List of works - Sami Malola

1 H NMR global diatropicity in copper hydride complexes

scientific article published in 2022

A DFT Study of Linear Gold-Thiolate Superclusters Absorbing in the Therapeutic NIR Window

scientific article published on 31 March 2014

A Homoleptic Alkynyl-Ligated [Au13Ag16L24]3- Cluster as a Catalytically Active Eight-Electron Superatom

scientific article published on 30 September 2020

A Unified AMBER-Compatible Molecular Mechanics Force Field for Thiolate-Protected Gold Nanoclusters

A critical size for emergence of nonbulk electronic and geometric structures in dodecanethiolate-protected Au clusters.

scientific article published on 14 January 2015

A method for structure prediction of metal-ligand interfaces of hybrid nanoparticles

scientific article published on 03 September 2019

A topological isomer of the Au25(SR)18- nanocluster

scientific article published on 16 June 2020

Ab initio molecular dynamics studies of Au38(SR)24 isomers under heating

scientific article

Ag44(EBT)26(TPP)4 Nanoclusters with Tailored Molecular and Electronic Structure

scientific article published on 28 December 2020

All-thiol-stabilized Ag44 and Au12Ag32 nanoparticles with single-crystal structures

scientific article published in January 2013

Analysis of Localized Surface Plasmon Resonances in Spherical Jellium Clusters and Their Assemblies

scientific article

Analysis of the Electronic Structure of Non-Spherical Ligand-Protected Metal Nanoclusters: The Case of a Box-Like Ag67

scientific article

Analysis of the plasmonic excitations in assemblies of three-dimensional electron clusters

scientific article

Asymmetric Synthesis of Chiral Bimetallic [Ag28Cu12(SR)24]4- Nanoclusters via Ion Pairing

scientific article published on 14 September 2016

Atomically Precise Alkynyl- and Halide-Protected AuAg Nanoclusters Au78Ag66(C≡CPh)48Cl8 and Au74Ag60(C≡CPh)40Br12: The Ligation Effects of Halides

Atomically Precise Alkynyl-Protected Metal Nanoclusters as a Model Catalyst: Observation of Promoting Effect of Surface Ligands on Catalysis by Metal Nanoparticles

scientific article published on 29 February 2016

Atomically Precise, Thiolated Copper-Hydride Nanoclusters as Single-Site Hydrogenation Catalysts for Ketones in Mild Conditions

scientific article published on 10 May 2019

Au40(SR)24 Cluster as a Chiral Dimer of 8-Electron Superatoms: Structure and Optical Properties

scientific article published on 27 November 2012

Author Correction: Magnetically induced currents and aromaticity in ligand-stabilized Au and AuPt superatoms

correction of a scholarly article

Birth of the localized surface plasmon resonance in monolayer-protected gold nanoclusters

scientific article published on 11 October 2013

Bulky Surface Ligands Promote Surface Reactivities of [Ag141X12(S-Adm)40]3+ (X = Cl, Br, I) Nanoclusters: Models for Multiple-Twinned Nanoparticles

scientific article published on 11 September 2017

Cd12Ag32(SePh)36: Non-Noble Metal Doped Silver Nanoclusters

scientific article published on 17 May 2019

Charge Transfer Plasmons in Dimeric Electron Clusters

scientific article

Chiral Inversion of Thiolate-Protected Gold Nanoclusters via Core Reconstruction without Breaking a Au-S Bond

scientific article published on 28 March 2019

Chiral footprint of the ligand layer in the all-alkynyl-protected gold nanocluster Au144(CCPhF)60

scientific article published on 01 August 2019

Chiral phase transfer and enantioenrichment of thiolate-protected Au₁₀₂ clusters.

scientific article

Co-crystallization of atomically precise metal nanoparticles driven by magic atomic and electronic shells

scientific article published in Nature Communications

Combinatorial Identification of Hydrides in a Ligated Ag40 Nanocluster with Noncompact Metal Core

scientific article published on 23 July 2019

Conformation and dynamics of the ligand shell of a water-soluble Au102 nanoparticle

scientific article

Copper Induces a Core Plasmon in Intermetallic Au(144,145)-xCux(SR)60 Nanoclusters

scientific article published on 26 January 2015

Copper-hydride nanoclusters with enhanced stability by N-heterocyclic carbenes

scientific article

Cubic aromaticity in ligand-stabilized doped Au superatoms

scientific article

Detailed Reaction Paths for Zeolite Dealumination and Desilication From Density Functional Calculations ⬇️

scientific article published on 06 December 2011

Dynamic Stabilization of the Ligand-Metal Interface in Atomically Precise Gold Nanoclusters Au68 and Au144 Protected by meta-Mercaptobenzoic Acid.

