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Subject : density functionals

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Dissertation/ Thesis

First-principles computational modelling of novel anti-perovskite halide materials for energy materials applications

Authors : Benítez Colominas, Pol;

Subjects: Àrees temàtiques de la UPC::Enginyeria dels materials; Funcional de densitat, Teoria del; materials science

Source: UPCommons. Portal del coneixement obert de la UPCUniversitat Politècnica de Catalunya (UPC)

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Dissertation/ Thesis

Desenvolupament de models per nanopartícules de TiO2 i ZnO en fotocatàlisis

Authors : Lamiel Garcia, Josep Oriol; University/Department: Universitat de Barcelona. Departament de Ciència dels Materials i Química Física; ...

Subjects: Òxid de zinc; Óxido de cinc; Zinc oxide

Source: TDX (Tesis Doctorals en Xarxa)

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Dissertation/ Thesis

Density functional modelling of materials for fuel cell catalysts with reduced content of critical components

Authors : Figueroba Sánchez, Alberto; University/Department: Universitat de Barcelona. Departament de Ciència dels Materials i Química Física; ...

Subjects: Catàlisi heterogènia; Catálisis heterogénea; Heterogeneus catalysis

Source: TDX (Tesis Doctorals en Xarxa)

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Academic Journal

Role of N Doping in the Reduction of Titania Nanostructures

Authors : Remesal, Elena R.; Morales García, Ángel; Illas i Riera, Francesc

Subjects: Òxids; Teoria del funcional de densitat; Titani

Source: Articles publicats en revistes (Ciència dels Materials i Química Física)

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Academic Journal

Electronic and electrocatalytic properties of PbTiO3: unveiling the effect of strain and oxygen vacancy

Authors : Bendaoudi, L.; Ouahrani, T.; Daouli, A.

Subjects: Fotocatàlisi; Teoria del funcional de densitat; Hidrogen

Source: Articles publicats en revistes (Ciència dels Materials i Química Física)

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Academic Journal

Collection of Partition Coefficients in Hexadecyltrimethylammonium Bromide, Sodium Cholate, and Lithium Perfluorooctanesulfonate Micellar Solutions: Experimental Determination and Computational Predictions

Authors : Saranjam, Leila; Nedyalkova, Miroslava; Fuguet i Jordà, Elisabet

Subjects: Teoria del funcional de densitat; Liti; Micel·les

Source: Articles publicats en revistes (Ciència dels Materials i Química Física)

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Academic Journal

Theoretical Analysis of Magnetic Coupling in the Ti2C Bare MXene

Authors : García-Romeral, Néstor; Morales-García, Ángel; Viñes Solana, Francesc

Subjects: Ferromagnetisme; Teoria del funcional de densitat; Titani

Source: Articles publicats en revistes (Ciència dels Materials i Química Física)

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Academic Journal

Theoretical calculations of the effect of nitrogen substitution on the structural, vibrational, and electronic properties of wolframite-type ScTaO4 at ambient conditions

Authors : Karaouzène, Lotfi I.; Ouahrani, Tarik; Morales García, Ángel

Subjects: Teoria del funcional de densitat; Nitrogen; Estructura electrònica

Source: Articles publicats en revistes (Ciència dels Materials i Química Física)

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Academic Journal

Upgrading the peroxi-coagulation treatment of complex water matrices using a magnetically assembled mZVI/DSA anode: Insights into the importance of ClO radical

Authors : Rao, Tiantong; Ma, Xiaodong; Yang, Qiusheng

Subjects: Depuració de l'aigua; Teoria del funcional de densitat; Electroquímica

Source: Articles publicats en revistes (Ciència dels Materials i Química Física)

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Academic Journal

Stability of oxidized states of free-standing and ceria-supported PtOx particles

Authors : Quinlivan Domínguez, Jon E.; Neyman, Konstantin M.; Bruix, Albert

Subjects: Materials nanoestructurats; Metalls; Teoria del funcional de densitat

Source: Articles publicats en revistes (Ciència dels Materials i Química Física)

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Search Results

Your Filters

First-principles computational modelling of novel anti-perovskite halide materials for energy materials applications

Desenvolupament de models per nanopartícules de TiO2 i ZnO en fotocatàlisis

Density functional modelling of materials for fuel cell catalysts with reduced content of critical components

Role of N Doping in the Reduction of Titania Nanostructures

Electronic and electrocatalytic properties of PbTiO3: unveiling the effect of strain and oxygen vacancy

Collection of Partition Coefficients in Hexadecyltrimethylammonium Bromide, Sodium Cholate, and Lithium Perfluorooctanesulfonate Micellar Solutions: Experimental Determination and Computational Predictions

Theoretical Analysis of Magnetic Coupling in the Ti2C Bare MXene

Theoretical calculations of the effect of nitrogen substitution on the structural, vibrational, and electronic properties of wolframite-type ScTaO4 at ambient conditions

Upgrading the peroxi-coagulation treatment of complex water matrices using a magnetically assembled mZVI/DSA anode: Insights into the importance of ClO radical

Stability of oxidized states of free-standing and ceria-supported PtOx particles

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