Elena Akhmatskaya

Ikerbasque Research Professor, BCAM (Basque Center for Applied Mathematics)

Group leader of Modelling and Simulation in Life and Material sciences

Research line:

Mathematical Modelling and Simulation in Life and Material Sciences; Numerical methods; HPC algorithms and optimisation

Previous international academic experience in USA (Cornell University), UK (University of Manchester, Imperial College London), Basque Country (BCAM), Ukraine. Industrial experience (Fujitsu (Japan) Research Labs in the UK)

Doctor in Applied Mathematics, Institute for Low Temperature Physics & Engineering, Kharkov

2024

Article / A macroscopic clock model to solve the paradox of Schrödinger’s cat

Scientific Reports

Sokolovski, D.; Uranga, A.; Akhmatskaya, E.

Article / Adaptive multi-stage integration schemes for Hamiltonian Monte Carlo

Journal of Computational Physics

Nagar, L.; Fernández-Pendás, M.; Sanz-Serna, J.M.; Akhmatskaya, E.

Article / A data-mining approach to understanding the impact of multi-doping on the ionic transport mechanism of solid electrolytes materials: the case of dual-doped Ga0.15/Scy Li7La3Zr2O12

Journal of Materials Chemistry A

Cortés, H.A.; Bonilla, M.R.; Früchtl, H.; van Mourik, T.; Carrasco, J.; Akhmatskaya, E.

Article / A Novel Mathematical Approach for Analysis of Integrated Cell–Patient Data Uncovers a 6-Gene Signature Linked to Endocrine Therapy Resistance

Laboratory Investigation

Parga-Pazos, M.; Cusimano, N.; Rábano, M.; Akhmatskaya, E.; Vivanco, M.d.M.

Article / Imaginary past of a quantum particle moving on imaginary time

Physical Review Research

Uranga, A.; Akhmatskaya, E.; Sokolovski, D.

Article / The impact of Mn and Al on the trapping and diffusion of hydrogen in γ-Fe: An atomistic insight

International Journal of Hydrogen Energy

Das, B.K.; Chakraborty, P.; Lu, M.; Bonilla, M.R.; Akhmatskaya, E.

2023

Article / Anion Trapping and Ionic Conductivity Enhancement in PEO-Based Composite Polymer−Li7La3Zr2O12 Electrolytes: The Role of the Garnet Li Molar Content

Macromolecules

Henry A. Cortés, Mauricio R. Bonilla, Ernesto E. Marinero, Javier Carrasco, Elena Akhmatskaya

Article / The crystal chemistry and reactivity of ternary Na2Fe3Cl8 from the NaCl-FeCl2 system and its potential application as coating layer for cathode in sodium ion batteries

Journal of Alloys and Compounds

López Ch., L.T.; Jaramillo, F.; Calderón, J.A.; Tirado, J.L.; Akhmatskaya, E.; Bonilla, M.R.

Article / A High-Quality Genome-Scale Model for Rhodococcus opacus Metabolism

ACS Synthetic Biology

Roell, G.W.; Schenk, C.; Anthony, W.E.; Carr, R.R.; Ponukumati, A.; Kim, J.; Akhmatskaya, E.; Foston, M.; Dantas, G.; Moon, T.S.; Tang, Y.J.; García Martín, H.

Article / Anion Trapping and Ionic Conductivity Enhancement in PEO-Based Composite Polymer-Li7La3Zr2O12 Electrolytes: The Role of the Garnet Li Molar Content

Macromolecules

Cortés, H.A.; Bonilla, M.R.; Marinero, E.E.; Carrasco, J.; Akhmatskaya, E.

Article / Reducing model complexity by means of the optimal scaling: Population balance model for latex particles morphology formation

Applied Mathematics and Computation

Rusconi, S.; Schenk, C.; Zarnescu, A.; Akhmatskaya, E.

Article / BayFlux: A Bayesian method to quantify metabolic Fluxes and their uncertainty at the genome scale

PLoS Computational Biology

Backman, T.W.H.; Schenk, C.; Radivojevic, T.; Ando, D.; Singh, J.; Czajka, J.J.; Costello, Z.; Keasling, J.D.; Tang, Y.; Akhmatskaya, E.; Martin, H.G.

2022

Article / Wigner’s friends, tunnelling times and Feynman’s “only mystery of quantum mechanics”

EPL Perspective

D. Sokolovski and E. Akhmatskaya

Article / Numerical Regge pole analysis of resonance structures in state-to-state reactive differential cross sections

Computer Physics Communcations

E. Akhmatskaya and D. Sokolovski

Article / Numerical Regge pole analysis of resonance structures in state-to-state reactive differential cross sections

Computer Physics Communications

Akhmatskaya, E.; Sokolovski, D.

Article / On the interfacial lithium dynamics in Li7La3Zr2O12:poly(ethylene oxide) (LiTFSI) composite polymer-ceramic solid electrolytes under strong polymer phase confinement

Journal of Colloid and Interface Science

Bonilla, M.R.; García Daza, F.A.; Cortés, H.A.; Carrasco, J.; Akhmatskaya, E.

2021

Chapter / Multiscale Modelling and Simulation of Advanced Battery Materials.

In: Progress in Industrial Mathematics: Success Stories, ed. by M. Cruz, C. Pares and P. Quintela, Springer Nature (2021)

Bonilla M.R.; García Daza F.A.; Fernández-Pendás M.; Carrasco J.; Akhmatskaya E.

Article / Tunnelling times, Larmor clock, and the elephant in the room

Scientific Reports

Sokolovski, D.; Akhmatskaya, E.

Article / Wigner's friends, tunnelling times and Feynman's "only mystery of quantum mechanics"

EPL

Sokolovski, D.; Akhmatskaya, E.