scientific article

Dynamics of weak interactions in the ligand layer of meta-mercaptobenzoic acid protected gold nanoclusters Au68(m-MBA)32 and Au144(m-MBA)40

scientific article published on 25 November 2020

Effect of bending on Raman-active vibration modes of carbon nanotubes

scientific article

Electron Binding in a Superatom with a Repulsive Coulomb Barrier: The Case of [Ag44(SC6H3F2)30]4- in the Gas Phase

scientific article published on 06 April 2020

Electronic Structure and Bonding of Icosahedral Core–Shell Gold–Silver Nanoalloy Clusters Au144–xAgx(SR)60

scientific article

Electronic structure and optical properties of the thiolate-protected Au28(SMe)20 cluster

scientific article published on 30 September 2013

Enhanced Surface Ligands Reactivity of Metal Clusters by Bulky Ligands for Controlling Optical and Chiral Properties

scientific article

Evidence for graphene edges beyond zigzag and armchair

scientific article

Experimental Confirmation of a Topological Isomer of the Ubiquitous Au25(SR)18 Cluster in the Gas Phase

scientific article

Experimental and Theoretical Determination of the Optical Gap of the Au144(SC2H4Ph)60 Cluster and the (Au/Ag)144(SC2H4Ph)60 Nanoalloys

scientific article published on 09 October 2012

Exploring Strategies for Labeling Viruses with Gold Nanoclusters through Non-equilibrium Molecular Dynamics Simulations

scientific article published on 14 August 2017

From Symmetry Breaking to Unraveling Chirality of Metal Nanoclusters.

scientific article published on 5 February 2018

Gold in graphene: In-plane adsorption and diffusion

scientific article

Highly Robust but Surface-Active: An N-Heterocyclic Carbene-Stabilized Au25 Nanocluster

scientific article published on 23 October 2019

How many gold atoms make gold metal?

scientific article

Hydrophobic pocket targeting probes for enteroviruses

scientific article published on 6 October 2015

Jahn–Teller effects in Au25(SR)18† †Electronic supplementary information (ESI) available: The supplemental information contains additional details about the syntheses and characterization of these compounds. It includes SQUID magnetometry, electroch

scientific article published on 24 November 2015

Li+ adsorption at prismatic graphite surfaces enhances interlayer cohesion

Ligand Ratio Plays a Critical Role in the Design of Optimal Multifunctional Gold Nanoclusters for Targeted Gastric Cancer Therapy

scientific article

Magnetically induced currents and aromaticity in ligand-stabilized Au and AuPt superatoms

scientific article

Molecule-like photodynamics of Au102(pMBA)44 nanocluster

scientific article published on 26 February 2015

Monte Carlo Simulations of Au38(SCH3)24 Nanocluster Using Distance-Based Machine Learning Methods

scientific article published on 21 February 2020

Monte Carlo Simulations of Au38(SCH3)24 Nanocluster Using Distance-Based Machine Learning Methods

scientific article published on 15 May 2020

N-Heterocyclic carbene-functionalized magic number gold nanoclusters

N-heterocyclic carbene-functionalized magic-number gold nanoclusters

scientific article published on 15 April 2019

Nanoparticle imaging. Electron microscopy of gold nanoparticles at atomic resolution

scientific article

Orientation Adaptive Minimal Learning Machine for Directions of Atomic Forces

scientific article

Patterning of supported gold monolayers via chemical lift-off lithography.

scientific article published on 8 December 2017

Pd2Au36(SR)24 cluster: structure studies

scientific article

Photo-Induced Cluster-to-Cluster Transformation of [Au37–xAgx(PPh3)13Cl10]3+ into [Au25–yAgy(PPh3)10Cl8]+: Fragmentation of a Trimer of 8-Electron Superatoms by Light

