STENER, MAURO

Prof. Mauro Stener Full professor of Physical Chemistry Personal information Born in Trieste, June, 13th 1967 Italian citizen, married, one daughter and one son. Work address: Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli studi di Trieste, via Giorgieri 1, 34127 Trieste. Tel: +39 0405583949 email: stener@units.it ORCID: 0000-0003-3700-7903 ResearcherID: B-7987-2014 Mauro Stener, graduated in chemistry in 1992 at Trieste University with score 110/110 cum laude. In 1995 he got the PhD in Theoretical Chemistry. In 1996 he spent one year as postdoc at Technischen Universität München, at the Lehstuhl fur Theoretische Chemie. From 1998 assistant professor, from 2006 associate professor and from 2019 full professor of physical chemistry at Trieste University. Research The research activity of Prof. Mauro Stener is in the field of theoretical chemistry, and essentially takes place along three themes: 1) Development of new methods for DFT and TDDFT 2) Theoretical study of metal clusters 3) Theoretical study of molecular photoionization processes. The results obtained from the research activity have been collected up to now in 219 publications and in 118 communications to conferences. 5102 citations, h-index = 40 (source: WOS) - Development of new methods for DFT and TDDFT In our group we have a long collaboration with SCM (Amsterdam) since we are developers of the ADF (now AMS) suite of programs. In particular in ADF we have implemented core electron excitations [1], the polTDDFT method to calculate the optical properties of very large systems [2], and the Hybrid Diagonal Approximation (HDA) [3] to speedup TDDFT calculations with hybrid kernels and Slater Type Orbitals (STO) basis sets. We also worked on analysis tools for TDDFT, as the fragment analysis [4] and the ICM-OS [5] - Theoretical study of metal clusters. We are in particular interested in the optical properties of metal clusters, such as plasmonic behaviors [6], circular dichroism [7], rebirth of plasmons thanks to ligand effects [8] and alloying effects [9]. Most of such studies are in collaboration with CNR in Pisa (A. Fortunelli). - Theoretical study of molecular photoionization processes. We have participated to the development of the Tiresia code, for the treatment of molecular photoionization with explicit treatment of the electronic continuum spectrum. The non-bound boundary conditions are obeyed since non-conventional B-spline basis functions are employed. In particular we developed and currently employ the TDDFT B-spline part of the code [10]. 10 selected publication [1] M. Stener, G. Fronzoni and M. de Simone “ Time Dependent Density Functional Theory of Core Electrons Excitations ” Chem. Phys. Lett., 373 (2003) 115. [2] Oscar Baseggio, Giovanna Fronzoni and Mauro Stener “A New Time Dependent Density Functional Algorithm for Large Systems and Plasmons in Metal Clusters” J. Chem. Phys., 143 (2015) 024106. [3] Marco Medves, Luca Sementa, Daniele Toffoli, Giovanna Fronzoni, Alessandro Fortunelli, and Mauro Stener “An Efficient Hybrid Scheme for Time Dependent Density Functional Theory” J. Chem. Phys., 152 (2020) 184102 (1-10). [4] Luca Sementa, Giovanni Barcaro, Oscar Baseggio, Martina De Vetta, Amala Dass, Edoardo Aprà, Mauro Stener, Alessandro Fortunelli “Ligand-Enhanced Optical Response of Gold Nanomolecules and its Fragment Projection Analysis: the Case of Au30(SR)18”, J. Phys. Chem. C 121 (2017) 10832 – 10842. [5] Theivendran, Shevanuja; Chang, Le; Mukherjee, Aneek; Sementa, Luca: Stener, Mauro; Fortunelli, Alessandro; Dass, Amala “Principles of Optical Spectroscopy of Aromatic Alloy Nanomolecules: Au36-xAgx(SPh-tBu)24” J. Phys. Chem. C 122, (2018) 4524-4531. [6] GiovanniMaria Piccini, Remco W. A. Havenith, Ria Broer and Mauro Stener, “Gold nanowires: a Time Dependent Density Functional assessment of plasmonic behaviour” J. Phys. Chem. C, 117 (2013) 17196 – 17204. [7] Daniele Toffoli, Andrea Russi, Giovanna Fronzoni, Emanuele Coccia, Mauro Stener, Luca Sementa and Alessandro Fortunelli “Circularly Polarized Plasmons in Chiral Gold Nanowires via Quantum Mechanical Design” J. Phys. Chem. Lett. 2021, 12, 5829−5835 [8] L. Sementa, G. Barcaro, A. Dass, M. Stener, and A. Fortunelli “Designing Ligand-Enhanced Optical Adsorption of Thiolated Gold NanoClusters” Chem. Comm. 51 (2015) 7935 – 7938 [9] Nicola Danielis, Lorena Vega, Giovanna Fronzoni, Mauro Stener, Albert Bruix and Konstantin Neyman “AgPd, AuPd and AuPt nanoalloys with Ag- or Au-rich compositions: Modeling the interplay between chemical ordering and optical properties” J. Phys. Chem. C 2021, 125, 31, 17372–17384 [10] M. Stener, G. Fronzoni and P. Decleva “Time Dependent Density Functional Theory for molecular photoionization with non-iterative algorithm and multicenter B-spline basis set: CS2 and C6H6 case studies” J. Chem. Phys., 122 (2005) 234301. Managing experience - Vice Director of the Department of Chemical Sciences of UniTS from November 2008 to November 2010 and of the Department of Chemical and Pharmaceutical Sciences of UniTS from September 2015 to July 2018. - University representative in the Board of Directors of the INSTM consortium from November 2009 to November 2015. - Coordinator of the PhD in Chemistry from June 2012 to October 2017. - From September 1st 2018 to August 31st 2021 Director of the Department of Chemical and Pharmaceutical Sciences of the University of Trieste. - From 1st November 2018 to October 31st 2021, member of the Academic Senate of the University of Trieste. Last update: February 20th 2024

Ultima revisione: 11 gennaio 2025. CURRICULUM DELL'ATTIVITA' SCIENTIFICA E DIDATTICA DEL PROF. M. STENER ORCID: 0000-0003-3700-7903 ResearcherID: B-7987-2014 Il Prof. Mauro Stener, nato a Trieste il 13 giugno 1967, ha conseguito il diploma di Maturita' Scientifica presso il Liceo Scientifico G. Galilei di Trieste nel luglio 1986 con la votazione di 60/60. Si e' quindi iscritto al Corso di Laurea in Chimica presso l'Universita' di Trieste dove ha seguito un piano di studi a carattere chimico-fisico. Si e' laureato in Chimica il 13 marzo 1992 presso l'Universita' di Trieste con il punteggio di 110/110 e lode discutendo una tesi in chimica-fisica dal titolo: "Analisi teorica e sperimentale dell'omopolimerizzazione in emulsione" (relatore: Prof. N. Rahman). Dopo aver conseguito la Laurea ha lavorato come tecnico per 3 mesi presso l'ICC (International Institute for Pure and Applied Chemistry - Area di Ricerca - Trieste) dove ha proseguito il lavoro iniziato con la Tesi di Laurea. In questo ambito ha partecipato ad una scuola internazionale in "Polimerization Reaction Engineering" a Bratislava. Nel dicembre 1992 e' risultato vincitore della borsa di studio per il Dottorato di Ricerca in Scienze Chimiche (VIII Ciclo) con sede amministrativa Trieste, ed ha quindi iniziato a svolgere l'attivita' di ricerca nell'area Chimica Teorica (relatore: Prof. P. Decleva). La tematica di ricerca sviluppata nel corso del dottorato consiste nell'applicazione della teoria del funzionale densita' a stati elettronici eccitati di atomi e