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On Heteronuclear Isoelectronic Alternatives to [Au13(dppe)5Cl2]3+: Electronic and Optical Properties of the 18-Electron Os@[Au12(dppe)5Cl2] Cluster from Relativistic Density Functional Theory Computations

Inorganic chemistry, 2021-06, Vol.60 (11), p.8173-8180

2021

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Structure effects of Pt 15 clusters for the oxygen reduction reaction: first-principles calculations

Physical chemistry chemical physics : PCCP, 2023-02, Vol.25 (6), p.4764-4772

2023

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Antifungal activity of Co(II) and Cu(II) complexes containing 1,3-bis(benzotriazol-1-yl)-propan-2-ol on the growth and virulence traits of fluconazole-resistant Candida species: synthesis, DFT calculations, and biological activity

BMC chemistry, 2023-10, Vol.17 (1), p.135-135, Article 135

2023

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Visualizing NMR‐shielding effect in fullerene‐ZnPc aggregates: Characteristic patterns of ZnP‐based hosts and encapsulation nature from DFT calculations

International journal of quantum chemistry, 2021-03, Vol.121 (5), p.n/a

2021

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Structural characterization, reactivity, and vibrational properties of silver clusters: a new global minimum for Ag16 (Dedicated to Professor Jean-René Hamon on the occasion of his 65th birthday.)

Physical chemistry chemical physics : PCCP, 2020-01, Vol.22 (46), p.27255-27262

2020

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[Ag(Sn-Sn)] and [(η-Sn)Ag(η-Sn)], as aggregates of spherical aromatic building blocks. Persistence of aromaticity upon cluster gathering

Physical chemistry chemical physics : PCCP, 2024-03, Vol.26 (1), p.8419-8425

2024

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Cl@Si 20 X 20 cages: evaluation of encapsulation nature, structural rigidity, and 29 Si-NMR patterns using relativistic DFT calculations

Physical chemistry chemical physics : PCCP, 2023-07, Vol.25 (29), p.19845

2023

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Analysis of the host–guest complex formation involving bridged hexameric pyridinium–phenyl rings in the HexaCage6+ host in suit[3]ane: insights from dispersion-corrected DFT calculations for a nanometric mechanically interlocked device

Journal of nanostructure in chemistry, 2022-12, Vol.12 (6), p.1143-1154

2022

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Systematic cluster growth: a structure search method for transition metal clusters

Physical chemistry chemical physics : PCCP, 2021-02, Vol.23 (8), p.4935-4943

2021

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Correction: Structure effects of Pt 15 clusters for the oxygen reduction reaction: first-principles calculations

Physical chemistry chemical physics : PCCP, 2023-02, Vol.25 (7), p.5885-5885

2023

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On the structure and reactivity of PtnCun (n = 1–7) alloy clusters

Physical chemistry chemical physics : PCCP, 2021-03, Vol.23 (12), p.7233-7239

2021

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Structural and electronic properties for Be-doped Ptn (n = 1–12) clusters obtained by DFT calculations

Physical chemistry chemical physics : PCCP, 2022-03, Vol.24 (13), p.7856-7861

2022

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On the structure and reactivity of Pt n Cu n (n = 1-7) alloy clusters

Physical chemistry chemical physics : PCCP, 2021-04, Vol.23 (12), p.7233-7239

2021

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On the 13C‐NMR chemical shift anisotropy patterns and aromatic character in strained fullerenes: Computational analysis of D6h/D2d‐C36 fullerene

International journal of quantum chemistry, 2021-01, Vol.121 (2), p.n/a

2021

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Exploring the Size‐Dependent Hydrogen Storage Property on Ti‐Doped B n Clusters by Diatomic Deposition: Temperature Controlled H 2 Release

Advanced theory and simulations, 2021-07, Vol.4 (7)

2021

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Coinage-metal pillarplexes hosts. Insights into host-guest interaction nature and luminescence quenching effects

Physical chemistry chemical physics : PCCP, 2021-08, Vol.23 (3), p.15917-15924

2021

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Structural Evolution and Electronic Properties of Intermediate Sized Ti n (n=33--60) Clusters

Advanced theory and simulations, 2021-12, Vol.4 (12)

2021

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On the structure and electronic properties of Ptn clusters: new most stable structures for n = 16–17

Physical chemistry chemical physics : PCCP, 2023-11, Vol.25 (42), p.28835-28840

2023

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Structural Evolution and Electronic Properties of Intermediate Sized Tin (n=33--60) Clusters

Advanced theory and simulations, 2021-12, Vol.4 (12), p.n/a

2021

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On Heteronuclear Isoelectronic Alternatives to [Au(13)(dppe)(5)Cl(2)](3+): Electronic and Optical Properties of the 18-Electron Os@[Au(12)(dppe)(5)Cl(2)] Cluster from Relativistic Density Functional Theory Computations

Inorganic chemistry, 2021-06, Vol.60 (11), p.8173-8180

2021

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Structural and electronic properties for Be-doped Pt n ( n = 1-12) clusters obtained by DFT calculations