Article / Unveiling Interfacial Li-Ion Dynamics in Li7La3Zr2O12/PEO(LiTFSI) Composite Polymer-Ceramic Solid Electrolytes for All-Solid-State Lithium Batteries

ACS Applied Materials and Interfaces

Bonilla, M.R.; García Daza, F.A.; Ranque, P.; Aguesse, F.; Carrasco, J.; Akhmatskaya, E.

2020

Article / An optimal scaling to computationally tractable dimensionless models: Study of latex particles morphology formation

Computer Physics Communications

Rusconi, S.; Dutykh, D.; Zarnescu, A.; Sokolovski, D.; Akhmatskaya, E.

Article / Modified Hamiltonian Monte Carlo for Bayesian inference

Statistics and Computing

Radivojević, T.; Akhmatskaya, E.

2019

Article / Exploring Li-ion conductivity in cubic, tetragonal and mixed-phase Al-substituted Li7La3Zr2O12 using atomistic simulations and effective medium theory

Acta Materialia

Bonilla, M.R.; García Daza, F.A.; Carrasco, J.; Akhmatskaya, E.

Article / Atomistic Insight into Ion Transport and Conductivity in Ga/Al-Substituted Li 7 La 3 Zr 2 O 12 Solid Electrolytes

ACS Applied Materials and Interfaces

García Daza, F.A.; Bonilla, M.R.; Llordés, A.; Carrasco, J.; Akhmatskaya, E.

2018

Article / No time at the end of the tunnel

Communications Physics

Sokolovski, D.; Akhmatskaya, E.

Article / An even simpler understanding of quantum weak values

Annals of Physics

Sokolovski, D.; Akhmatskaya, E.

Article / Multi-stage splitting integrators for sampling with modified Hamiltonian Monte Carlo methods

Journal of Computational Physics

Radivojević, T.; Fernández-Pendás, M.; Sanz-Serna, J.M.; Akhmatskaya, E.

Article / Revealing the Mechanism of Sodium Diffusion in NaxFePO4 Using an Improved Force Field

Journal of Physical Chemistry C

Bonilla, M.R.; Lozano, A.; Escribano, B.; Carrasco, J.; Akhmatskaya, E.

2017

Article / Mix & Match Hamiltonian Monte Carlo

arXiv:1706.04032 [stat.CO]

Radivojevic T., Akhmatskaya E.

Article / Reexamination of continuous fuzzy measurement on two-level systems

Physical Review A

Sokolovski, D.; Rusconi, S.; Brouard, S.; Akhmatskaya, E.

Article / Adaptive Splitting Integrators for Enhancing Sampling Efficiency of Modified Hamiltonian Monte Carlo Methods in Molecular Simulation

Langmuir

Akhmatskaya, E.; Fernández-Pendás, M.; Radivojević, T.; Sanz-Serna, J.M.

Article / Enhancing sampling in atomistic simulations of solid-state materials for batteries: a focus on olivine NaFePO 4

Theoretical Chemistry Accounts

Escribano, B.; Lozano, A.; Radivojević, T.; Fernández-Pendás, M.; Carrasco, J.; Akhmatskaya, E.

Article / Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials

Physical Chemistry Chemical Physics

Lozano, A.; Escribano, B.; Akhmatskaya, E.; Carrasco, J.

2016

Article / Continuous fuzzy measurement on two-level systems revisited

arXiv:1612.05796 [quant-ph]

Sokolovski D., Rusconi S., Brouard S., Akhmatskaya E.

Article / Enhancing sampling in atomistic simulations of solid state materials for batteries: a focus on olivine NaFePO4

arXiv:1612.08243 [cond-mat.mtrl-sci]

Escribano B., Lozano A., Radivojevic T., Fernández-Pendás M., Carrasco J., Akhmatskaya E.

Article / First principles based modeling of prospective materials for Sodium-Ion batteries

Proceedings of 19th European Conference on Mathematics for Industry, ECMI 2016, 13-17 June, 2016, Santiago de Compostela, Spain (2016)

Lozano A., Escribano B., Akhmatskaya E., Katcho N.A., Carrasco J.,

Article / Adaptive multi-stage integrators for optimal energy conservation in molecular simulations

Journal of Computational Physics

Fernández-Pendás, M.; Akhmatskaya, E.; Sanz-Serna, J.M.

2015

Article / Relative frequencies of constrained events in stochastic processes: An analytical approach

Physical Review E - Statistical, Nonlinear, and Soft Matter Physics

Rusconi, S.; Akhmatskaya, E.; Sokolovski, D.; Ballard, N.; De La Cal, J.C.

Article / Non-Markovian models of the growth of a polymer chain

Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences

Sokolovski, D.; Rusconi, S.; Akhmatskaya, E.; Asua, J.M.

Article / Complex angular momentum theory of state-to-state integral cross sections: Resonance effects in the F + HD → HF(v′ = 3) + D reaction

Physical Chemistry Chemical Physics

Sokolovski, D.; Akhmatskaya, E.; Echeverría-Arrondo, C.; De Fazio, D.

Article / Numerical simulation of extreme wave runup during storm events in Tramandaí Beach, Rio Grande do Sul, Brazil

Coastal Engineering

Guimarães, P.V.; Farina, L.; Toldo, E.; Diaz-Hernandez, G.; Akhmatskaya, E.

Article / Multiple-time-stepping generalized hybrid Monte Carlo methods

Journal of Computational Physics

Escribano, B.; Akhmatskaya, E.; Reich, S.; Azpiroz, J.M.

2014

Chapter / Lecture Notes in Computer Science (LNCS), Vol. 8579, Computational Science and Its Applications - ICCSA 2014

Sokolovski D., Akhmatskaya E.

Article / Non-Markovian effects in the growth of a polymer chain

Royal Society Proceedings A

Sokolovski D., Rusconi S., Akhmatskaya E., Asua J.M.

Article / Non-Markovian effects of the growth of a polymer chain

arXiv:[cond-mat.stat-mech]

Sokolovski D., Rusconi S., Akhmatskaya E., Asua J.M.