Photodynamics of a Molecular Water-Soluble Nanocluster Identified as Au130(pMBA)50

article published in 2015

Point Group Symmetry Analysis of the Electronic Structure of Bare and Protected Metal Nanocrystals

scientific article published on 23 October 2018

Prospects and challenges for computer simulations of monolayer-protected metal clusters

scientific article

Raman spectra of single-walled carbon nanotubes with vacancies

scientific article

Real-space imaging with pattern recognition of a ligand-protected Ag nanocluster at sub-molecular resolution

scientific article published in Nature Communications

Reversible Supracolloidal Self-Assembly of Cobalt Nanoparticles to Hollow Capsids and Their Superstructures

scientific article published on 28 April 2017

Reversible isomerization of metal nanoclusters induced by intermolecular interaction

scientific article

Robust, Highly Luminescent Au13 Superatoms Protected by N-Heterocyclic Carbenes

scientific article published on 12 September 2019

Role of Nanocrystal Symmetry in the Crossover Region from Molecular to Metallic Gold Nanoparticles

scientific article

Role of the Central Gold Atom in Ligand-Protected Biicosahedral Au24 and Au25 Clusters

scientific article

Selective Acrolein Hydrogenation over Ligand-Protected Gold Clusters: A Venus Flytrap Mechanism

scientific article

Self-passivating edge reconstructions of graphene

scientific article published on 10 September 2008

Silver Sulfide Nanoclusters and the Superatom Model

Single crystal XRD structure and theoretical analysis of the chiral Au30S(S-t-Bu)18 cluster

scientific article published on 24 March 2014

Site Preference in Multimetallic Nanoclusters: Incorporation of Alkali Metal Ions or Copper Atoms into the Alkynyl-Protected Body-Centered Cubic Cluster [Au7 Ag8 (C≡C(t) Bu)12 ]().

scientific article published on 3 November 2016

Site Preference in Multimetallic Nanoclusters: Incorporation of Alkali Metal Ions or Copper Atoms into the Alkynyl-Protected Body-Centered Cubic Cluster [Au7Ag8(C≡CtBu)12]+

scientific article

Site-specific targeting of enterovirus capsid by functionalized monodisperse gold nanoclusters.

scientific article published on 13 January 2014

Solid state halogen bonded networks vs. dynamic assemblies in solution: explaining N⋯X interactions of multivalent building blocks

scientific article published in 2015

Solubility-Driven Isolation of a Metastable Nonagold Cluster with Body-Centered Cubic Structure

scientific article published on 17 April 2020

Solvation chemistry of water-soluble thiol-protected gold nanocluster Au₁₀₂ from DOSY NMR spectroscopy and DFT calculations

scientific article

Solvent-mediated assembly of atom-precise gold-silver nanoclusters to semiconducting one-dimensional materials

scientific article published on 06 May 2020

Stability, electronic structure, and optical properties of protected gold-doped silver Ag29-xAux (x = 0-5) nanoclusters

scientific article published on 17 May 2017

Structural and theoretical basis for ligand exchange on thiolate monolayer protected gold nanoclusters.

scientific article

Structural characterization of site-modified nanocapsid with monodispersed gold clusters

scientific article

Structural, chemical, and dynamical trends in graphene grain boundaries

scientific article

Synthesis and Characterization of Enantiopure Chiral Bis NHC-Stabilized Edge-Shared Au10 Nanocluster with Unique Prolate Shape

scientific article

Synthesis and properties of an Au6 cluster supported by a mixed N-heterocyclic carbene-thiolate ligand

scientific article published on 01 May 2020

TDDFT Analysis of Optical Properties of Thiol Monolayer-Protected Gold and Intermetallic Silver–Gold Au144(SR)60 and Au84Ag60(SR)60 Clusters

Tertiary Chiral Nanostructures from C−H⋅⋅⋅F Directed Assembly of Chiroptical Superatoms

scientific article

Thiol-stabilized atomically precise, superatomic silver nanoparticles for catalysing cycloisomerization of alkynyl amines

scientific article

Total Structure and Electronic Structure Analysis of Doped Thiolated Silver [MAg24(SR)18](2-) (M = Pd, Pt) Clusters

scientific article published on 9 September 2015

Towards Controlled Synthesis of Water-Soluble Gold Nanoclusters: Synthesis and Analysis

scientific article

Ultrafast Electronic Relaxation and Vibrational Cooling Dynamics of Au144(SC2H4Ph)60 Nanocluster Probed by Transient Mid-IR Spectroscopy

Vibrational Perturbations and Ligand-Layer Coupling in a Single Crystal of Au144(SC2H4Ph)60 Nanocluster

scientific article published on 07 January 2014

[Ag67(SPhMe2)32(PPh3)8]3+: Synthesis, Total Structure, and Optical Properties of a Large Box-Shaped Silver Nanocluster

scientific article (publication date: 9 November 2016)

