| 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 | 47 | 2019 |
| Evolution of the Spin Magnetic Moments and Atomic Valence of Vanadium in VCux+, VAgx+, and VAux+ Clusters (x = 3–14) WH Blades, AC Reber, SN Khanna, L López-Sosa, P Calaminici, ... The Journal Of Physical Chemistry A 121 (15), 2990-2999, 2017 | 35 | 2017 |
| First-principles investigation of adsorption and dissociation of molecular oxygen on pure Pd, Ni-doped Pd and NiPd alloy clusters H Cruz-Martínez, L López-Sosa, O Solorza-Feria, P Calaminici international journal of hydrogen energy 42 (51), 30310-30317, 2017 | 16 | 2017 |
| Nickel and copper doped palladium clusters from a first‐principles perspective L López‐Sosa, H Cruz‐Martínez, O Solorza‐Feria, P Calaminici International Journal of Quantum Chemistry 119 (22), e26013, 2019 | 10 | 2019 |
| A new route for the synthesis of ammonium thiotungstate, a catalyst precursor K Vega-Granados, M Del Valle, A Licea-Claverie, G Alonso-Núñez, ... Catalysis Letters 147, 1339-1346, 2017 | 9 | 2017 |
| Stability and catalytic properties of Pt–Ni clusters supported on pyridinic N-doped graphene nanoflakes: An auxiliary density functional theory study H Cruz-Martínez, H Rojas-Chávez, MA Valdés-Madrigal, L López-Sosa, ... Theoretical Chemistry Accounts 141 (9), 46, 2022 | 6 | 2022 |
| QM/MM with auxiliary DFT in deMon2k JD Samaniego-Rojas, LI Hernández-Segura, L López-Sosa, ... | 5 | 2021 |
| Isomerization Reactions of the Cu15V+ Cluster: A Density Functional Theory Study L López-Sosa, JA Sanchez-Álvarez, P Calaminici The Journal of Physical Chemistry A 126 (16), 2463-2470, 2022 | 3 | 2022 |
| Cartesian constraints in QM/MM optimizations L López‐Sosa, P Calaminici, AM Köster Journal of Computational Chemistry 44 (30), 2358-2368, 2023 | 2 | 2023 |
| Stability and activity of PdCu clusters embedded on pyridinic N-doped graphene: a density functional theory investigation D Ruiz-Villalobos, L López-Sosa, B García-Hilerio, P Calaminici, ... Molecular Physics 121 (5), e2192826, 2023 | 1 | 2023 |
| Cycloaddition reactions via “on water” protocol reactions: A density functional theory study L López‐Sosa, P Calaminici Journal of Computational Chemistry 45 (10), 595-609, 2024 | | 2024 |
| Spin Moments and Stability of VCun Clusters: The curious case of VCu, VCu, and VCu W Blades, A Reber, S Khanna, L Sosa, P Calaminici, A Koster Bulletin of the American Physical Society 61, 2016 | | 2016 |
| Spin Moments and Stability of VCun+ Clusters: The curious case of VCu< msubsup> 4+, VCu< msubsup> 8+, and VCu< msubsup> 12+ W Blades, A Reber, S Khanna, L Sosa, P Calaminici, A Koster APS March Meeting Abstracts 2016, X6. 010, 2016 | | 2016 |
Patrizia CalaminiciChemistry Department, Cinvestav, MEXICO在 cinvestav.mx 的电子邮件经过验证