Article / Impact of competitive processes on controlled radical polymerization

Macromolecules

Ballard, N.; Rusconi, S.; Akhmatskaya, E.; Sokolovski, D.; De La Cal, J.C.; Asua, J.M.

Article / Numerical Regge pole analysis of resonance structures in elastic, inelastic and reactive state-to-state integral cross sections

Computer Physics Communications

Akhmatskaya, E.; Sokolovski, D.; Echeverría-Arrondo, C.

Article / Constant pressure hybrid Monte Carlo simulations in GROMACS

Journal of Molecular Modeling

Fernández-Pendás, M.; Escribano, B.; Radivojević, T.; Akhmatskaya, E.

2013

Chapter / Proceedings of the International Workshop on Computational and Theoretical Modeling of Biomolecular Interactions

Terterov I., Escribano B., Dubina M., Akhmatskaya E.

Chapter / Chemistry and Technology of Emulsion Polymerization

A. M. van Herk

Reyes Yu., Akhmatskaya E., Leiza J.R., Asua J.M.

Optimising Performance of Hamiltonian Monte Carlo (HMC) in Molecular Simulation and Computational Statistics

Universidad del País Vasco, Spain

Lorenzo Nagar ("La CAIXA” INPHINIT 2020) - In preparation

Quantum measurements and their applications

Universidad del Pais Vasco, Spain

Anton Uranga Franco (IKUR Fellowship 2022) - In preparation

Modelling and in-silico screening of composite electrolytes for next-generation Lithium batteries

Universidad del Pais Vasco, Spain

Alex Teruel Piñol (IKUR Fellowship 2023) - In preparation

Tracking development of resistance to anti-cancer therapy through mathematical modeling

Universidad del País Vasco, Spain

Martín Parga Pazos (Joint BCAM-CICbioGUNE Predoc) - In preparation

Modeling infectious disease dynamics and control: immune responses and interplay between pathogens

Universidad del País Vasco, Spain

Vizda Anam (Predoc Severo Ochoa 2020) - In preparation

Adapting Hybrid Monte Carlo methods for solving complex problems in Life and Materials sciences

Universidad del País Vasco, Spain

Mario Fernández-Pendás (FPI 2015) - Summa Cum Laude; nominated for the Extraordinary Doctoral Award for the doctoral thesis - Finished

Probabilistic Modelling of Classical and Quantum Systems

Universidad del País Vasco, Spain

Simone Rusconi (Predoc Severo Ochoa 2014) - Summa Cum Laude; nominated for the Extraordinary Doctoral Award for the doctoral thesis - Finished

Enhancing Sampling in Computational Statistics Using Modified Hamiltonians

Universidad del País Vasco, Spain

Tijana Radivojevic (FPU MECD 2012) - Summa Cum Laude; nominated for the Extraordinary Doctoral Award for the doctoral thesis - Finished

2019

Adaptive Integration Approaches for Hamiltonian Monte Carlo, Masters Degree in Mathematics (Statistics), Felix Muller

Otto-von-Guericke University Magdeburg, Germany

2014

Mathematical modeling of Controlled Radical Polymerization, Master Degree of Mathematical Engineering (statistics), Simone Rusconi

Politecnico di Milano , Milano, Italy

2019

Master Courses at Shanghai University 2019-2020: Biomolecular Simulation and Advanced Simulation Techniques, Master Course at International Centre for Quantum & Molecular Structures, Department of Physics, Shanghai University, China, July 2019

2013

BCAM & UPV/EHU Courses 2012-2013: An introduction to Monte Carlo methods: Extensions, Variations and Applications of Monte Carlo Method, 15-19 April, 2013, BCAM, Bilbao, Basque Country http://www.bcamath.org/en/courses/bcam-and-upv-ehu-courses-2012-2013-akhmatskaya-and-scalas

2023

Member of Scientific Committee of MCM 2023 : 14th International Conference on Monte Carlo Methods and Applications, 26-30 June 2023, Paris, France

Mini-Symposium Organizer: Mini- Symposium “Sampling Strategies for Bayesian Inference” within MCM 2023: 14th International Conference on Monte Carlo Methods and Applications,26-30 June 2023, Paris, France

Chair of Organizing Committee: 2nd Project Meeting “Métodos de integración geométrica para problemas cuánticos, mecánica celeste y simulaciones Monte Carlo”, 2-3 March 2023, BCAM, Bilbao, Basque Country

Doctoral thesis evaluation committee’s president, Department of Chemical Physics, University of Basque Country, Spain. 11/12/23

Co-leader of BCAM-Oxford joint Severo Ochoa Strategic Lab on Modelling with Partial Differential Equations in Mathematical Biology (since 2019)

Group leader of the Modelling and Simulation in Life and Materials Sciences group (MSLMS) at BCAM, Basque Country, Spain (since 2010)

Member of the BCAM Management Committee (since 2018)

Berkeley Lab Affiliate Research Professor (since 2020)

2022

Member of BCAM Management Committee (since 2018)

Berkeley Lab Affiliate Research Professor (since 2020)

Group leader of Modelling and Simulation in Life and Materials Sciences (MSLMS) group at BCAM (since 2010)

2021

Member of Scientific Committee of International Workshop: Fifth Edition of the Joint Meeting of the Sociedad Matemática Mexicana and RSME, 14-18 June 2021, Guanajuato, Mexico

Minisymposium Organizer: The SIAM Conference on Mathematical Aspects of Materials Science, MS21, 17-28 May 2021, Bilbao, Basque Country, Spain

Member of Scientific Committee of International Conference: 12th International Conference on Dynamical Systems Applied to Biology and Natural Sciences, 2-5 February 2021, Bilbao, Spain

Member of Scientific Committee of International Conference: 9th International Conference on Coupled Problems in Science and Engineering, Coupled 2021, 13-16 June 2021, Chia Laguna, South Sardinia, Italy

