List of works by Mauro Stener

2-amino-1-propanol versus 1-amino-2-propanol: valence band and C 1s core-level photoelectron spectra.

scientific article published in October 2007

3D mapping of photoemission from a single oriented H2O molecule

3d photoionization along the xenon isoelectronic sequence

scholarly article by Daniele Toffoli et al published 4 July 2003 in Journal of Physics B

A density functional theory (DFT) study on gas-phase proton transfer reactions of derivatized and underivatized peptide ions generated by matrix-assisted laser desorption ionization

scientific article

A new time dependent density functional algorithm for large systems and plasmons in metal clusters

scientific article published in July 2015

A new time-dependent density-functional method for molecular plasmonics: Formalism, implementation, and the Au144(SH)60case study

A study of the valence shell electronic states of pyridazine by photoabsorption spectroscopy and time-dependent density functional theory calculations

article published in 2013

A study of the valence shell electronic states of pyrimidine and pyrazine by photoabsorption spectroscopy and time-dependent density functional theory calculations

A study of the valence shell electronic states of s-triazine by photoabsorption spectroscopy and ab initio calculations

A study of the valence shell electronic structure and photoionisation dynamics of s-triazine

A study of the valence shell electronic structure of hexafluorobenzene using photoabsorption and photoelectron spectroscopy, and TDDFT calculations

article

A study of the valence shell photoionisation dynamics of pyrimidine and pyrazine

article

Ab initio and density functional calculations of core excitation spectra of CO, H2CO and F2CO

Accurate local density photoionization cross sections byLCAO Stieltjes imaging approach

Alloying Effects on the Optical Properties of Ag–Au Nanoclusters from TDDFT Calculations

article

An efficient hybrid scheme for time dependent density functional theory

scientific article published on 01 May 2020

Angle-resolved photoelectron spectroscopy of randomly oriented 3-hydroxytetrahydrofuran enantiomers

scientific article published in June 2005

Angular Correlation Between B K-VV Auger Electrons ofBF3Molecules and Coincident Fragment Ions: Manifestation of the Difference Between the Angular Correlation and Molecular Frame Auger Electron Angular Distribution

scientific article published in Physical Review Letters

Appearance of Plasmons in Fullerenes

Atomically precise Au144(SR)60 nanoclusters (R = Et, Pr) are capped by 12 distinct ligand types of 5-fold equivalence and display gigantic diastereotopic effects

scientific article published on 07 November 2018

Au21S(SAdm)15: An Anisotropic Gold Nanomolecule. Optical and Photoluminescence Spectroscopy and First-Principles Theoretical Analysis

scientific article published on 3 January 2017

Au21S(SAdm)15: Crystal Structure, Mass Spectrometry, Optical Spectroscopy, and First-Principles Theoretical Analysis

Au24(SAdm)16 Nanomolecules: X-ray Crystal Structure, Theoretical Analysis, Adaptability of Adamantane Ligands to Form Au23(SAdm)16 and Au25(SAdm)16, and Its Relation to Au25(SR)18

article

Au279(SR)84: The Smallest Gold Thiolate Nanocrystal That Is Metallic and the Birth of Plasmon

scientific article published on 01 March 2018

Au38(SPh)24: Au38 Protected with Aromatic Thiolate Ligands.

scientific article

CarbonK-shell photoionization of fixed-in-spaceC2H4

Chemistry of the Methylamine Termination at a Gold Surface: From Autorecognition to Condensation

Circular dichroism in photoelectron spectroscopy of free chiral molecules: Experiment and theory on methyl-oxirane

Collisional deexcitation of optically allowed excited atoms by axially symmetric molecules

article

Comment on “(Au–Ag)144(SR)60alloy nanomolecules” by C. Kumara and A. Dass, Nanoscale, 2011,3, 3064

article

Complexed bridging ligands: oxorhenium(V) compounds with mono-coordinated pyrazine or pyrimidine as possible building blocks for the construction of polynuclear architectures †

article

Computational Study of Amino Mediated Molecular Interaction Evidenced in N 1s NEXAFS: 1,4-Diaminobenzene on Au (111)

article published in 2015

Computational characterization of the HOMO-2 photoemission intensity oscillations in C60

Computational investigation of the L2,3-edge spectra of bulk and (110) surface of rutile TiO2