molecole. Sono state studiate le energie di ionizzazione e di eccitazione e le intensita' di tali processi, cioe' rispettivamente le sezioni d'urto e le forze dell'oscillatore. Il calcolo delle sezioni d'urto ha richiesto l'uso della tecnica di Stieltjes Imaging per il caso molecolare mentre nel caso atomico e' stata impiegata la funzione d'onda nel continuo. Inoltre, limitatamente agli atomi, sono stati effettuati calcoli con la teoria del funzionale densita' dipendente dal tempo (TDLDA) e con accurate espansioni in base di B-splines. Durante il periodo del dottorato il dr. Stener ha partecipato ad una Scuola NATO sulla teoria del funzionale densita', ad una scuola SCI su calcoli quantomeccanici su sistemi cristallini ed a due congressi internazionali sulle applicazioni in chimica ed in fisica del funzionale densita'. Il Prof. Stener ha regolarmente terminato il periodo di frequenza del Dottorato di Ricerca il 31 ottobre 1995 ed in data 31 ottobre 1996 ha superato l'esame finale per il conseguimento del Titolo di Dottore di Ricerca. Dal 1 novembre 1995 il Prof. Stener ha fruito di una borsa di studio annuale di post-dottorato (scadenza 31 ottobre 1996) nell'ambito del programma "Human Capital Mobility" dell'Unione Europea (contratto EU Projekt ERB-CHRX-CT 94-0532) presso l'istituzione estera denominata: "Lehrstuhl für Theoretische Chemie - Technischen Universität München" (Cattedra di Chimica Teorica dell'Universita' Tecnica di Monaco - Germania), titolare della cattedra: Prof. Dr. Notker Rösch. In questa sede estera il Prof. Stener ha svolto un'attivita' di ricerca di chimica teorica basata sulla teoria del funzionale densita' relativistico. Durante questo periodo il Prof. Stener ha tenuto 5 seminari in lingua inglese, aventi per argomento il metodo TDLDA e l'applicazione della Teoria del Funzionale Densità ai cluster metallici. Dal 1 novembre 1996 il Prof. Stener ha ripreso a frequentare regolarmente il Dipartimento di Scienze Chimiche dell'Università di Trieste, dove svolge attualmente un'attivita' di ricerca basata sulla teoria del funzionale densita' (LDA e TDLDA) applicata a processi di fotoemissione e fotoassorbimento. Durante questo periodo il Prof. Stener ha partecipato ad un congresso della divisione di Chimica Fisica della Societa' Chimica Italiana (Pisa 1997) ed ad un congresso internazionale sulle applicazioni in chimica ed in fisica del funzionale densita'. A decorrere dal 6 aprile 1998, il Prof. Stener è stato nominato ricercatore universitario per il settore scientifico-disciplinare C02X - Chimica fisica presso la Facoltà di Scienze Matematiche, Fisiche e Naturali dell'Università di Trieste, in quanto vincitore di concorso. Nell’anno 2001 il Prof. Stener e’ stato confermato in ruolo come Ricercatore Confermato. Nell'anno 2006 il Prof. Stener ha conseguito l'idoneita' a Professore Associato, avendo partecipato ad una valutazione comparativa bandita dall'Universita' "Tor Vergata" di Roma. Successivamente e' stato chiamato dalla Facolta' di Scienze Matematiche Fisiche e Naturali dell'Universita' di Trieste, dove ha preso servizio come Professore Associato il 1 dicembre 2006. I risultati ottenuti dall'attivita' di ricerca sono stati raccolti finora in 228 pubblicazioni ed in 123 comunicazioni a congressi. Nel gennaio 2014 il Prof. Mauro Stener ha conseguito l’Abilitazione Scientifica Nazionale di prima fascia per il settore concorsuale 03/A2 (Modelli e metodologie per le scienze chimiche) e ha preso servizio come professore ordinario di chimica fisica presso il Dipartimento di Scienze