2020

Member of Organizing Committee of International Workshop: Bilbao Neuroscience and Computational Biology Workshop, BioNCB’20, 27-29 May 2020, Bilbao, Basque Country, Spain

Doctoral thesis evaluation committee’s member, 11 December 2020, Skolan för elektroteknik och datavetenskap (EECS), KTH, Sweden

Doctoral thesis evaluation committee’s member, 16 July 2020, Department of Applied Mathematics, University of Basque Country, Spain

Member of BCAM Management Committee

Co-leader of the BCAM-Oxford joint Severo Ochoa Strategic Lab on Modelling with Partial Differential Equations in Mathematical Biology (since 2019, with Prof. J.A. Carrillo (Oxford University)

2019

Special Session Organizer: The VIII International Conference on Coupled Problems in Science and Engineering, Coupled 2019, June 3-5 2019, Sitges, Spain

Member of Scientific Committee of European Study Group with Industry (ESGI): 150th European Study Group with Industry (ESGI), 21-25 October 2019, Bilbao, Spain

Member of the BCAM Management Committee

Group Leader of Modelling and Simulation in Life and Materials Sciences (MSLMS) group: 9 researchers holding PhD, 1 PhD student

Expert Moderator of the Cluster Review Meeting of FETHPC-02-2017 Projects: Transition to Exascale Computing, European Commission, Luxembourg, 24 October 2019

Review Editor on the Editorial Board of Physical Chemistry and Chemical Physics (Impact Factor=3.567, WoS)

Member of QuINST (Grupo Consolidado IT986-16 “Quantum information, Science and Technology)

2018

International Summer School Organizer: International Summer School on Fractional and Other Nonlocal Models, May 28-31 2018, BCAM, Bilbao, Basque Country, Spain

Evaluation panels: Ikerbasque Professor/Fellow BCAM Evaluation Committee

Group Leader of Modelling and Simulation in Life and Materials Sciences (MSLMS) group: 9 researchers holding PhD, 1 PhD student

Member of the BCAM Management Committee

2017

Group Leader of Modelling and Simulation in Life and Materials Sciences (MSLMS) group: 9 postdoctoral researchers, 3 PhD students

Member of Scientific Committee of European Study Group with Industry (ESGI): 131st European Study Group with Industry (ESGI), 15-19 May 2017, Bilbao, Spain

Evaluation panels: BCAM Evaluation Ikerbasque Professor Committee * BCAM Evaluation Postdoctoral Committee

2016

International Summer School Organizer: BCAM-IMUVA Summer School on Uncertainty Quantification for Applied Problems, 4-7 July 2016, Bilbao, Spain

Evaluation panels: BCAM Evaluation Ikerbasque Professor Committee * BCAM Evaluation Postdoctoral Committee * BCAM Evaluation PhD Committee * REA- EXPERTS - H2020 evaluator

Review panels: Referee for Journal of Computational Physics * Biophysical Journal

2015

Review panels: Referee for Journal of Computational Physics * PLoS One * Computer Physics Communications

Minisymposium Organizer: The International Conference on Scientific Computation and Differential Equations, SciCADE 2015, 14-18 September 2015, Potsdam, Germany

Member of Organizing Committee of international Workshop: The Fifth Workshop "Quantum Days in Bilbao": Mathematical Methods in Atomic and Molecular Physics, 13-14 July 2015, Bilbao, Spain

Evaluation panels: BCAM Evaluation Ikerbasque Professor Committee * BCAM Evaluation Postdoctoral Committee * BCAM Evaluation PhD Committee * REA- EXPERTS - H2020 evaluator * ANEP external expert

2014

Member of Organizing Committee of international Workshop: The Fourth Workshop "Quantum Days in Bilbao": Mathematical Methods in Atomic and Molecular Physics, 15-16 July, 2014, Bilbao, Spain

Minisymposium Organizer: 10th American Institute of Mathematical Sciences Conference on Dynamical Systems, Differential Equations and Applications (AIMS 2014), 7-11 July, 2014, Madrid, Spain

Review panels: Referee for Journal of Computational Physics * PLoS One

2013

Member of Scientific Committee of International Workshop: Workshop on Dynamical Systems and Applications, 10-11 December, 2013, Bilbao, Basque Country

Member of Organizing Committee of international Workshop: The Second HPC-GA Workshop, 11-15 March, 2013, Bilbao, Basque Country

Review panels: Referee for Journal of Computational Physics

2023

Conference organization | Mini-simposium co-Organizer

Mini- Symposium “Sampling Strategies for Bayesian Inference” within MCM 2023: 14th International Conference on Monte Carlo Methods and Applications,Paris, France, 26-30 June 2023 - Conference organization

Akhmatskaya, E. (BCAM), Sanz-Serna, J.M. (Universidad Carlos III de Madrid)

Conference organization | Member of Scientific Committee

MCM 2023: 14th International Conference on Monte Carlo Methods and Applications,Paris, France, 26-30 June 2023 - Conference organization

Akhmatskaya, E.

Conference organization | Chair of Organizing Committee

2nd Project Meeting “Métodos de integración geométrica para problemas cuánticos, mecánica celeste y simulaciones Monte Carlo”, BCAM, Bilbao, Basque Country, 2-3 March 2023 - Conference organization

Akhmatskaya, E.

Invited talk | Irreversible Hamiltonian Monte Carlo Methods with Applications.

Workshop on Topics on Neuroscience, Collective Migration and Parameter Estimation,Mathematical Institute, University of Oxford, UK, 3 – 7 July 2023 - Invited talk

Akhmatskaya, E., Fernández-Pendás, M., Nagar, L., Sanz-Serna, J.M.

Invited talk | Adaptive Integration Approach for Sampling with Hamiltonian Monte Carlo Based Methods.

