First-principle study of the structures, growth pattern, and properties of (Pt 3 Cu) n , n = 1-9, clusters
Galindo-Uribe, Carlos Daniel, Calaminici, Patrizia, Cruz-Martínez, Heriberto, Cruz-Olvera, Domingo, Solorza-Feria, Omar
Published in The Journal of chemical physics (21.04.2021)
Published in The Journal of chemical physics (21.04.2021)
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One-Pot Graphene Supported Pt3Cu Nanoparticles—From Theory towards an Effective Molecular Oxygen Reduction Reaction Catalyst
Galindo-Uribe, Carlos Daniel, Geudtner, Gerald, Calaminici, Patrizia, Solorza-Feria, Omar
Published in Molecules (Basel, Switzerland) (28.06.2023)
Published in Molecules (Basel, Switzerland) (28.06.2023)
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Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters
Lourenço, Maicon Pierre, Herrera, Lizandra Barrios, Hostaš, Jiří, Calaminici, Patrizia, Köster, Andreas M., Tchagang, Alain, Salahub, Dennis R.
Published in Theoretical chemistry accounts (01.08.2021)
Published in Theoretical chemistry accounts (01.08.2021)
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On the growth behavior, structures, energy, and magnetic properties of bimetallic MnPdn (M = Co, Ni; n = 1–10) clusters
Cruz-Martínez, Heriberto, Cervantes-Flores, Aldo, Solorza-Feria, Omar, Medina, Dora I., Calaminici, Patrizia
Published in Theoretical chemistry accounts (2021)
Published in Theoretical chemistry accounts (2021)
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Exchange-correlation kernel for perturbation dependent auxiliary functions in auxiliary density perturbation theory
Hernández-Segura, Luis I., Olvera-Rubalcava, Flor A., Flores-Moreno, Roberto, Calaminici, Patrizia, Köster, Andreas M.
Published in Journal of molecular modeling (01.09.2024)
Published in Journal of molecular modeling (01.09.2024)
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A new active learning approach for adsorbate–substrate structural elucidation in silico
Lourenço, Maicon Pierre, Herrera, Lizandra Barrios, Hostaš, Jiří, Calaminici, Patrizia, Köster, Andreas M., Tchagang, Alain, Salahub, Dennis R.
Published in Journal of molecular modeling (01.06.2022)
Published in Journal of molecular modeling (01.06.2022)
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Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review
de la Lande, Aurélien, Alvarez-Ibarra, Aurelio, Hasnaoui, Karim, Cailliez, Fabien, Wu, Xiaojing, Mineva, Tzonka, Cuny, Jérôme, Calaminici, Patrizia, López-Sosa, Luis, Geudtner, Gerald, Navizet, Isabelle, Garcia Iriepa, Cristina, Salahub, Dennis R, Köster, Andreas M
Published in Molecules (Basel, Switzerland) (26.04.2019)
Published in Molecules (Basel, Switzerland) (26.04.2019)
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Evolution of the Spin Magnetic Moments and Atomic Valence of Vanadium in VCux+, VAgx+, and VAux+ Clusters (x = 3-14)
Blades, William H, Reber, Arthur C, Khanna, Shiv N, López-Sosa, Luis, Calaminici, Patrizia, Köster, Andreas M
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (20.04.2017)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (20.04.2017)
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Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory
Zuniga-Gutierrez, Bernardo, Camacho-Gonzalez, Monica, Bendana-Castillo, Alfonso, Simon-Bastida, Patricia, Calaminici, Patrizia, Köster, Andreas M
Published in The Journal of chemical physics (14.09.2015)
Published in The Journal of chemical physics (14.09.2015)
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QM/MM calculations with deMon2k
Salahub, Dennis R, Noskov, Sergei Yu, Lev, Bogdan, Zhang, Rui, Ngo, Van, Goursot, Annick, Calaminici, Patrizia, Köster, Andreas M, Alvarez-Ibarra, Aurelio, Mejía-Rodríguez, Daniel, Řezáč, Jan, Cailliez, Fabien, de la Lande, Aurélien
Published in Molecules (16.03.2015)
Published in Molecules (16.03.2015)
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Book Review
Revisión sobre la síntesis de grafeno por exfoliación en fase líquida: Mecanismos, factores y técnicas
Carlos Daniel Galindo-Uribe, Patrizia Calaminici, Omar Solorza-Feria
Published in Uniciencia (01.06.2022)
Published in Uniciencia (01.06.2022)
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First-principle investigation of structures and energy properties of $$({\textbf {Pt}}_{3}{} {\textbf {Cu}})_{{\varvec{n}}}$$, n = 10–11 nanoclusters
Galindo-Uribe, Carlos D., Calaminici, Patrizia, Solorza-Feria, Omar
Published in Theoretical chemistry accounts (01.02.2023)
Published in Theoretical chemistry accounts (01.02.2023)
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Journal Article
One-Pot Graphene Supported Pt[sub.3]Cu Nanoparticles—From Theory towards an Effective Molecular Oxygen Reduction Reaction Catalyst
Galindo-Uribe, Carlos Daniel, Geudtner, Gerald, Calaminici, Patrizia, Solorza-Feria, Omar
Published in Molecules (Basel, Switzerland) (01.06.2023)
Published in Molecules (Basel, Switzerland) (01.06.2023)
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