The 4th EMN Meeting on Computation and Theory
Sept 3 – 7, San Sebastian, Spain

EMN San Sebastian Meeting          Workshops          Important Dates          Program          Accommodation

  • You can find the past Theory Meetings at:

3rd “EMN Meeting on Computation and Theory” in Dubai, Nov. 6-10 2017:

2nd “EMN Meeting on Computation and Theory” in Las Vegas, USA, Oct. 10-14 2016:

1st “EMN Meeting on Computation and Theory” in Istanbul, Turkey, Nov. 9-11 2015:

Previous Attendees:

John P. Perdew, Temple University, USA
(EMN Computation and Theory 2016)

E.K.U. Gross, Max Planck Institute of Microstructure Physics, Germany


Mel Levy, Tulane University, USA



EMN Workshop on Density Functional Theory and its Applications
EMN Workshop on Materials Prediction
EMN Workshop on Molecular Dynamics and its Applications
EMN Workshop on Molecular Electronics
EMN Workshop on Moller–Plesset Perturbation Theory and Coupled-Cluster Theory
EMN Workshop on NMR Calculation
EMN Workshop on Nodal-line Semimetal
EMN Workshop on Novel Electron Correlation Methods for Complex Systems
EMN Workshop on Oxide Electronics
EMN Workshop on Quantum Monte Carlo
EMN Workshop on Quantum Structure
EMN Workshop on Recent Advances in Theoretical Spectroscopy
EMN General Workshop

Invited Speakers:

  • Paulo Acioli, Northeastern Illinois University, USA
    Density Functional Theory Explanation of Experimental Photoelectron Spectra of Mixed-Metal Clusters
  • Ioan Baldea, Universitaet Heidelberg, Germany
  • Philippe Baranek, EDF R&D, Ile – de – France Photovoltaic Institut (IPVF), France
    First-principles approach of the properties of materials for production and storage of energy
  • Arjan Berger, Université Paul Sabatier, France
  • Ugur Bozkaya, Hacettepe University, Turkey
  • Vera V. Butova, Southern Federal University, Russia
  • Subhojyoti Chatterjee, Swinburne University of Technology, Australia
    Resveratrol’s hidden hand: a route to the optical detection of biomolecular binding
  • Lucian Constantin, Istituto Italiano di Tecnologia(ITT), Italy
    The Hartree potential as a new ingredient in functional development
  • Mark Eberhart, Colorado School of Mines, USA
    Is there a preferred charge density reference frame?
  • Eduardo Fabiano, Istituto Italiano di Tecnologia, Italy
    Approximate functionals based the adiabatic connection applied to main group, non-covalent, and metals chemistry
  • Michael Filatov, BEACON partnership, Hunan Normal University, China
  • Pavel Gavryushkin, Novosibirsk State University, Russia
  • Paul Geerlings, Vrije Universiteit Brussel – VUB, Belgium
  • Robert Gyepes, Charles University, Czech Republic
    Computational Studies of Unusual Bonding Modes in Complexes with Transition Metals
  • Nina P. Gritsan, Novosibirsk State University, Russia
    Electronic structure, spectroscopy and magnetic properties of niroxide radicals, diradical and their complexes with transition metals: ab initio and DFT study
  • Torsten Hahn, Technische Universität Bergakademie Freiberg, Germany
    Orbital-dependent improvements to density-functional approximations: Application of the FLO-SIC method
  • Ali Hassan, Beijing University of Technology, China
    First Principle Calculations and Opto-electric enhancement in Laser ablated GZO thin films
  • Raiza Hernandez-Bravo, Mexican Institute of Petroleum (IMP), Mexico
    Theoretical Study on the Flow Assurance of Heavy Crude Oils by Interaction with Ionic Liquids (ILs)
  • Safia Izzaouihda, Mohammed V University, Morocco
    Application of DFT method to the study of molecule-surface interactions and molecule-solid
  • Hajime Kobayashi, Advanced Materials Laboratories, Sony Corporation, Japan
  • Pawel M. Kozlowski, University of Louisville, USA
  • Eleonora Luppi, Université Pierre et Marie Curie – CNRS, France
    On the optimal basis set for electron dynamics in strong field
  • Eugene Stephane Mananga, The City University of New York, USA
  • Subhasish Mandal, Yale University, USA
  • Jon M. Matxain, UPV/EHU & DIPC, Spain
  • Ali Marashdeh, Al-Balqa’ Applied University, Jordan
    NaAlH4 between the Role of the Catalyst and Particle size effect : Unsolved Enigma 
  • Stephane Mazevet, PSL Research University, France
  • Koh-hei Nitta, Kanazawa University, Japan
    A stochastic equation for tensile fracture of polymeric solids
  • Shuji Ogata, Nagoya Institute of Technology, Japan
    Large-Scale DFT Molecular-Dynamics Simulation of Organic Molecules@SWCNT for Li-ion Battery Electrode
  • Jorge C. Pereira, University of Coimbra, Portugal
  • Albert Poater, University of Girona, Spain
    The debate on mono/dual metal catalyzed hydrophenoxylation of diphenylacetylene
  • Anna M. Popova, Lomonosov Moscow State University, Russia
    Mathematical Analysis of Induction Processes in Clusters consisting from Three and More Molecules
  • Amlan Kusum Roy, Indian Institute of Science Education and Research (IISER)-Kolkata Mohanpur Campus, India
  • Febdian Rusydi, Airlangga University, Indonesia
    The testing on cholinergic hypothesis for alzheimer’s disease mechanism through a first principles study
  • Fernando Ruiperez, POLYMAT, University of the Basque Country UPV/EHU, Spain
    New disulfide-containing polymers for the improvement of self-healing capacity
  • Jose Ignacio Martinez Ruiz, Instituto de Ciencia de Materiales de Madrid, CSIC, Spain
    Modelling of adsorption and intercalation of hydrogen on/into tungsten disulphide multilayers and multiwall nanotubes
  • Adam Rycerz, Jagiellonian University, Poland
    From tight-binding Hamiltonians to low-temperature thermoelectric properties of bilayer graphene
  • Viraht Sahni, CUNY Brooklyn College, USA
  • Prasanjit Samal, National Institute of Science Education and Research, India
  • Matthieu Saubanère, Institut Charles Gerhardt Montpellier, France
    Theoretical challenges and issues for the design of high energy density material for  Li-ion batteries
  • Sangita Sen, University of Oslo, Norway
    Molecules in Strong Magnetic Fields
  • Polina Sharapova, University Paderborn, Germany
    Manipulation of the two- and four-photon Hong-Ou-Mandel interference
  • Szymon Śmiga, Nicolaus Copernicus University, Poland
  • Yan Sun, Max Planck Institute for Chemical Physics of Solids, Germany
  • Alexei Stuchebrukhov, UC Davis, USA
    Redox-Driven proton pumps. Computational insights into mechanisms of biological energy generation
  • Eric Suraud, LPT Toulouse – Université Paul Sabatier, France
  • E.M. Szeregij, Centrum Mikroelektroniki i Nanotechnologii, Uniwersytetu Rzeszowskiego, Poland
  • Paweł Szarek, University of Warsaw, Poland
    Spin Transitions in Transition Metal Complexes Induced by Ligand Tautomerization
  • Nevill Gonzalez Szwacki, University of Warsaw, Poland
    Boron, the most multi-structure material ever: a first principles study
  • Shuta Tahara, University of the Ryukyus, Japan
  • Jianmin Tao, Temple University, USA
  • Walter Tarantino, Laboratoire des Solides Irradies (LSI), France
    A Padé approximant approach to Many-Body Perturbation Theory
  • Aleksandr Terentjev, Donostia International Physics Center (DIPC), Spain
    Gradient-dependent exchange-correlation kernel for materials optical properties
  • Pavloudis Theodoros, Swansea University, UK
    Ab initio investigation of the effect of cluster-support interactions on the fundamental physical properties of nanocluster-based catalysts
  • Petr Toman, Ústav makromolekulární chemie AV ČR, v.v.i. (ÚMCH), Czech Republic
    Charge Transport in Lamellar Structure of Linear Conjugated Polymers
  • Bun Tsuchiya, Meijo University, Japan
    Defect Formation Energies Due to Hydrogen-dopants on Interstitial Sites in Uranium Intermetallic Compounds
  • Tatyana V. Tyumkina, Institute of Petrochemistry & Catalysis, RAS, Russia
    Mechanisms of Metallocene Catalysts Activation in Ziegler-Natta Type Processes
  • Goran Vukelić, University of Rijeka, Croatia
    Materials Characteristics Prediction: Case of Stainless Steels
  • Xiangang Wan, Nanjing University, China
    Efficient Topological Materials Discovery Using Symmetry Indicators
  • Yanggang Wang, Fritz Haber Institute, Germany
    Theoretical Modelling in Realistic Heterogeneous Catalysis: Dynamic Single Atom Catalysis on Oxide Supported Gold Nanoparticles
  • Jerry L. Whitten, North Carolina State University, USA
    New methods for constructing many-electron wavefunctions
  • Bing Xiao, Xi’an Jiaotong University, China
    Critical Vaporization of MgSiO3: A First Principles Molecular Dynamics Simulations
  • Koichi Yamashita, The University of Tokyo, Japan
  • Aijun Yang, Xi’an Jiaotong University, China
    Density functional theory calculations in gas sensors based on nanomaterials