Mini-symposium “Sampling Strategies for Bayesian inference”, 14th International Conference on Monte Carlo Methods and Applications, MCM 2023, Sorbonne Université, Paris, France, 26-30 June 2023 - Invited talk

Nagar, L., Parga-Pazos, M., Fernández-Pendás, M., Akhmatskaya, E., Vivanco, M., Sanz-Serna, J.M.

Invited talk | Modelling and Simulation of Hydrogen Diffusion and Embrittlement in Steels.

Mini-symposium “EU-MATHS-IN: Success Stories of Mathematical Technologies in Societal Challenges and Industry”, 22nd ECMI Conference on Industrial and Applied Mathematics, ECMI 2023, Wroclaw, Poland, 26-30 June 2023 - Invited talk

Rincon Bonilla, M., Kumar Das, B., Goswami, K., Akhmatskaya, E.

Invited talk | Problem-specific Multistage Splitting Integration Schemes for Hybrid/Hamiltonian Monte Carlo with Applications.

Workshop on Numerical Analysis celebrating J. M. Sanz-Serna 70th birthday, Universidad de Valladolid, Spain, 12-13 June 2023 - Invited talk

Akhmatskaya, E., Fernández-Pendás, M., Nagar, L., Sanz-Serna, J.M.

Invited talk | Dynamic SIR/SEIR-like Models Comprising a Time-dependent Transmission Rate: Hamiltonian Monte Carlo Approach with Applications to COVID-19.

2nd Project Meeting “Métodos de integración geométrica para problemas cuánticos, mecánica celeste y simulaciones Monte Carlo”, Bilbao, Spain, 2-3 March 2023 - Invited talk

Inouzhe, H., Xosé Rodríguez-Álvarez, M., Nagar, L., Akhmatskaya, E.

Invited talk | Interfacial Physics of Polymer/Oxide Interfaces in Electrolyte Materials: an Atomistic Approach.

14th Conference on Dynamical Systems Applied to Biology and Natural Science - DSABNS 2023, Bilbao, Spain, 5-8 February 2023 - Invited talk

Bonilla, M.R., Akhmatskaya, E.

Invited talk | Heterogeneity in breast cancer: Integration of Cell-Patient Data to Tackle Tamoxifen Resistance.

Seminar at Bayes Centre, Heriot-Watt University, Edinburgh, UK, 31st March 2023 - Invited talk

Parga-Pazos, M., Vivanco, M., Akhmatskaya, E.

Invited talk | Numerical Integration in Hamiltonian Monte Carlo.

Graduate Mathematics Seminar programme at the USF, USF, Tampa, USA, 24 March 2023 - Invited talk

Nagar, L., Sanz-Serna, J.M., Akhmatskaya, E.

Invited talk | Adaptive Irreversible Hamiltonian Monte Carlo Methods with Applications.

'Third workshop on Monte Carlo methods in Warsaw'', Warsaw, Poland, 13-15 December 2023. - Invited talk

Akhmatskaya, E., Nagar, L., Fernandez-Pendas, M., Parga-Pazos, M., Radivojevic, T., Sanz Serna, J.M.

Invited talk | Impact of Correlation, Irreversibility and Importance Sampling on Effective Sample Size (ESS).

Workshop on Hamiltonian Monte Carlo and Splitting Methods, Universitat Jaume I, Castellón, Spain, 22-24 November 2023. - Invited talk

Parga-Pazos, M., Akhmatskaya, E., Elvira, V., Fernandez, M.

Invited talk | Multiple Time-scale (MTS) Multi-stage Splitting Integrators for Molecular Dynamics.

Workshop on Hamiltonian Monte Carlo and Splitting Methods, Universitat Jaume I, Castellón, Spain, 22-24 November 2023. - Invited talk

Nagar, L., Akhmatskaya, E., Leite, M.C.A.

Invited talk | An Atom’s-eye View of the Lithium Dynamics at the Dual-doped Ga0.15/Scy -Li7La3Zr2O12.

Seminar at the University of St Andrews, St Andrews, UK, 11 December 2023. - Invited talk

Cortes, H.A., R. Bonilla, M., Früchtl, H., van Mourik, T., Carrasco, J., Akhmatskaya, E.

Oral presentation | Mathematically Advanced Atomistic Modelling of Diffusion Processes.

1st European School on Advanced Materials (ESAM2023), Gandia, Valencia, Spain, 15 October 2023 - Oral presentation

Cortes, H.A., Das, B.K., Rincon Bonilla, M., Marinero, E., Carrasco, J., Akhmatskaya, E.

Oral presentation | Reducing Complexity of a Population Balance Model for Synthesis of Composite Polymer Particles.

ICIAM 2023 - 10th International Congress on Industrial and Applied Mathematics, Waseda University, Tokyo, Japan, 20-25 August 2023 - Oral presentation

Rusconi, S., Schenk, C., Zarnescu, A., Akhmatskaya, E.

2022

Invited talk | Modelling and simulation of polymer/ceramic composite electrolyte materials using molecular dynamics simulations.

Dynamical Systems Applied to Biology and Natural Science - DSABNS 2022. Bilbao, Spain. February 8 - 11, 2022 - Invited talk

Bonilla M.R., Garcia-Daza F., Carrasco J., Akhmatskaya, E.

Invited talk | HaiCS in Action: A case study on Bayesian inference for genetics

The project meeting on “Métodos de integración geométrica para problemas cuánticos, mecánica celeste y simulaciones Monte Carlo”. Universidad Jaume I, Castellón, Spain. June 20 - 21, 2022 - Invited talk

Parga Pazos, M., Akhmatskaya E., M. Vivanco

Invited talk | Adaptive multi-stage integration approach for Hamiltonian Monte Carlo

Nagar L., Akhmatskaya E., Fernandez-Pendas M.

Invited talk | Resistencia a terapia endocrina en cáncer de mama

BIOARABA Meeting on “Mathematical modelling in healthcare: getting the most from knowledge and data”. BIOARABA, Vitoria/Gazteiz, Spain. April 5, 2022. - Invited talk

Cusimano N., Parga Pazos M., Akhmatskaya E., Vivanco M.