Chimiche e Farmaceutiche a partire dal 3 giugno 2019. Altro: commissione didattica specialistica, commissario ammissione dottorato units e sissa, membro di giunta di dipartimento, vicedirettore di dipartimento, membro internazionale commissione abilitazione Parigi 6 (gennaio 2011), CD di INSTM e divisione CTC, opponent Phd Stoccolma aprile 2011, giugno 2012 e maggio 2016, valutatore progetti FIRB del MIUR, valutatore per il Department Of Energy (DOE) del governo degli USA per la Chemical Sciences, Geosciences, and Biosciences Division (Office of Basic Energy Sciences), membro internazionale e Rapporteur du jury per il conferimento del Dottorato di Ricerca presso l’Université de recerche Paris Sciences et Lettres PSL Research University, Ecole doctorale n. 388, Specialité Chimie Theorique. Il Prof. Stener ha iniziato l’attività didattica dal 2000, e ha insegnato nei corsi di laurea a ciclo unico di chimica (insegnamento di chimica fisica organica) e scienze ambientali (insegnamento di chimica fisica) ha quindi insegnato nella laurea triennale di scienze ambientali (chimica fisica) e nelle lauree specialistiche e magistrali di chimica (chimica fisica 4 e chimica quantistica) e scienze ambientali (chimica fisica ambientale). Le valutazioni degli studenti sono molto positive e sono state rese pubbliche. Per il dottorato di ricerca in chimica il Prof. Stener tiene ad anni alterni il corso “Response theory” e il corso “Computational Chemistry”. Il Prof. Stener ha avuto anche numerose esperienze didattiche internazionali, tenendo un corso su invito presso la scuola estiva del European Master in Theoretical Chemistry and Computational Modeling (TCCM) a Groningen nel settembre 2015, presso la First International Training School on NanoAlloys (ISNA)” (Pisa 20-26 May 2012) sponsored by COST Action MP0903 NANOALLOY e presso la CECAM Summer School on Atomistic Simulation Techniques for Material Science, Nanotechnology, and Biophysics, 14-30 June 2017, CECAM-IT-SIDE (SISSA, Trieste Italy). Inoltre nel febbraio 2017 il Prof. Stener ha tenuto un corso di 3 crediti (ECTS) intitolato “Selected Topics in Theoretical Chemistry” avente per argomento “DFT and TDDFT: from basic theory to applications” presso l’Università di Groningen (NL) all’interno di un accordo Ersamus (staff mobility) Il Prof. Stener è responsabile di un Erasmus Agreement tra l’Università di Trieste e l’Università di Groningen (NL), inoltre ha promosso la stipula di una convenzione (attualmente in fase fi formalizzazione presso gli OOAA) per permettere agli studenti della laurea magistrale in chimica di trascorrere una parte del periodo di tesi presso la Scuola Normale Superiore di Pisa (gruppo di chimica computazionale del Prof. Barone). Elenco delle pubblicazioni del Dr. Mauro Stener 1) P. Decleva, G. Fronzoni, A. Lisini and M. Stener, "Molecular orbital description of core excitation spectra in transition metal compounds. An ab-initio CI calculation on TiCl4 and isoelectronic molecules.", Chem. Phys., 186 (1994) 1. 2) M. Stener, A. Lisini and P. Decleva, "LCAO density functional calculations of core binding energy shifts of large molecules", J. Electron Spectrosc. and Related Phenom., 69 (1994) 197. 3) M. Stener, A. Lisini and P. Decleva, "Accurate local density photoionization cross sections by LCAO Stieltjes Imaging approach", Int. J. Quantum Chem., 53 (1995) 229. 4) M. Stener, A. Lisini and P. Decleva, "Density Functional calculations of excitations energies and oscillator strengths for C1s * ** and O1s * ** excitations and ionization potentials in carbonyl containing molecules.", Chem. Phys., 191 (1995) 141. 