| Double asymptotic expansion of three-center electronic repulsion integrals A Alvarez-Ibarra, AM Köster The Journal of Chemical Physics 139 (2), 2013 | 46 | 2013 |
| Molecular simulations with in-deMon2k QM/MM, a tutorial-review A de la Lande, A Alvarez-Ibarra, K Hasnaoui, F Cailliez, X Wu, T Mineva, ... Molecules 24 (9), 1653, 2019 | 42 | 2019 |
| Auxiliary density functional theory: From molecules to nanostructures P Calaminici, A Alvarez-Ibarra, D Cruz-Olvera, VD Dominguez-Soria, ... Handbook of computational chemistry, 1, 2016 | 36 | 2016 |
| The physical stage of radiolysis of solvated DNA by high-energy-transfer particles: insights from new first principles simulations A Alvarez-Ibarra, A Parise, K Hasnaoui, A de la Lande Physical Chemistry Chemical Physics 22 (15), 7747-7758, 2020 | 30 | 2020 |
| QM/MM calculations with deMon2k DR Salahub, SY Noskov, B Lev, R Zhang, V Ngo, A Goursot, P Calaminici, ... Molecules 20 (3), 4780-4812, 2015 | 28 | 2015 |
| deMon 2k, version 3, deMon Developers AM Köster, G Geudtner, A Alvarez-Ibarra, P Calaminici, ME Casida, ... Mexico City, 2011 | 24 | 2011 |
| Asymptotic expansion for electrostatic embedding integrals in QM/MM calculations A Alvarez-Ibarra, AM Köster, R Zhang, DR Salahub Journal of chemical theory and computation 8 (11), 4232-4238, 2012 | 23 | 2012 |
| A new mixed self-consistent field procedure A Alvarez-Ibarra, AM Köster Molecular Physics 113 (19-20), 3128-3140, 2015 | 22 | 2015 |
| Quantum chemical topology of the electron localization function in the field of attosecond electron dynamics A Parise, A Alvarez-Ibarra, X Wu, X Zhao, J Pilmé, A de la Lande The Journal of Physical Chemistry Letters 9 (4), 844-850, 2018 | 21 | 2018 |
| Variational Density Fitting with a Krylov Subspace Method JN Pedroza-Montero, JL Morales, G Geudtner, A Álvarez-Ibarra, ... Journal of chemical theory and computation 16 (5), 2965-2974, 2020 | 19 | 2020 |
| Influence of Spin Multiplicity on the Melting of Na55+ JM Vásquez-Pérez, GU Gamboa, D Mejía-Rodríguez, A Alvarez-Ibarra, ... The journal of physical chemistry letters 6 (22), 4646-4652, 2015 | 15 | 2015 |
| Retardation in electron dynamics simulations based on time-dependent density functional theory X Wu, A Alvarez-Ibarra, DR Salahub, A de la Lande The European Physical Journal D 72, 1-11, 2018 | 12 | 2018 |
| First Principles Computational Biochemistry with deMon2k A Alvarez-Ibarra, P Calaminici, A Goursot, CZ Gómez-Castro, ... Frontiers in Computational Chemistry, 281-325, 2015 | 7 | 2015 |
| Electron and Molecular Dynamics Simulations with Polarizable Embedding A Alvarez-Ibarra, KA Omar, K Hasnaoui, A de la Lande Multiscale Dynamics Simulations, 117-143, 2021 | 5 | 2021 |
| deMon2k Program AM Koster, G Geudtner, A Alvarez-Ibarra, P Calaminici, ME Casida, ... Cinvestav, Mexico City, 2011 | 5 | 2011 |
| Version 6. The deMon developers AM Köster, G Geudtner, A Alvarez-Ibarra, P Calaminici, ME Casida, ... Cinvestav, 2018 | 4 | 2018 |
| Current status of deMon2k for the investigation of the early stages of matter irradiation by time-dependent DFT approaches KA Omar, FA Korsaye, R Tandiana, D Tolu, J Deviers, X Wu, A Parise, ... The European Physical Journal Special Topics 232 (13), 2167-2193, 2023 | 2 | 2023 |
