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Quantum hardware calculations of the activation and dissociation of nitrogen on iron clusters and surfaces

Physical chemistry chemical physics : PCCP, 2024-02, Vol.26 (7), p.5895-596

2024

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Quantum computational quantification of protein–ligand interactions

International journal of quantum chemistry, 2022-11, Vol.122 (22), p.n/a

2022

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Oxygen adsorption on small PtNi nanoalloys

PCCP. Physical chemistry chemical physics (Print), 2011-01, Vol.13 (17), p.7701-7707

2011

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Enhanced thermoelectric performance of Sn-doped Cu3SbS4

Journal of materials chemistry. C, Materials for optical and electronic devices, 2018, Vol.6 (31), p.8546-8552

2018

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Structural and electronic evolution in the Cu3SbS4–Cu3SnS4 solid solution

Journal of materials chemistry. C, Materials for optical and electronic devices, 2020-01, Vol.8 (33), p.11508-11516

2020

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Geometrical Effects on the Magnetic Properties of Nanoparticles

Nano letters, 2016-04, Vol.16 (4), p.2885-2889

2016

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Structural stability and uniformity of magnetic Pt 13 nanoparticles in NaY zeolite

Nanoscale, 2017-10, Vol.9 (40), p.15658-15665

2017

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Structural stability and uniformity of magnetic Pt13 nanoparticles in NaY zeolite

Nanoscale, 2017-10, Vol.9 (40), p.15658-15665

2017

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Structural stability and uniformity of magnetic Pt13 nanoparticles in NaY zeoliteElectronic supplementary information (ESI) available: A full description of the adopted computational procedure, a table as in Fig. 2 for all the selected 14 isomers is present (see Fig. S1); we report the energy stability and a Bader charge analysis (see Fig. S2), the analysis of the pair distance distribution function in the zeolite (Fig. S3), and a plot of the spin densities and the highest occupied molecular orb

2017-10

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Chemical order and magnetic properties in small Mx−2N2 nanoalloys

The European physical journal. D, Atomic, molecular, and optical physics, 2013-03, Vol.67 (3), Article 49

2013

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Sampling the energy landscape of Pt13 with metadynamics

The European physical journal. D, Atomic, molecular, and optical physics, 2013, Vol.67 (2), Article 24

2013

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Modeling the melting of multicomponent systems: the case of MgSiO3 perovskite under lower mantle conditions

Scientific reports, 2016-07, Vol.6 (1), p.29830-29830, Article 29830

2016

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Structural and electronic evolution in the Cu 3 SbS 4 –Cu 3 SnS 4 solid solution

Journal of materials chemistry. C, Materials for optical and electronic devices, 2020-08, Vol.8 (33), p.11508-11516

2020

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Structural and electronic evolution in the CuSbS-CuSnS solid solution

Journal of materials chemistry. C, Materials for optical and electronic devices, 2020-08, Vol.8 (33), p.1158-11516

2020

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Enhanced thermoelectric performance of Sn-doped Cu3SbS4Electronic supplementary information (ESI) available. See DOI: 10.1039/c8tc02481b

2018-08

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Enhanced thermoelectric performance of Sn-doped Cu 3 SbS 4

Journal of materials chemistry. C, Materials for optical and electronic devices, 2018, Vol.6 (31), p.8546-8552

2018

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Electronic structure of BaFe2As2 as obtained from DFT/ASW first-principles calculations

Annalen der Physik, 2010-08, Vol.522 (8), p.594-600

2010

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Br2(X) Microsolvation in Helium Clusters: Effect of the Interaction on the Quantum Solvent Density Distribution

Chemphyschem, 2005-07, Vol.6 (7), p.1348-1356

2005

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Br 2 (X) Microsolvation in Helium Clusters: Effect of the Interaction on the Quantum Solvent Density Distribution

Chemphyschem, 2005-07, Vol.6 (7), p.1348-1356

2005

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Adatom-induced lateral inhomogeneity of quantum well states in metal multilayers

Physical review. B, Condensed matter and materials physics, 2010-07, Vol.82 (3), Article 033406

2010

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Br2(X) microsolvation in helium clusters : Effect of the interaction on the quantum solvent density distribution

Chemphyschem, 2005, Vol.6 (7), p.1347-1356

2005

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Quantum hardware calculations of the activation and dissociation of nitrogen on iron clusters and surfaces

Quantum computational quantification of protein–ligand interactions

Oxygen adsorption on small PtNi nanoalloys

Enhanced thermoelectric performance of Sn-doped Cu3SbS4

Structural and electronic evolution in the Cu3SbS4–Cu3SnS4 solid solution

Geometrical Effects on the Magnetic Properties of Nanoparticles

Structural stability and uniformity of magnetic Pt 13 nanoparticles in NaY zeolite

Structural stability and uniformity of magnetic Pt13 nanoparticles in NaY zeolite

Chemical order and magnetic properties in small Mx−2N2 nanoalloys

Sampling the energy landscape of Pt13 with metadynamics

Modeling the melting of multicomponent systems: the case of MgSiO3 perovskite under lower mantle conditions

Structural and electronic evolution in the Cu 3 SbS 4 –Cu 3 SnS 4 solid solution

Structural and electronic evolution in the CuSbS-CuSnS solid solution

Enhanced thermoelectric performance of Sn-doped Cu3SbS4Electronic supplementary information (ESI) available. See DOI: 10.1039/c8tc02481b

Enhanced thermoelectric performance of Sn-doped Cu 3 SbS 4

Electronic structure of BaFe2As2 as obtained from DFT/ASW first-principles calculations

Br2(X) Microsolvation in Helium Clusters: Effect of the Interaction on the Quantum Solvent Density Distribution

Br 2 (X) Microsolvation in Helium Clusters: Effect of the Interaction on the Quantum Solvent Density Distribution

Adatom-induced lateral inhomogeneity of quantum well states in metal multilayers

Br2(X) microsolvation in helium clusters : Effect of the interaction on the quantum solvent density distribution

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