Invited talk | PADÉ_II, ICS_Regge, and DCS_Regge : computer programs which may help to learn more about what happens in a chemical reaction

XVIth Quantum Reactive Scattering Workshop - Invited talk

E. Akhmatskaya, and D. Sokolovski2,

Oral presentation | Bayflux: A Bayesian Method to Quantify Fluxes at the Genome Scale.

The 2022 Synthetic Biology: Engineering, Evolution & Design (SEED). Arlington, VA, USA. May 2-5, 2022 - Oral presentation

Backman T., Schenk C., Radivojevic T., Akhmatskaya E., Garcia Martin H.

Oral presentation | Towards a Molecular Understanding of the Interfacial Li-ion Dynamics in Composite Solid-State Electrolytes: the Case of polyethylene oxide (PEO): Li7La3Zr2O12 (LLZO) Composites

Materials Research Society - MRS Fall conference. Boston, USA. November 26 - December 2, 2022 - Oral presentation

Bonilla M.R., Garcia-Daza F., Cortés H.A., Carrasco J., Akhmatskaya, E.

2021

Conference organization | Member of Scientific Committee

Fifth Edition of the Joint Meeting of the Sociedad Matemática Mexicana and RSME,Guanajuato, Mexico, 14-18 June 2021 - Conference organization

Akhmatskaya, E.

Conference organization | Member of Scientific Committee

The 9th edition of the International Conference on Computational Methods for Coupled Problems in Science and Engineering (COUPLED PROBLEMS 2021), Chia Laguna, Sardinia, Italy, 13-16 June 2021 - Conference organization

Akhmatskaya, E.

Conference organization | Mini-simposium Organizer

Mini-symposium “Predictive Multiscale Materials Design with Mathematical Modelling and Machine Learning” within the SIAM Conference on Mathematical Aspects of Materials Science, MS21, Bilbao, Basque Country, Spain, 17-28 May 2021 - Conference organization

Akhmatskaya E., Melnik R.

Invited talk | A Multiscale Model for Prediction of Particles Morphology Formation.

SIAM Conference on Mathematical Aspects of Materials Science - MS 21, Bilbao, Basque Country, Spain - Invited talk

Rusconi S., Schenk C., Zarnescu A., Sokolovski D., Akhmatskaya E.

Invited talk | Mathematically Enhanced Atomistic Simulation of Advanced Energy Materials

ASTS Seminar at BIOVIA, Dassault Systemes , Cambridge - Invited talk

Akhmatskaya E., Bonilla M.R., Garcia F., Leon Chinchay C., Carrasco J.

Invited talk | Large-scale Atomistic Simulation of Prospective Energy Materials Using Advanced Numerical Techniques

Center of Excellence NOMATEN, National Centre for Nuclear Research, Otwock, Poland - Invited talk

Akhmatskaya E., Bonilla M.R., Garcia F., Leon Chinchay C., Carrasco J.

Invited talk | Optimization Problems Arising in the Complex Industrial Processes of Wine Fermentation and Polymerization.

21st ECMI Conference on Industrial and Applied Mathematics (ECMI2021) “EU-MATHS-IN: Success Stories of Mathematical Technologies in Societal Challenges and Industry” mini symposium, Bergische Universität Wuppertal, Germany - Invited talk

Schenk C., Rusconi S., Akhmatskaya E., Schulz V., Sokolovski D., Zarnescu A.

Invited talk | Predictive mathematical modeling of dynamical particle morphology formation in polymerization processes.

12th Conference on Dynamical Systems Applied to Biology and Natural Sciences Virtual DSABNS - Invited talk

Schenk C., Rusconi S., Akhmatskaya E., Sokolovski D., Zarnescu A.

Invited talk | Screening Energetically Stable Structures of LLZO garnets for Lithium-Ion Battery Applications.

SIAM Conference on Mathematical Aspects of Materials Science – MS 21, Bilbao, Spain - Invited talk

León C., Rincón Bonilla M., García Daza F.A., Melnik R., Akhmatskaya E.

Invited talk | Understanding Bulk and Interfacial Li-ion Transport in Li7La3Zr2O12 Garnets and Composite Solid Electrolytes Using Atomistic Simulations

MRS Fall 2021, Boston Massachusetts, USA - Invited talk

Carrasco J., Rincón Bonilla M., García Daza F., Ranque P., Aguesse F., Akhmatskaya E.

Invited talk | Hamiltonian Monte Carlo: Standard Practices Revisited.

13th International Conference on Monte Carlo Methods and Applications, MCM 2021, Mannheim, Germany - Invited talk

Akhmatskaya E., Nagar L., Fernández-Pendás M., Parga Pazos M., Puchhammer F., Radivojević T., Sanz-Serna J.M.

Oral presentation | Exploring Interfacial Li-ion exchange in polyethylene oxide: Li7La3Zr2O12 Composite Solid Electrolytes through Atomistic Simulations

2021 Fall Meeting of the European Materials Research Society (E-MRS), Virtual - Oral presentation

Rincón Bonilla M., García Daza F., Carrasco J., Akhmatskaya E.

2020

Conference organization | Member of Scientific Committee

12th International Conference on Dynamical Systems Applied to Biology and Natural Sciences, Bilbao, Spain, 2-5 February 2021. - Conference organization

Akhmatskaya, E.

Invited talk | Population Balance Modelling, Simulation and Optimization: From Wine Fermentation to Polymerization.

University of Trier, Trier, Germany - Invited talk

Schenk C., Rusconi S., Zarnescu A., Sokolovski D., Schulz V., Akhmatskaya E.

Invited talk | Population Balance Modelling, Simulation and Optimization for Advancements in Industrial Processes.

Chemical and Process Engineering Department University of Surrey, UK - Invited talk

Schenk C., Rusconi S., Zarnescu A., Sokolovski D., Schulz V., Akhmatskaya E.