[Cu32(PET)24H8Cl2](PPh4)2: A Copper Hydride Nanocluster with a Bisquare Antiprismatic Core

scientific article published on 16 July 2020

[Pt2Cu34(PET)22Cl4]2–: An Atomically Precise, 10-Electron PtCu Bimetal Nanocluster with a Direct Pt–Pt Bond

scientific article

List of works by Sami Malola

1 H NMR global diatropicity in copper hydride complexes

A DFT Study of Linear Gold-Thiolate Superclusters Absorbing in the Therapeutic NIR Window

A Homoleptic Alkynyl-Ligated [Au13Ag16L24]3- Cluster as a Catalytically Active Eight-Electron Superatom

A Unified AMBER-Compatible Molecular Mechanics Force Field for Thiolate-Protected Gold Nanoclusters

A critical size for emergence of nonbulk electronic and geometric structures in dodecanethiolate-protected Au clusters.

A method for structure prediction of metal-ligand interfaces of hybrid nanoparticles

A topological isomer of the Au25(SR)18- nanocluster

Ab initio molecular dynamics studies of Au38(SR)24 isomers under heating

Ag44(EBT)26(TPP)4 Nanoclusters with Tailored Molecular and Electronic Structure

All-thiol-stabilized Ag44 and Au12Ag32 nanoparticles with single-crystal structures

Analysis of Localized Surface Plasmon Resonances in Spherical Jellium Clusters and Their Assemblies

Analysis of the Electronic Structure of Non-Spherical Ligand-Protected Metal Nanoclusters: The Case of a Box-Like Ag67

Analysis of the plasmonic excitations in assemblies of three-dimensional electron clusters

Asymmetric Synthesis of Chiral Bimetallic [Ag28Cu12(SR)24]4- Nanoclusters via Ion Pairing

Atomically Precise Alkynyl- and Halide-Protected AuAg Nanoclusters Au78Ag66(C≡CPh)48Cl8 and Au74Ag60(C≡CPh)40Br12: The Ligation Effects of Halides

Atomically Precise Alkynyl-Protected Metal Nanoclusters as a Model Catalyst: Observation of Promoting Effect of Surface Ligands on Catalysis by Metal Nanoparticles

Atomically Precise, Thiolated Copper-Hydride Nanoclusters as Single-Site Hydrogenation Catalysts for Ketones in Mild Conditions

Au40(SR)24 Cluster as a Chiral Dimer of 8-Electron Superatoms: Structure and Optical Properties

Author Correction: Magnetically induced currents and aromaticity in ligand-stabilized Au and AuPt superatoms

Birth of the localized surface plasmon resonance in monolayer-protected gold nanoclusters

Bulky Surface Ligands Promote Surface Reactivities of [Ag141X12(S-Adm)40]3+ (X = Cl, Br, I) Nanoclusters: Models for Multiple-Twinned Nanoparticles

Cd12Ag32(SePh)36: Non-Noble Metal Doped Silver Nanoclusters

Charge Transfer Plasmons in Dimeric Electron Clusters

Chiral Inversion of Thiolate-Protected Gold Nanoclusters via Core Reconstruction without Breaking a Au-S Bond

Chiral footprint of the ligand layer in the all-alkynyl-protected gold nanocluster Au144(CCPhF)60

Chiral phase transfer and enantioenrichment of thiolate-protected Au₁₀₂ clusters.

Co-crystallization of atomically precise metal nanoparticles driven by magic atomic and electronic shells

Combinatorial Identification of Hydrides in a Ligated Ag40 Nanocluster with Noncompact Metal Core

Conformation and dynamics of the ligand shell of a water-soluble Au102 nanoparticle

Copper Induces a Core Plasmon in Intermetallic Au(144,145)-xCux(SR)60 Nanoclusters

Copper-hydride nanoclusters with enhanced stability by N-heterocyclic carbenes

Cubic aromaticity in ligand-stabilized doped Au superatoms

Detailed Reaction Paths for Zeolite Dealumination and Desilication From Density Functional Calculations ⬇️

Dynamic Stabilization of the Ligand-Metal Interface in Atomically Precise Gold Nanoclusters Au68 and Au144 Protected by meta-Mercaptobenzoic Acid.