Conformational Effects on Circular Dichroism in the Photoelectron Angular Distribution

Conformational effects in photoelectron circular dichroism of alaninol

scientific article

Conformational sensitivity in photoelectron circular dichroism of 3-methylcyclopentanone

scientific article published on 9 April 2013

Convergence of the density functional one-centre expansion for the molecular continuum: N 2 and (CH 3 ) 3 N

Convergence of the multicenter B-spline DFT approach for the continuum

Core excitations in MgO: a DFT study with cluster models

Crystal Structure and Theoretical Analysis of Green Gold Au30(S-tBu)18 Nanomolecules and Their Relation to Au30S(S-tBu)18

article

Decay Channel Dependence of the Photoelectron Angular Distributions in Core-Level Ionization of Ne Dimers

scientific article published in Physical Review Letters

Density Functional Study on the Morphology and Photoabsorption of CdSe Nanoclusters

article published in 2011

Density Functional Theory Simulation of NEXAFS Spectra of Molecules Adsorbed on Surfaces: C2H4 on Si(100) Case Study

article published in 2012

Density functional calculations of excitation energies and oscillator strengths for and excitations and ionization potentials in carbonyl containing molecules

Density functional calculations of photoionization with an exchange-correlation potential with the correct asymptotic behaviour

Density functional calculations of valence and core photoionization of C6H6 with an exchange-correlation potential with the correct asymptotic behaviour

article

Density functional study of structural properties and binding energies of dimethylsulfoxide Ru(II) complexes

Density functional study on the circular dichroism of photoelectron angular distribution from chiral derivatives of oxirane

scientific article

Density functional-time-dependent local density approximation calculations of autoionization resonances in noble gases

article published in 1995

Designing ligand-enhanced optical absorption of thiolated gold nanoclusters

article

Diffraction effects in the Recoil-Frame Photoelectron Angular Distributions of Halomethanes

Donor Properties of Diphosphine Ligands in Tungsten Carbonyl Complexes: Synchrotron Radiation XPS Measurements and DFT Calculations

scholarly article by Corrado Crotti et al published October 2004 in Organometallics

Dramatic response effects in the photoionization of the second-row hydrides: A time-dependent density functional investigation

article

Electronic Structure Characterization of a Thiophene Benzo-Annulated Series of Common Building Blocks for Donor and Acceptor Compounds Studied by Gas Phase Photoelectron and Photoabsorption Synchrotron Spectroscopies

scientific article published on 25 October 2018

Electronic properties of the boroxine-gold interface: evidence of ultra-fast charge delocalization

scientific article published on 8 March 2017

Electrostatic effects on cluster simulation of ionic crystals and surfaces

Erratum: "Intense fluorescence of Au20" [J. Chem. Phys. 147, 074301 (2017)].

scientific article

Erratum: Strong Oscillations in Molecular Valence Photoemission Intensities [Phys. Rev. Lett.95, 263401 (2005)]

scientific article published in Physical Review Letters

Essential dynamics for the study of microstructures in liquids

scientific article

Evaluation of the donor ability of phenanthrolines in iridium complexes by means of synchrotron radiation photoemission spectroscopy and DFT calculations

scholarly article by Corrado Crotti et al published 2007 in Dalton Transactions

Extension of the Time-Dependent Density Functional Complex Polarizability Algorithm to Circular Dichroism: Implementation and Applications to Ag8 and Au38(SC2H4C6H5)24

Extensive study on the C 1s photoionization of CS2molecules by multi-coincidence velocity-map imaging spectrometry

Fe L-Edge X-ray Absorption Spectra of Fe(II) Polypyridyl Spin Crossover Complexes from Time-Dependent Density Functional Theory

scientific article published on 06 December 2013

Femtosecond photoelectron diffraction on laser-aligned molecules: Towards time-resolved imaging of molecular structure

article by Rebecca Boll et al published 6 December 2013 in Physical Review A

Femtosecond x-ray photoelectron diffraction on gas-phase dibromobenzene molecules

article by D Rolles et al published 10 June 2014 in Journal of Physics B

Fluorine K-shell photoelectron angular distribution from CF4 molecules in the molecular frame

