmandu Workshop on Theoretical Chemistry, Kathmandu, Nepal (Invited talk)
• Density Matrix Functional Theory of the Molecular Electronic Structure
  M. Piris, J.M. Matxain, F. Ruipérez, X. Lopez, J. M. Ugalde
  Symposium Challenges in Density Matrix and Density Functional Theory, Ghent, Belgium (Invited talk)
• NOF theory approach to strong electron correlation in chemistry
  M. Piris, J.M. Matxain, F. Ruipérez, X. Lopez, J. M. Ugalde
  The 52nd Sanibel Symposium, St. Simons Island, Georgia, USA (Invited talk)

2011

• Chemical accuracy in NOF theory
  M. Piris, J.M. Matxain, F. Ruipérez, X. Lopez, J. M. Ugalde
  XXXVII Congreso de Químicos Teóricos de Expresión Latina (QUITEL), Riviera Maya, Mexico (Invited talk)
• Towards chemical accuracy in natural orbital functional theory
  M. Piris, X. Lopez, J.M. Matxain, F. Ruipérez, J. M. Ugalde
  14th Intern. Conf. on the Applic. of Density Functional Theory in Chemistry and Physics (DFT 2011), Athens, Greece (Talk)
• Natural Orbital Functional Theory and Implementation
  M. Piris, X. Lopez, J.M. Matxain, F. Ruipérez, J. M. Ugalde
  Ninth Triennial Congress of the WORLD ASSOCIATION OF THEORETICAL AND COMPUTATIONAL CHEMISTS (WATOC), Santiago de Compostela, Spain (Invited talk)
• Theoretical Foundations of PNOF
  M. Piris, X. Lopez, J. M. Matxain, F. Ruipérez, J. M. Ugalde
  Ninth Triennial Congress of the WORLD ASSOCIATION OF THEORETICAL AND COMPUTATIONAL CHEMISTS (WATOC), Santiago de Compostela, Spain (Poster)
• From the IBCS method to the NOF theory.
  M. Piris, X. Lopez, J. M. Matxain, F. Ruipérez, J. M. Ugalde
  8th Seminars of Advanced Studies on Molecular Design and Bioinformatics: Light and Molecules (SEADIM 8), Universidad de la Habana, Cuba (Invited talk)
• Application of Natural Orbital Functional Theory to the description of Reactive Oxygen Species
  M. Piris, J. M. Matxain, F. Ruipérez, X. Lopez and J. M. Ugalde
  5th Symposium on Theoretical Biophysics (THEOBIO), Madeira, Portugal (Poster)

2010

• Accurate description of atoms and molecules by NOF theory
  M. Piris, J. M. Matxain, X. Lopez and J. M. Ugalde
  6th International Meeting on Photodynamics, La Habana, Cuba (Poster)
• New advances in NOF theory: paving the way towards chemical accuracy.
  M. Piris, J.M. Matxain, X. Lopez, J. M. Ugalde
  IX Girona Seminars 2010, Girona, Spain (Invited talk)

2009

• Description of biological important systems by the PNOF1
  M. Piris, J. M. Matxain, X. Lopez and J. M. Ugalde
  4th Symposium on Theoretical Biophysics (THEOBIO), Roscoff, France (Poster)
• Iterative diagonalization for orbital optimization in NOF theory
  M. Piris  and J. M. Ugalde
  Applications of Density Functional Theory (DFT09), Lyon, France (Poster)
• Iterative diagonalization for orbital optimization in natural orbital functional theory
  M. Piris  and J. M. Ugalde
  International Conference of Computational Methods in Sciences and Engineering (ICCMSE09), Rhodes, Greece (Poster)

2008

• TFON: Una alternativa viable en la química computacional
  M. Piris
  XXXIV Congresso dei Chimici Teorici di Espressione Latina (CHITEL08), Cetraro, Italy (Invited talk)
• NOF: Making its way towards a reliable computational method
  M. Piris
  VIII Girona Seminars 2008, Girona, Spain (Invited talk)
• PNOF dissociation study of the radical helium dimer
  M. Piris, J. M. Matxain  and J. M. Ugalde
  6th Congress on Electronic Structure: Principles and Applications (ESPA08), Palma de Mallorca, Spain (Poster)
• Avances recientes en la Teoría del Funcional de Orbitales Naturales
  M. Piris
  19 Conferencia de Quimica, Santiago de Cuba, Cuba (Invited talk)

2007

• van der Waals interactions within the NOFT
  M. Piris, X. Lopez, J. M. Ugalde
  Theoretical Biophysics Symposium (THEBIO07), Cetraro, Italy (Poster)
• New solids based on B12N12 fullerenes
  J. M. Matxain, J. M. Mercero, X. Lopez, M. Piris, J. M. Ugalde, L. A. Eriksson, J. Poater, E. Matito, M. Sola
  Trends in Nanotechnology (TNT2007), San Sebastian, Spain (Poster)
• The helium dimer within the NOFT
  M. Piris, J. M. Matxain  and J. M. Ugalde
  Applications of Density Functional Theory (DFT07), Amsterdam, The Netherlands (Poster)
• Interacciones de dispersión en la teoría del funcional de orbitales naturales
  M. Piris, X. Lopez, J. M. Ugalde
  XXXIII Congreso de Químicos Teoricos de Expresion Latina (QUITEL07), La Habana, Cuba (Invited talk)

2006

• Funcional de Orbitales Naturales
  M. Piris
  Seminario de estudios avanzados sobre diseño molecular y bioinformatica (SEADIMB VI), La Habana, Cuba (Invited Talk)
• Multidecker sandwich-like complexes of the aromatic square Al4_2- with gold
  M. Piris, J. M. Mercero, D. Sanchez-Portal, J. M. Ugalde
  3rd NanoSpain Workshop, Pamplona, Spain (Poster)
• NOF Theory based on a new approach for the two-electron cumulant
  M. Piris, X. Lopez and J. M. Ugalde
  Electronic Structure: Principles and Applications (ESPA06), Santiago de Compostela, Spain (Poster)
• Dispersion interactions within NOFT
  M. Piris
  Donostia Quantum Chemistry Symposium (DQCS06), San Sebastian, Spain (Invited talk)