Dynamics of weak interactions in the ligand layer of meta-mercaptobenzoic acid protected gold nanoclusters Au68(m-MBA)32 and Au144(m-MBA)40

Effect of bending on Raman-active vibration modes of carbon nanotubes

Electron Binding in a Superatom with a Repulsive Coulomb Barrier: The Case of [Ag44(SC6H3F2)30]4- in the Gas Phase

Electronic Structure and Bonding of Icosahedral Core–Shell Gold–Silver Nanoalloy Clusters Au144–xAgx(SR)60

Electronic structure and optical properties of the thiolate-protected Au28(SMe)20 cluster

Enhanced Surface Ligands Reactivity of Metal Clusters by Bulky Ligands for Controlling Optical and Chiral Properties

Evidence for graphene edges beyond zigzag and armchair

Experimental Confirmation of a Topological Isomer of the Ubiquitous Au25(SR)18 Cluster in the Gas Phase

Experimental and Theoretical Determination of the Optical Gap of the Au144(SC2H4Ph)60 Cluster and the (Au/Ag)144(SC2H4Ph)60 Nanoalloys

Exploring Strategies for Labeling Viruses with Gold Nanoclusters through Non-equilibrium Molecular Dynamics Simulations

From Symmetry Breaking to Unraveling Chirality of Metal Nanoclusters.

Gold in graphene: In-plane adsorption and diffusion

Highly Robust but Surface-Active: An N-Heterocyclic Carbene-Stabilized Au25 Nanocluster

How many gold atoms make gold metal?

Hydrophobic pocket targeting probes for enteroviruses

Jahn–Teller effects in Au25(SR)18† †Electronic supplementary information (ESI) available: The supplemental information contains additional details about the syntheses and characterization of these compounds. It includes SQUID magnetometry, electroch

Li+ adsorption at prismatic graphite surfaces enhances interlayer cohesion

Ligand Ratio Plays a Critical Role in the Design of Optimal Multifunctional Gold Nanoclusters for Targeted Gastric Cancer Therapy

Magnetically induced currents and aromaticity in ligand-stabilized Au and AuPt superatoms

Molecule-like photodynamics of Au102(pMBA)44 nanocluster

Monte Carlo Simulations of Au38(SCH3)24 Nanocluster Using Distance-Based Machine Learning Methods

Monte Carlo Simulations of Au38(SCH3)24 Nanocluster Using Distance-Based Machine Learning Methods

N-Heterocyclic carbene-functionalized magic number gold nanoclusters

N-heterocyclic carbene-functionalized magic-number gold nanoclusters

Nanoparticle imaging. Electron microscopy of gold nanoparticles at atomic resolution

Orientation Adaptive Minimal Learning Machine for Directions of Atomic Forces

Patterning of supported gold monolayers via chemical lift-off lithography.

Pd2Au36(SR)24 cluster: structure studies

Photo-Induced Cluster-to-Cluster Transformation of [Au37–xAgx(PPh3)13Cl10]3+ into [Au25–yAgy(PPh3)10Cl8]+: Fragmentation of a Trimer of 8-Electron Superatoms by Light

Photodynamics of a Molecular Water-Soluble Nanocluster Identified as Au130(pMBA)50

Point Group Symmetry Analysis of the Electronic Structure of Bare and Protected Metal Nanocrystals

Prospects and challenges for computer simulations of monolayer-protected metal clusters

Raman spectra of single-walled carbon nanotubes with vacancies

Real-space imaging with pattern recognition of a ligand-protected Ag nanocluster at sub-molecular resolution

Reversible Supracolloidal Self-Assembly of Cobalt Nanoparticles to Hollow Capsids and Their Superstructures

Reversible isomerization of metal nanoclusters induced by intermolecular interaction

Robust, Highly Luminescent Au13 Superatoms Protected by N-Heterocyclic Carbenes

Role of Nanocrystal Symmetry in the Crossover Region from Molecular to Metallic Gold Nanoparticles

Role of the Central Gold Atom in Ligand-Protected Biicosahedral Au24 and Au25 Clusters

Selective Acrolein Hydrogenation over Ligand-Protected Gold Clusters: A Venus Flytrap Mechanism

Self-passivating edge reconstructions of graphene

Silver Sulfide Nanoclusters and the Superatom Model

Single crystal XRD structure and theoretical analysis of the chiral Au30S(S-t-Bu)18 cluster

Site Preference in Multimetallic Nanoclusters: Incorporation of Alkali Metal Ions or Copper Atoms into the Alkynyl-Protected Body-Centered Cubic Cluster [Au7 Ag8 (C≡C(t) Bu)12 ]().

Site Preference in Multimetallic Nanoclusters: Incorporation of Alkali Metal Ions or Copper Atoms into the Alkynyl-Protected Body-Centered Cubic Cluster [Au7Ag8(C≡CtBu)12]+