Cartesian constraints in QM/MM optimizations
López‐Sosa, L., Calaminici, P., Köster, A. M.
Published in Journal of computational chemistry (15.11.2023)
Published in Journal of computational chemistry (15.11.2023)
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On the structural, energetic, and magnetic properties of M@Pd (M = Co, Ni, and Cu) core–shell nanoclusters and their comparison with pure Pd nanoclusters
Cruz-Martínez, H., Solorza-Feria, O., Calaminici, P., Medina, D.I.
Published in Journal of magnetism and magnetic materials (15.08.2020)
Published in Journal of magnetism and magnetic materials (15.08.2020)
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Journal Article
Stability and catalytic properties of Pt–Ni clusters supported on pyridinic N-doped graphene nanoflakes: an auxiliary density functional theory study
Cruz-Martínez, H., Rojas-Chávez, H., Valdés-Madrigal, M. A., López-Sosa, L., Calaminici, P.
Published in Theoretical chemistry accounts (01.09.2022)
Published in Theoretical chemistry accounts (01.09.2022)
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Journal Article
NiPdPt trimetallic nanoparticles as efficient electrocatalysts towards the oxygen reduction reaction
Cruz-Martínez, H., Tellez-Cruz, M.M., Rojas-Chávez, H., Ramírez-Herrera, C.A., Calaminici, P., Solorza-Feria, O.
Published in International journal of hydrogen energy (09.05.2019)
Published in International journal of hydrogen energy (09.05.2019)
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Journal Article
Electrocatalysis of oxygen reduction on CoNi-decorated-Pt nanoparticles: A theoretical and experimental study
Flores-Rojas, E., Cruz-Martínez, H., Tellez-Cruz, M.M., Pérez-Robles, J.F., Leyva-Ramírez, M.A., Calaminici, P., Solorza-Feria, O.
Published in International journal of hydrogen energy (28.12.2016)
Published in International journal of hydrogen energy (28.12.2016)
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Journal Article
Influence of Spin Multiplicity on the Melting of Na55
Vásquez-Pérez, J. M, Gamboa, G. U, Mejía-Rodríguez, D, Alvarez-Ibarra, A, Geudtner, G, Calaminici, P, Köster, A. M
Published in The journal of physical chemistry letters (19.11.2015)
Published in The journal of physical chemistry letters (19.11.2015)
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Journal Article
A Combined DFT and Experimental Investigation of Pt-Wrapped CoNi Nanoparticles for the Oxygen Reduction Reaction
Flores-Rojas, E., Cruz-Martínez, H., Rojas-Chávez, H., Tellez-Cruz, M. M., Reyes-Rodríguez, J. L., Cabañas-Moreno, J. G., Calaminici, P., Solorza-Feria, O.
Published in Electrocatalysis (01.11.2018)
Published in Electrocatalysis (01.11.2018)
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Journal Article
Theoretical study of the structure and properties of Na-MOR and H-MOR zeolite models
Dominguez-Soria, V D, Calaminici, P, Goursot, A
Published in The Journal of chemical physics (21.10.2007)
Published in The Journal of chemical physics (21.10.2007)
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Journal Article
Structural changes of Pd13 upon charging and oxidation/reduction
Reveles, J Ulises, Köster, A M, Calaminici, P, Khanna, S N
Published in The Journal of chemical physics (21.03.2012)
Published in The Journal of chemical physics (21.03.2012)
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Journal Article
Contribution of high-energy conformations to NMR chemical shifts, a DFT-BOMD study
GOURSOT, A, MINEVA, T, VASQUEZ-PEREZ, J. M, CALAMINICI, P, KÖSTER, A. M, SALAHUB, D. R
Published in Physical chemistry chemical physics : PCCP (21.01.2013)
Published in Physical chemistry chemical physics : PCCP (21.01.2013)
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