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Physical Chemistry Chemical Physics : PCCP
|
January 3, 2015
Reactivity of the free and (5,5)-carbon nanotube-supported AuPt bimetallic clusters towards O2 activation: a theoretical study
Fazel Shojaei, Masoumeh Mousavi, Fariba Nazari, et al.
Journal of Chemical Theory and Computation
|
August 19, 2025
Machine Learning Potential Analysis of Structural Transition in Cu and Ag Nanoparticles: From Icosahedral to Face-Centered Cubic
Yongpeng Yang, Jingli Han, Francesc Viñes, et al.
Journal of Molecular Modeling
|
May 7, 2024
Chemical bonding and electronic properties along Group 13 metal oxides
Samadhan Kapse, Maria Voccia, Francesc Viñes, et al.
Journal of Computational Chemistry
|
December 5, 2024
Density Functional Theory (DFT) and Time-Dependent DFT (TDDFT) Studies of Porphyrin Adsorption on Graphene: Insights on the Effect of Substituents and Central Metal on Adsorption Energies
Rayene Gara, Ángel Morales-García, Youssef Arfaoui, et al.
Journal of the American Chemical Society
|
August 4, 2005
Why copper is intrinsically more selective than silver in alkene epoxidation: ethylene oxidation on Cu(111) versus Ag(111)
Daniel Torres, Nuria Lopez, Francesc Illas, et al.
The Journal of Chemical Physics
|
July 21, 2004
Combining molecular dynamics and ab initio quantum-chemistry to describe electron transfer reactions in electrochemical environments
David Dominguez-Ariza, Christoph Hartnig, Carmen Sousa, et al.
Nanoscale
|
December 5, 2013
Bandgap engineering through nanoporosity
Ilker Demiroglu, Sergio Tosoni, Francesc Illas, et al.
Physical Chemistry Chemical Physics : PCCP
|
September 25, 2014
A study on adatom transport through (√3 × √3)-R30°-CH3S self-assembled monolayers on Au(111) using first principles calculations
D Paulius, D Torres, F Illas, et al.
Physical Chemistry Chemical Physics : PCCP
|
March 27, 2019
Double-well potential energy surface in the interaction between h-BN and Ni(111)
Jorge Ontaneda, Francesc Viñes, Francesc Illas, et al.
The Journal of Chemical Physics
|
July 3, 2020
On the use of DFT+U to describe the electronic structure of TiO<sub>2</sub> nanoparticles: (TiO<sub>2</sub>)<sub>35</sub> as a case study
Ángel Morales-García, Stephen Rhatigan, Michael Nolan, et al.
Page
of 30
Search research articles
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Showing results (91-100 of 292) with videos related to
Sort By:
Page
of 30
Physical Chemistry Chemical Physics : PCCP
|
January 3, 2015
Reactivity of the free and (5,5)-carbon nanotube-supported AuPt bimetallic clusters towards O2 activation: a theoretical study
Fazel Shojaei, Masoumeh Mousavi, Fariba Nazari, et al.
Journal of Chemical Theory and Computation
|
August 19, 2025
Machine Learning Potential Analysis of Structural Transition in Cu and Ag Nanoparticles: From Icosahedral to Face-Centered Cubic
Yongpeng Yang, Jingli Han, Francesc Viñes, et al.
Journal of Molecular Modeling
|
May 7, 2024
Chemical bonding and electronic properties along Group 13 metal oxides
Samadhan Kapse, Maria Voccia, Francesc Viñes, et al.
Journal of Computational Chemistry
|
December 5, 2024
Density Functional Theory (DFT) and Time-Dependent DFT (TDDFT) Studies of Porphyrin Adsorption on Graphene: Insights on the Effect of Substituents and Central Metal on Adsorption Energies
Rayene Gara, Ángel Morales-García, Youssef Arfaoui, et al.
Journal of the American Chemical Society
|
August 4, 2005
Why copper is intrinsically more selective than silver in alkene epoxidation: ethylene oxidation on Cu(111) versus Ag(111)
Daniel Torres, Nuria Lopez, Francesc Illas, et al.
The Journal of Chemical Physics
|
July 21, 2004
Combining molecular dynamics and ab initio quantum-chemistry to describe electron transfer reactions in electrochemical environments
David Dominguez-Ariza, Christoph Hartnig, Carmen Sousa, et al.
Nanoscale
|
December 5, 2013
Bandgap engineering through nanoporosity
Ilker Demiroglu, Sergio Tosoni, Francesc Illas, et al.
Physical Chemistry Chemical Physics : PCCP
|
September 25, 2014
A study on adatom transport through (√3 × √3)-R30°-CH3S self-assembled monolayers on Au(111) using first principles calculations
D Paulius, D Torres, F Illas, et al.
Physical Chemistry Chemical Physics : PCCP
|
March 27, 2019
Double-well potential energy surface in the interaction between h-BN and Ni(111)
Jorge Ontaneda, Francesc Viñes, Francesc Illas, et al.
The Journal of Chemical Physics
|
July 3, 2020
On the use of DFT+U to describe the electronic structure of TiO<sub>2</sub> nanoparticles: (TiO<sub>2</sub>)<sub>35</sub> as a case study
Ángel Morales-García, Stephen Rhatigan, Michael Nolan, et al.
Page
of 30