Giant correlation effects in the photoelectron spectrum of Ni(C3H5)2: clues from accurate calculation of ionization cross-sections

Gold Nanowires: A Time-Dependent Density Functional Assessment of Plasmonic Behavior

Gold-thiolate complexes: a density functional study of geometry and electronic structure

High energy oscillations in the valence photoionization partial cross-section of C60

article by Piero Decleva et al published November 2001 in Chemical Physics Letters

High resolution inner-shell spectroscopy and ab initio CI calculations on TiCl4 and isoelectronic moleculesElectronic supplementary information (ESI) available: All excitation energies and oscillator strengths for TiCl4, VOCl3, CrO2Cl2 and MnO3Cl, in

article

Imaging molecular structure through femtosecond photoelectron diffraction on aligned and oriented gas-phase molecules ⬇️

scientific article

Individual Component Map of Rotatory Strength and Rotatory Strength Density Plots As Analysis Tools of Circular Dichroism Spectra of Complex Systems

scientific article published on 28 June 2018

Intense fluorescence of Au20.

scientific article published in August 2017

Intramolecular and intermolecular OHO hydrogen bond in some nickel(II) complexes with tridentate amino–oxime ligands

scholarly article by Giovanni Tauzher et al published November 2003 in Inorganica Chimica Acta

L2,3 edge photoabsorption spectra of bulk V2O5: A two components relativistic time dependent density functional theory description with finite cluster model

article

LCAO density functional calculations of core binding energy shifts of large molecules

article

Ligand-Enhanced Optical Response of Gold Nanomolecules and Its Fragment Projection Analysis: The Case of Au30(SR)18

Long-Lived Palladium Catalysts for CO/Vinyl Arene Polyketones Synthesis: A Solution to Deactivation Problems

scholarly article by Jérôme Durand et al published 5 October 2006 in Chemistry—A European Journal

Molecular Magnetic Quantum Dots in Multivalent Metal Cluster Compounds

scientific article published in Physical Review Letters

Molecular orbital description of core excitation spectra in transition metal compounds. An ab initio CI calcultaion on TiCl4 and isoelectronic molecules

Molecular photoionization cross sections by the local density LCAO Stieltjes imaging approach

Molecular-frame photoelectron angular distribution imaging studies of OCS S1s photoionization

article

Multidimensional calculation of time-resolved photoelectron angular distributions: The internal conversion dynamics of pyrazine

article

Multiple-scattering calculations for 1s photoelectron angular distributions from single oriented molecules in the energy region above 50eV

N 1s photoelectron angular distributions from fixed-in-space NO2 molecules: Stereodynamics and symmetry considerations

article

N1s and C1s Near-Edge X-ray Absorption Fine Structure Spectra of Model Systems for Pyridine on Si(100): A DFT Simulation

article

NaxAu and CsxAu bimetal clusters: Finite size analogs of sodium–gold and cesium–gold compounds

New approach for a complete experiment: C1s photoionization in CO2molecules

article by T Teramoto et al published 3 August 2007 in Journal of Physics B

O1s photoionization dynamics in oriented NO2

article

Off-resonance photoemission dynamics studied by recoil frame F1s and C1s photoelectron angular distributions of CH3F.

scientific article published on January 2014

Optical Excitations of Gold Nanoparticles:  A Quantum Chemical Scalar Relativistic Time Dependent Density Functional Study

Optical Properties of Au Nanoclusters from TD-DFT Calculations

Optical Properties of Metal Nanoclusters—Theory

Optical Properties of Pt and Ag–Pt Nanoclusters from TDDFT Calculations: Plasmon Suppression by Pt Poisoning

Optical Properties of Silver Nanoshells from Time-Dependent Density Functional Theory Calculations

Optical properties of nanoalloys

scientific article published on 15 April 2015

Optimization of density fitting auxiliary Slater‐type basis functions for time‐dependent density functional theory

scientific article published in 2022

Origin of molecular orbital splitting of C60 on Al(110)

article published in 2004

Palladium Complexes with 3-Alkyl-Substituted-1,10-Phenanthrolines: Effect of the Remote Alkyl Substituent on the CO/Olefin Copolymerization Reactions

article

Partial photoionization cross sections of C60 and C70: A gas versus adsorbed phase comparison

article

Pd doping, conformational, and charge effects on the dichroic response of a monolayer protected Au38(SR)24 nanocluster