Invited talk | Population Balance Approach for Predicting Polymer Particles Morphology

11th Conference on Dynamical Systems Applied to Biology and Natural Sciences (DSABNS), Università degli Studi di Trento, Trento, Italy - Invited talk

Rusconi S., Dutykh D., Zarnescu A., Sokolovski D., Akhmatskaya E.

Oral presentation | Understanding Li-ion transport and conductivity in Ga- and Al-substituted garnet-type Li7La3Zr2O12 solid electrolytes using atomistic simulations

The 44th International Conference and Exposition on Advanced Ceramics and Composites (ICACC 2020), Daytona Beach, Florida, USA - Oral presentation

Carrasco J., Garcia Daza F., Rincon Bonilla M., Akhmatskaya E.

Oral presentation | Hamiltonian Monte Carlo Applied to Inverse Problems in Imaging the Earth

The 14th International Conference in Monte Carlo & Quasi-Monte Carlo Methods in Scientific Computing, Oxford, UK - Oral presentation

Akhmatskaya E., Alvarez-Aramberri J., Pardo D., Puchhammer F., Radivojevic T., Uy W.I.T.

Oral presentation | Predictive Metabolic Modeling of Microbiomes and Human Metabolism Through Monte Carlo Sampling

ALOP (Algorithmic Optimization) symposium, Research Training Group ALOP, Trier University, Germany - Oral presentation

Schenk C., Akhmatskaya E., Garcia Martin H., Backman T., Radivojevic T.

Oral presentation | Hamiltonian Monte Carlo Bayesian Inference Approach Using Deep Learning for Modeling Metabolism

GAMM Juniors' Summer School on Learning Models from Data: Model Reduction, System Identification and Machine Learning - SAMM 2020, Virtual Event, Max Planck Institute for Dynamics of Complex Technical Systems, Magdeburg, Germany - Oral presentation

Schenk C., Akhmatskaya E., García-Martín H., Backman T., Radivojevic T.

2019

Invited talk | No Time at the End of the Tunnel?

Conference on Time and Fundamentals of Quantum Mechanics, Weizmann Institute of Science, Rehovot, Israel - Invited talk

Sokolovski D., Akhmatskaya E.

Invited talk | Multiscale Modelling of Ionic Conduction in Advanced Battery Materials

VIII International Conference on Coupled Problems in Science and Engineering, Coupled 2019, Sitges, Spain - Invited talk

Rincon Bonilla M., Garcia F., Carrasco J., Akhmatskaya E.

Invited talk | Study of Reactive Angular distributions with the DCS_Regge Software Package

XIV International Workshop on Quantum Reactive Scattering, QRS 2019, Saitama, Japan - Invited talk

Sokolovski D., Akhmatskaya E.

Invited talk | Assessment and Optimization of Candidate Materials for Energy Storage Applications

ICIAM 2019, Valencia, Spain - Invited talk

Akhmatskaya E., Rincon Bonilla M., Garcia Daza F., Carrasco J.

Invited talk | Multiscale Modeling & Simulation of Advanced Energy Materials

Shanghai University, Chaina - Invited talk

Akhmatskaya E., Bonilla M.R., Garcia F., Carrasco J.

Invited talk | Fail-Safe Hamiltonian Monte Carlo

Centre de Recerca Matematica (CRM), Barcelona, Spain - Invited talk

Akhmatskaya E., Fernández-Pendás M., Müller F., Pérez Heredia J., Radivojević T., Sanz-Serna J.M.

2018

Invited talk | Simulation of chemical reactions: software for analyzing resonance effects

ICCSME2018 - Invited talk

Sokolovski D., Akhmatskaya E.

Invited talk | What is measured by the ”weak measurements”, and why ”the tunneling time” may never be found

Quantum Frontiers and Foundations 2018 - Invited talk

Sokolovski D., Akhmatskaya E.

Oral presentation | Force field development and advanced force-field simulation of diffusion in solid energy materials

7th EuCheMS Chemistry Congress 2018 - Oral presentation

Rincon Bonilla M., Garcia Daza F., Lozano A., Escribano B., Carrasco J., Akhmatskaya E.

Oral presentation | Mathematically Enhanced Atomistic Simulation of Diffusion in Advanced Energy Materials

The 20th European Conference on Mathematics for Industry (ECMI) - Oral presentation

García Daza F., Rincon Bonilla M., Escribano B., Carrasco J., Akhmatskaya E.

Oral presentation | Transport of Na in NaxFePO4 cathode material: insights from advanced force-field Molecular Simulations

The 2018 E-MRS Spring Meeting and Exhibit - Oral presentation

Rincon Bonilla M., Lozano A., Escribano B., Carrasco J., Akhmatskaya E.

2017

Invited talk | Adaptive splitting integrators for modified Hamiltonian Monte Carlo methods

The International Conference on Scientific Computation and Differential Equations, SciCADE 2017 - Invited talk

Akhmatskaya E., Fernandez-Pendas M., Radivojevic T., Sanz-Serna J.M.

Invited talk | Regge poles as a practical tool: Towards software for analyzing resonance effects in reactive angular distributions

Quantum Reactive Scattering XIV, QRS XIV - Invited talk

Sokolovski D., Akhmatskaya E., de Fazio D.

Invited talk | Sampling With Modified Hamiltonians In Statistical Inference

Workshop on Hamiltonian Monte Carlo - Invited talk

Akhmatskaya E., Radivojevic T.

Invited talk | Modified Hamiltonian Monte Carlo methods in practice

Workshop on Hamiltonian Monte Carlo - Invited talk

Radivojevic T., Akhmatskaya E.

2016

Invited talk | Mix & Match Hamiltonian Monte Carlo

MSMSki V & Sixth IMS-ISBA Joint Meeting Bayes Comp - Invited talk

Akhmatskaya E., Radivoejevic T.