Physical chemistry chemical physics : PCCP, 2022-03, Vol.24 (13), p.7856-7861

2022

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Exploring the Size‐Dependent Hydrogen Storage Property on Ti‐Doped Bn Clusters by Diatomic Deposition: Temperature Controlled H2 Release

Advanced theory and simulations, 2021-07, Vol.4 (7), p.n/a

2021

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Nature of hydride and halide encapsulation in Ag 8 cages: insights from the structure and interaction energy of [Ag 8 (X){S 2 P(O i Pr) 2 } 6 ] + (X = H - , F - , Cl - , Br - , I - ) from relativistic DFT calculations

Physical chemistry chemical physics : PCCP, 2021-12, Vol.24 (1), p.452-458

2021

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[Ag(Sn 9 -Sn 9 )] 5- and [(η 4 -Sn 9 )Ag(η 1 -Sn 9 )] 7- , as aggregates of spherical aromatic building blocks. Persistence of aromaticity upon cluster gathering

Physical chemistry chemical physics : PCCP, 2024-03, Vol.26 (10), p.8419-8425

2024

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On Heteronuclear Isoelectronic Alternatives to [Au13(dppe)5Cl2]3+: Electronic and Optical Properties of the 18-Electron Os@[Au12(dppe)5Cl2] Cluster from Relativistic Density Functional Theory Computations

Structure effects of Pt 15 clusters for the oxygen reduction reaction: first-principles calculations

Antifungal activity of Co(II) and Cu(II) complexes containing 1,3-bis(benzotriazol-1-yl)-propan-2-ol on the growth and virulence traits of fluconazole-resistant Candida species: synthesis, DFT calculations, and biological activity

Visualizing NMR‐shielding effect in fullerene‐ZnPc aggregates: Characteristic patterns of ZnP‐based hosts and encapsulation nature from DFT calculations

Structural characterization, reactivity, and vibrational properties of silver clusters: a new global minimum for Ag16 (Dedicated to Professor Jean-René Hamon on the occasion of his 65th birthday.)

[Ag(Sn-Sn)] and [(η-Sn)Ag(η-Sn)], as aggregates of spherical aromatic building blocks. Persistence of aromaticity upon cluster gathering

Cl@Si 20 X 20 cages: evaluation of encapsulation nature, structural rigidity, and 29 Si-NMR patterns using relativistic DFT calculations

Analysis of the host–guest complex formation involving bridged hexameric pyridinium–phenyl rings in the HexaCage6+ host in suit[3]ane: insights from dispersion-corrected DFT calculations for a nanometric mechanically interlocked device

Relative Populations and IR Spectra of Cu38 Cluster at Finite Temperature Based on DFT and Statistical Thermodynamics Calculations

Systematic cluster growth: a structure search method for transition metal clusters

Correction: Structure effects of Pt 15 clusters for the oxygen reduction reaction: first-principles calculations

On the structure and reactivity of PtnCun (n = 1–7) alloy clusters

Structural and electronic properties for Be-doped Ptn (n = 1–12) clusters obtained by DFT calculations

On the structure and reactivity of Pt n Cu n (n = 1-7) alloy clusters

On the 13C‐NMR chemical shift anisotropy patterns and aromatic character in strained fullerenes: Computational analysis of D6h/D2d‐C36 fullerene

Exploring the Size‐Dependent Hydrogen Storage Property on Ti‐Doped B n Clusters by Diatomic Deposition: Temperature Controlled H 2 Release

Coinage-metal pillarplexes hosts. Insights into host-guest interaction nature and luminescence quenching effects

Structural Evolution and Electronic Properties of Intermediate Sized Ti n (n=33--60) Clusters

On the structure and electronic properties of Ptn clusters: new most stable structures for n = 16–17

Structural Evolution and Electronic Properties of Intermediate Sized Tin (n=33--60) Clusters

On Heteronuclear Isoelectronic Alternatives to [Au(13)(dppe)(5)Cl(2)](3+): Electronic and Optical Properties of the 18-Electron Os@[Au(12)(dppe)(5)Cl(2)] Cluster from Relativistic Density Functional Theory Computations

Structural and electronic properties for Be-doped Pt n ( n = 1-12) clusters obtained by DFT calculations

Exploring the Size‐Dependent Hydrogen Storage Property on Ti‐Doped Bn Clusters by Diatomic Deposition: Temperature Controlled H2 Release

Nature of hydride and halide encapsulation in Ag 8 cages: insights from the structure and interaction energy of [Ag 8 (X){S 2 P(O i Pr) 2 } 6 ] + (X = H - , F - , Cl - , Br - , I - ) from relativistic DFT calculations

[Ag(Sn 9 -Sn 9 )] 5- and [(η 4 -Sn 9 )Ag(η 1 -Sn 9 )] 7- , as aggregates of spherical aromatic building blocks. Persistence of aromaticity upon cluster gathering

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