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
52 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
39 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
18 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
12 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
8 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
7 2022 QM/MM with auxiliary DFT in deMon2k JD Samaniego-Rojas, LI Hernández-Segura, L López-Sosa, ...
6 2021 Cartesian constraints in QM/MM optimizations L López‐Sosa, P Calaminici, AM Köster
Journal of Computational Chemistry 44 (30), 2358-2368, 2023
3 2023 Isomerization Reactions of the Cu15 V+ 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 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
2 2023 Structural transformation in Pd nanoclusters induced by Cu doping: an ADFT study L Santiago-Silva, H Cruz-Martínez, H Rojas-Chávez, L López-Sosa, ...
Journal of Molecular Modeling 31 (3), 79, 2025
2025 Metal Dimers‐Doped h‐BN Structures as Novel Toxic Gases Sensors With Enhanced Sensitivity Properties: An ADFT Study H Cruz‐Martínez, H Rojas‐Chávez, L Santiago‐Silva, L López‐Sosa, ...
Journal of Computational Chemistry 46 (5), e70062, 2025
2025 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 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, MEXICOEmail yang diverifikasi di cinvestav.mx