Sami Malola
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View article: Development of an AMBER-Compatible Force Field for Gold Nanoclusters Protected by <i>N</i> -Heterocyclic Carbenes
Development of an AMBER-Compatible Force Field for Gold Nanoclusters Protected by <i>N</i> -Heterocyclic Carbenes Open
N-Heterocyclic carbene (NHC)-protected gold nanoclusters (AuNCs) have emerged as promising candidates for biomedical applications due to their high stability and strong photoluminescence. However, their integration into atomistic mo…
View article: Correlating the Crystal Structure and Optical Response of DNA-Stabilized Ag <sub>16</sub> Cl <sub>2</sub> Clusters
Correlating the Crystal Structure and Optical Response of DNA-Stabilized Ag <sub>16</sub> Cl <sub>2</sub> Clusters Open
We investigate the electronic structure and optical response of the DNA-stabilized silver cluster (DNA)2-Ag16Cl2 using density functional theory in its ground-state and linear-response forms. Our calculatio…
View article: Site-specific substitution in atomically precise carboranethiol-protected nanoclusters and concomitant changes in electronic properties
Site-specific substitution in atomically precise carboranethiol-protected nanoclusters and concomitant changes in electronic properties Open
We report the synthesis of [Ag17(o1-CBT)12]3- abbreviated as Ag17, a stable 8e⁻ anionic cluster with a unique Ag@Ag12@Ag4 core-shell structure, where o1
View article: Tuning the electronic structure of a rod-like DNA-stabilized silver nanocluster Ag<sub>28</sub>Cl<sub>2</sub> for photophysics in the NIR-II window
Tuning the electronic structure of a rod-like DNA-stabilized silver nanocluster Ag<sub>28</sub>Cl<sub>2</sub> for photophysics in the NIR-II window Open
Density functional theory (DFT) calculations are used to analyse the electronic structure and optical absorption of a DNA-stabilized rod-like Ag 28 Cl 2 nanocluster that was recently identified from experiments [G. Romolini et al. , Small …
View article: GraphBNC: Machine Learning‐Aided Prediction of Interactions Between Metal Nanoclusters and Blood Proteins
GraphBNC: Machine Learning‐Aided Prediction of Interactions Between Metal Nanoclusters and Blood Proteins Open
Hybrid nanostructures between biomolecules and inorganic nanomaterials constitute a largely unexplored field of research, with the potential for novel applications in bioimaging, biosensing, and nanomedicine. Developing such applications r…
View article: Gold–Thiolate Nanocluster Dynamics and Intercluster Reactions Enabled by a Machine Learned Interatomic Potential
Gold–Thiolate Nanocluster Dynamics and Intercluster Reactions Enabled by a Machine Learned Interatomic Potential Open
Monolayer protected metal clusters comprise a rich class of molecular systems and are promising candidate materials for a variety of applications. While a growing number of protected nanoclusters have been synthesized and characterized in …
View article: Creating a Catalog of the Crystal Structures of Monolayer-Protected Clusters
Creating a Catalog of the Crystal Structures of Monolayer-Protected Clusters Open
Over the decades, numerous crystal structures of the monolayer-protected clusters (MPCs) have been reported and the number of discoveries is rapidly increasing. Via crystallography, it is possible to construct the atomic structures with at…
View article: Gold-Thiolate Nanocluster Dynamics and Intercluster Reactions Enabled by a Machine Learned Interatomic Potential
Gold-Thiolate Nanocluster Dynamics and Intercluster Reactions Enabled by a Machine Learned Interatomic Potential Open
Mono-layer protected metal clusters comprise a rich class of molecular systems, and are promising candidate materials for a variety of applications. While a growing number of protected nanoclusters have been synthe- sized and characterized…
View article: CCDC 2119532: Experimental Crystal Structure Determination
CCDC 2119532: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2119536: Experimental Crystal Structure Determination
CCDC 2119536: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2119537: Experimental Crystal Structure Determination
CCDC 2119537: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2119531: Experimental Crystal Structure Determination
CCDC 2119531: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2119534: Experimental Crystal Structure Determination
CCDC 2119534: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2119535: Experimental Crystal Structure Determination
CCDC 2119535: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2119533: Experimental Crystal Structure Determination
CCDC 2119533: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Thermally activated delayed fluorescence Au‐Ag‐oxo nanoclusters: From photoluminescence to radioluminescence
Thermally activated delayed fluorescence Au‐Ag‐oxo nanoclusters: From photoluminescence to radioluminescence Open
Thermally activated delayed fluorescence (TADF) materials have numerous applications in energy conversion and luminescent imaging. However, they are typically achieved as metal‐organic complexes or pure organic molecules. Herein, we report…
View article: On transient absorption and dual emission of the atomically precise, DNA-stabilized silver nanocluster Ag<sub>16</sub>Cl<sub>2</sub>
On transient absorption and dual emission of the atomically precise, DNA-stabilized silver nanocluster Ag<sub>16</sub>Cl<sub>2</sub> Open
DNA-stabilized silver nanoclusters with 10 to 30 silver atoms are interesting biocompatible nanomaterials with intriguing fluorescence properties.
View article: Synthesis and crystallization of a carboxylate functionalized <i>N</i> -heterocyclic carbene-based Au <sub>13</sub> cluster with strong photo-luminescence
Synthesis and crystallization of a carboxylate functionalized <i>N</i> -heterocyclic carbene-based Au <sub>13</sub> cluster with strong photo-luminescence Open
The synthesis and crystallization of a –COOH-capped N -heterocyclic carbene (NHC)-protected Au 13 cluster with high photoluminescence.