Perfluoro effects in the occupied and virtual valence orbitals of hexafluorobenzene

Photoabsorption and S 2p photoionization of the SF6 molecule: Resonances in the excitation energy range of 200–280 eV

Photoabsorption and photoionization dynamics study of silicon tetrafluoride in the framework of time-dependent density-functional theory

Photoabsorption of Icosahedral Noble Metal Clusters: An Efficient TDDFT Approach to Large-Scale Systems

Photoelectron circular dichroism of isopropanolamine

Photoelectron spectroscopy and circular dichroism of a chiral metal–organic complex

Photoionization cross section and angular distribution calculations of carbon tetrafluoride

Photoionization of C60 by large scale one-center density functional explicit continuum wave-function

article

Photoionization of CH4, SiH4, BH3 and AlH3 by the B-spline one-centre expansion density functional method

article published in 1999

Photoionization of M@C60 (M=Li, Na, K) by large-scale one-centre density functional explicit continuum wave-function

article published in 1999

Photoionization of [(η-C[sub 6]H[sub 6])[sub 2]Cr] with the explicit continuum B-spline density-functional method

article

Photoionization of first and second row hydrides by the B-spline one-centre expansion density functional method

article by Mauro Stener et al published June 1998 in Journal of Electron Spectroscopy and Related Phenomena

Photoionization of mercury: A relativistic time-dependent density-functional-theory approach

Photoionization of oriented molecules: a time dependent density functional approach

Photoionization of zinc by TDLDA calculations

Principles of Optical Spectroscopy of Aromatic Alloy Nanomolecules: Au36–xAgx(SPh-tBu)24

Probing gaseous molecular structure by molecular-frame photoelectron angular distributions

scientific article published on 01 September 2019

Recent advances in molecular photoionization by density functional theory based approaches

Recoil frame photoelectron angular distributions in core O 1s ionization of H2CO

Recoil frame photoelectron angular distributions of BF3: a sensitive probe of the shape resonance in the F 1s continuum.

scientific article published in February 2012

Relativistic density functional study on the bimetallic cluster [Pt3Fe3(CO)15]n− (n=0, 1, 2)

Resonant Circular Dichroism of Chiral Metal-Organic Complex

scientific article published in Physical Review Letters

Response function study of CO photoionization: ab initio SCF and density functional results

article

S 2p photoabsorption of the SF5CF3 molecule: Experiment, theory and comparison with SF6

S K-edge NEXAFSspectra of model systems for SO2on TiO2(110): a TDDFT simulation

article

S2p core level spectroscopy of short chain oligothiophenes.

scientific article published in December 2017

Selecting core-hole localization or delocalization in CS2 by photofragmentation dynamics

scientific article published in Nature Communications

Self-assembled metallacycles with pyrazine edges: a new example in which the unexpected molecular triangle prevails over the expected molecular square

scientific article published on 10 November 2007

Site-specific photoemission dynamics of N2O molecules probed by fixed-molecule core-level photoelectron angular distributions

article

Spin-orbit effects in the photoabsorption of WAu12 and MoAu12: A relativistic time dependent density functional study

Spin-orbit relativistic calculations of the core excitation spectra of SO2

Spin–orbit relativistic time dependent density functional theory calculations for the description of core electron excitations: TiCl4 case study

Strong oscillations in molecular valence photoemission intensities

scientific article published in December 2005

Study of the electronic structure of short chain oligothiophenes

scientific article published in February 2017

TDDFT Calculations of NEXAFS Spectra of Model Systems for SO2Adsorbed on the MgO (100) Surface

article

TDLDA calculations of photoionization cross-section and asymmetry parameter profiles of alkaline-earth atoms

The Missing Link: Au191(SPh-tBu)66 Janus Nanoparticle with Molecular and Bulk-Metal-like Properties

scientific article published on 03 September 2020

The Role of Charge−Charge Correlations and Covalent Bonding in the Electronic Structure of Adsorbed C60: C60/Al

The near-edge X-ray-absorption fine-structure of O2 chemisorbed on Ag(110) surface studied by density functional theory

The role of exchange and correlation in time-dependent density-functional theory for photoionization

article published in 2001

The valence electronic structure and conformational flexibility of epichlorohydrin.