Invited talk | Towards an atomistic understanding of Sodium-Ion batteries’ perspectives

10th Congress on electronic structure: Principles and applications, ESPA 2016 - Invited talk

Akhmatskaya E., Escribano B., Lozano A., Carrasco J.

Invited talk | Adaptive two-stage integrators for sampling algorithms based on Hamiltonian dynamics

ICERM topical workshop “Stochastic numerical algorithms, multiscale modeling and high-dimensional data analytics” - Invited talk

Akhmatskaya E., Fernández-Pendás M.,Radivojevic T., Sanz-Serna J.M.

Invited talk | Prediction of Polymers Particles Morphology Development: Models and Methods

Fourth International Congress on Multiphysics, Multiscale, and Optimization Problems - Invited talk

Rusconi S., Akhmatskaya E., Dutykh D., Asua J.M., Hamzehlou S.

Invited talk | Mix & Match Hamiltonian Monte Carlo

Mathematical Perspectives in Biology - Invited talk

Akhmatskaya E., Radivojevic T.

Invited talk | First principles based modeling of prospective materials for Sodium-Ion batteries

Workshop on Mathematical solutions for Industry: Success stories and perspectives - Invited talk

Lozano A., Escribano B., Akhmatskaya E., Carrasco J.

Oral presentation | Hamiltonian Monte Carlo for high dimensional problems

BCAM-IMUVA Summer School on Uncertainty Quantification for Applied Problems - Oral presentation

Radivojevic T., Akhmatskaya E.

Oral presentation | First principles based modeling of prospective materials for Sodium-Ion batteries

The 19th European Conference on Mathematics for Industry, ESMI 2016 - Oral presentation

Lozano A., Escribano B., Akhmatskaya E., Katcho N., Carrasco J.

2015

Invited talk | Mathematical Modelling of Polymers Particles Production

The 8th International Congress on Industrial and Applied Mathematics, ICIAM 2015, Mini-symposium: Particle Systems and Particulate Flows in Environmental, Social and Industrial Applications - Invited talk

Rusconi S., Akhmatskaya E., Dutykh D., Sokolovski D., Asua J.M.

Invited talk | Methods for understanding total cross sections of chemical reactions

Symposium in honor of Professor A. Lagana “Virtual Environments and Detailed Simulation of Molecular Processes” - Invited talk

Sokolovski D., Akhmatskaya E., De Fazio D.

Invited talk | Adaptive Multi-scale Integrators with Optimal Energy Conservation

The International Conference on Scientific Computation and Differential Equations, SciCADE 2015 - Invited talk

Fernández-Pendás M., Akhmatskaya E., Sanz-Serna J.M.

Invited talk | Employing Modified Hamiltonians for Sampling Enhancement in Statistical Simulation

The International Conference on Scientific Computation and Differential Equations, SciCADE 2015 - Invited talk

Radivojevic T., Akhmatskaya E.

Invited talk | Mathematical Modelling of Polymers Particles Production

The 8th International Congress on Industrial and Applied Mathematics, ICIAM 2015, Mini-symposium: Success Stories of Spanish Industrial Mathematics with Industry - Invited talk

Rusconi S., Akhmatskaya E., Dutykh D., Sokolovski D., Asua J.M.

Invited talk | Regge Poles as a Practical Tool: Resonances in State-to-sate Integral Cross Sections of the F+HD-> HF+D Reaction

Quantum Reactive Scattering XIII, QRS XIII - Invited talk

Sokolovski D., Akhmatskaya E., De Fazio D.

Invited talk | Multi-Scale Simulation of Advanced Energy Materials

BCAM Workshop on Mathematics and its Applications - Invited talk

Escribano B., Akhmatskaya E., Lozano A., Carrasco J.

Invited talk | New Approaches for History Matching in Reservoir Simulation

GEA-GAM Workshop “Exploring the Earth” - Invited talk

Radivojevic T., Akhmatskaya E.

Poster presentation | Atomistic simulations of sodium iron phosphate materials for energy storage applications

Psi-k 2015 - Poster presentation

Lozano A., Escribano B., Akhmatskaya E., Carrasco J.

Poster presentation | Efficient sampling in multiscale simulation of sodium iron phosphate materials

CECAM-QMD: Next generation quantum based molecular dynamics: challenges and perspectives - Poster presentation

Escribano B., Lozano A., Akhmatskaya E., Carrasco J.

2014

Conference Paper | Computer software for understanding resonances and resonance-related phenomena in chemical reactions

Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) - Conference Paper

Sokolovski, D.; Akhmatskaya, E.

Invited talk | Resonance Effects in State-to-State Reactive Integral Cross Sections: a Simple Program for Numerical Complex Angular Momentum (CAM) Analysis

Quantum Days in Bilbao IV. Mathematical Methods in Atomic and Molecular Physics - Invited talk

Sokolovski D., Akhmatskaya E.

Invited talk | Mathematical Modeling of Latex Polymerization Processes

he 10th American Institute of Mathematical Sciences Conference on Dynamical Systems, Differential Equations and Applications, AIMS 2014 - Invited talk

Akhmatskaya E, Asua J.M., Rusconi S., Sokolovski D.

Invited talk | Multi-time-stepping Generalized Monte Carlo Methods

The 10th American Institute of Mathematical Sciences Conference on Dynamical Systems, Differential Equations and Applications - Invited talk

Escribano B., Akhmatskaya E., Reich S., Azpiroz J.M.

Invited talk | Mathematical Modeling of Chemical Reactions Kinetics

Quantum Days in Bilbao IV. Mathematical Methods in Atomic and Molecular Physics - Invited talk

Rusconi S., Akhmatskaya E., Sokolovski D., Asua J.M.

Invited talk | Improving the Efficiency in Sampling of the Posterior PDF for Reservoir-model Parameters

Math-in Workshop “Analisis constructivo de los diferentes enfoques” - Invited talk

Radivijevic T., Fernandez-Pendas M., Akhmatskaya E.