View article: Metal–ligand bond in group-11 complexes and nanoclusters
Metal–ligand bond in group-11 complexes and nanoclusters Open
Density functional theory is used to study geometric, energetic, and electronic properties of metal–ligand bonds in a series of group-11 metal complexes and ligand-protected metal clusters.
View article: Tailoring Vacancy Defects in Isolated Atomically Precise Silver Clusters through Mercury-Doped Intermediates
Tailoring Vacancy Defects in Isolated Atomically Precise Silver Clusters through Mercury-Doped Intermediates Open
Vacancy defects are known to have significant effects on the physical and chemical properties of nanomaterials. However, the formation and structural dynamics of vacancy defects in atomically precise coinage metal clusters have hardly been…
View article: Directing Intrinsic Chirality in Gold Nanoclusters: Preferential Formation of Stable Enantiopure Clusters in High Yield and Experimentally Unveiling the “Super” Chirality of Au<sub>144</sub>
Directing Intrinsic Chirality in Gold Nanoclusters: Preferential Formation of Stable Enantiopure Clusters in High Yield and Experimentally Unveiling the “Super” Chirality of Au<sub>144</sub> Open
Chiral gold nanoclusters offer significant potential for exploring chirality at a fundamental level and for exploiting their applications in sensing and catalysis. However, their widespread use is impeded by low yields in synthesis, tediou…
View article: Theoretical Analysis of the Electronic Structure and Optical Properties of DNA-Stabilized Silver Cluster Ag <sub>16</sub> Cl <sub>2</sub> in Aqueous Solvent
Theoretical Analysis of the Electronic Structure and Optical Properties of DNA-Stabilized Silver Cluster Ag <sub>16</sub> Cl <sub>2</sub> in Aqueous Solvent Open
DNA-stabilized silver nanoclusters with 10–30 silver atoms are by construction ideal candidates for biocompatible bright fluorescent emitters, but their electronic structure is not well understood. Here, using density functional theory (DF…
View article: Graphs and Kernelized Learning Applied to Interactions of Hydrogen with Doped Gold Nanoparticle Electrocatalysts
Graphs and Kernelized Learning Applied to Interactions of Hydrogen with Doped Gold Nanoparticle Electrocatalysts Open
Understanding hydrogen adsorption on metal nanoparticles is a key prerequisite for designing efficient electrocatalysts for water splitting and the hydrogen evolution reaction. However, this seemingly simple elementary reaction step is aff…
View article: Atomistic View of the Energy Transfer in a Fluorophore-Functionalized Gold Nanocluster
Atomistic View of the Energy Transfer in a Fluorophore-Functionalized Gold Nanocluster Open
Understanding the dynamics of Förster resonance energy transfer (FRET) in fluorophore-functionalized nanomaterials is critical for developing and utilizing such materials in biomedical imaging and optical sensing applications. However, str…
View article: What Contributes to the Measured Chiral Optical Response of the Glutathione-Protected Au<sub>25</sub> Nanocluster?
What Contributes to the Measured Chiral Optical Response of the Glutathione-Protected Au<sub>25</sub> Nanocluster? Open
The water-soluble glutathione-protected [Au25(GSH)18]-1 nanocluster was investigated by integrating several methodologies such as molecular dynamics simulations, essential dynamics analysis, and state-of-th…
View article: Kernels and Graphs on M25 + H (parent repository)
Kernels and Graphs on M25 + H (parent repository) Open
The repository contains codes related to article "Graphs and Kernelized Learning Applied to Interactions of Hydrogen with Doped Gold Nanoparticle Electrocatalysts". There are two main types of codes: codes to transform a catalytic system o…
View article: Kernels and Graphs on M25 + H
Kernels and Graphs on M25 + H Open
Codes related to article "Graphs and Kernelized Learning Applied to Interactions of Hydrogen with Doped Gold Nanoparticle Electrocatalysts". There are two main types of codes: codes to transform a catalytic system of protected gold nanopar…
View article: Theoretical Analysis of the Electronic Structure and Optical Properties of DNA-Stabilized Silver Cluster Ag16Cl2 in Aqueous Solvent
Theoretical Analysis of the Electronic Structure and Optical Properties of DNA-Stabilized Silver Cluster Ag16Cl2 in Aqueous Solvent Open
DNA-stabilized silver nanoclusters with 10 to 30 silver atoms are by construction ideal candidates for biocompatible bright fluorescent emitters but their electronic structure is not well understood. Here, using density functional theory (…
View article: Elucidating the Structures of Intermediate Fragments during Stepwise Dissociation of Monolayer‐Protected Silver Clusters
Elucidating the Structures of Intermediate Fragments during Stepwise Dissociation of Monolayer‐Protected Silver Clusters Open
Fragmentation dynamics of ligated coinage metal clusters reflects their structural and bonding properties. So far methodological challenges limited probing structures of the fragments. Herein, we resolve the geometric structures of the pri…
View article: Elucidating the Structures of Intermediate Fragments during Stepwise Dissociation of Monolayer‐Protected Silver Clusters
Elucidating the Structures of Intermediate Fragments during Stepwise Dissociation of Monolayer‐Protected Silver Clusters Open
Fragmentation dynamics of ligated coinage metal clusters reflects their structural and bonding properties. So far methodological challenges limited probing structures of the fragments. Herein, we resolve the geometric structures of the pri…