scientific article

Theoretical Study of Near-Edge X-ray Absorption Fine Structure Spectra of Metal Phthalocyanines at C and N K-Edges

Theoretical Study of Photoionization Processes in Fe(C5H5)2

article published in 2001

Theoretical Study on the X-ray Absorption at the Sulfur K-Edge in Gold Nanoparticles Protected by Thiolates

Theoretical description of the NEXAFS Cl 1s and 2p spectra of ClF and ClF3

Theoretical study of resonances in the metal core photoionization of M@C60(M = Li, Na, K)

article published in 1999

Theoretical study of sulfur L-edge XANES of thiol protected gold nanoparticles

scientific article published on 29 October 2010

Theoretical study of the Cl1s and 2p near edge photoabsorption spectra of HCl by accurate ab-initio configuration interaction and density functional approaches

Theoretical study of the excited and continuum states in the NEXAFS regions of Cl2

Theoretical study of the photoionization shape resonances of cobaltocene and nickelocene

article

Theoretical study of the valence and core photoemission spectra of C60

Theoretical study of ultrafast x-ray photoelectron diffraction from molecules undergoing photodissociation

scientific article published on 01 March 2018

Theoretical study on the photoabsorption of MAu12- (M = V, Nb and Ta)

Theory meets experiment for unravelling the C1s X-ray photoelectron spectra of pyridine, 2-fluoropyridine, and 2,6-difluoropyridine

scientific article published on 01 September 2019

Theory of Time-Resolved Photoelectron Imaging: Nonperturbative Calculation for an Internally Converting Polyatomic Molecule

scientific article published in Physical Review Letters

Theory of time-resolved photoelectron imaging. Comparison of a density functional with a time-dependent density functional approach

Time Dependent Density Functional Theory description of giant resonances in transition metal complexes: The photoionization dynamics of Cr(CO)6

article

Time Dependent Density Functional Theory of X-ray Absorption Spectroscopy of Alkaline-Earth Oxides

Time dependent density functional investigation of the near-edge absorption spectra of V2O5

Time dependent density functional photoionization of CH4, NH3, H2O and HF

Time dependent density functional study of the photoionization dynamics of SF6.

scientific article published in March 2006

Time dependent density functional study of the symmetry resolved N 1s photoionization in N2

Time dependent density functional theory of core electrons excitations

Time-Dependent Density Functional Theory Calculations of Ligand K Edge and Metal L Edge X-ray Absorption of a Series of Oxomolybdenum Complexes

article

Time-Resolved Excited-State Analysis of Molecular Electron Dynamics by TDDFT and Bethe–Salpeter Equation Formalisms

scientific article published on 06 September 2021

Time-dependent density functional calculations of molecular photoionization cross sections: N2 and PH3

Time-dependent density-functional study of the photoabsorption spectrum of Au25 (SC2 H4 C6 H5 )18 anion: Validation of the computational protocol

Time-dependent density-functional theory for molecular photoionization with noniterative algorithm and multicenter B-spline basis set: CS2 and C6H6 case studies

Transformation of Au144(SCH2CH2Ph)60 to Au133(SPh-tBu)52 Nanomolecules: Theoretical and Experimental Study

scientific article

Valence and core photoemission in M@C60(M = Be, Mg, Ca)

Valence and core photoionization dynamics of acetylene by TD-DFT continuum approach

article

Valence photoionization dynamics in circular dichroism of chiral free molecules: the methyl-oxirane.

scientific article published in June 2005

Valence photoionization of C6H6 by the B-spline one-centre expansion density functional method

Vibrationally resolved NEXAFS at C and N K-edges of pyridine, 2-fluoropyridine and 2,6-difluoropyridine: A combined experimental and theoretical assessment.

scientific article published in November 2015

Vibrationally resolved high-resolution NEXAFS and XPS spectra of phenanthrene and coronene

article

X-ray Absorption Spectroscopy of Titanium Oxide by Time Dependent Density Functional Calculations

scholarly article by G. Fronzoni et al published May 2006 in Journal of Physical Chemistry

X-ray Absorption Spectroscopy of VOCl3, CrO2Cl2, and MnO3Cl: An Experimental and Theoretical Study

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