5) M. Stener, P. Decleva and A. Lisini, "Molecular photoionization cross sections by the local density LCAO Stieltjes Imaging approach", J. Electron Spectrosc. and Related Phenom., 74 (1995) 29. 6) M. Stener, P. Decleva and A. Lisini, "Calculations of giant resonances and cross section profiles of valence ionizations of cubane by LCAO density functional Stieltjes imaging approach", J. of Molecular Structure (Theochem) 357 (1995) 125. 7) M. Stener, P. Decleva and A. Lisini, "Density Functional - Time Dependent Local Density Approximation Calculations of Autoionization Resonances in Noble Gases", J. Phys. B: At. Mol. Opt. Phys. 28 (1995) 4973 8) U. Heiz, A. Vayloyan, E. Schumacher, C. Yeretzian, M. Stener, P. Gisdakis and N. Rösch, "NaxAu and CsxAu bimetal clusters: Finite size analogs of sodium-gold and cesium-gold compounds" J. Chem. Phys., 105 (1996) 5574 9) G. Fronzoni, M. Stener, A. Lisini and P. Decleva, "Ab initio and density functional calculations of core excitation spectra of CO, H2CO and F2CO" Chem. Phys. 210 (1996) 447. 10) O. D. Häberlen, S. C. Chung, M. Stener and N. Rösch, "From Clusters to Bulk. A Relativistic Density Functional Investigation on a series of Gold Clusters Aun, n = 6 ... 147." J. Chem. Phys., 106 (1997) 5189. 11) M. Stener, G. De Alti, G. Fronzoni and P. Decleva "TDLDA Calculations of Photoionization Cross Section and Asymmetry Parameter Profiles of Alkaline-Earth Atoms" Chem. Phys., 222 (1997) 197. 12) M. Stener and P. Decleva "Photoionization of Zinc by TDLDA calculations" J. Phys. B: At. Mol. Opt. Phys., 30 (1997) 4481. 13) G. Fronzoni, M. Stener, P. Decleva and G. De Alti "Theoretical study of the Cl 1s and 2p near edge photoabsorption spectra of HCl by accurate ab-initio CI and density functional approaches" Chem. Phys., 232 (1998) 9. 14) M. Stener and P. Decleva "Photoionization of first and second row hydrides by the B-spline one-centre expansion density functional method" J. of Electron Spectrosc. and Related Phenom, 94 (1998) 195. 15) M. Venuti, M. Stener and P. Decleva "Valence photoionization of C6H6 by the B-spline one-centre expansion density functional method" Chem. Phys., 234 (1998) 95. 16) J. Sinzig, L. J. de Jongh, A. Ceriotti, R. della Pergola, G. Longoni, M. Stener, K. Albert and N. Rösch, "Molecular magnetic quantum dots in multivalent metal cluster compounds" Phys. Rev. Lett. , 81 (1998) 3211. 17) M. Stener, G. De Alti and P. Decleva "Convergence of density functional one-centre expansion for the molecular continuum: N2 and (CH3)3N" Theoretical Chemistry Accounts (Theor. Chim. Acta), 101 (1999) 247. 18) M. Stener, K. Albert and N. Rösch, "Relativistic density functional study on the bimetallic cluster [Pt3Fe3(CO)15]n- (n = 0, 1, 2)" Inorganica Chimica Acta, 286 (1999) 30. 19) M. Stener and P. Decleva. "Photoionization of CH4, SiH4, BH3 and AlH3 by the B-spline one-centre expansion density functional method", J. of Electron Spectrosc. and Related Phenom, 104 (1999) 135. 20) G. Fronzoni, M. Stener and P. Decleva, "Theoretical study of the excited and continuum states in the NEXAFS region of Cl2", Phys. Chem. Chem. Phys., 1 (1999) 1405. 21) G. Fronzoni, M. Stener and P. Decleva, "Theoretical description of the NEXAFS Cl 1s and 2p spectra of ClF and ClF3", Chem. Phys., 246 (1999) 127. 22) M. Venuti, M. Stener, G. De Alti and P. Decleva, "Photoionization of C60 by large scale one-centre density functional explicit continuum wave-function", J. Chem. Phys., 111 (1999) 4589. 23) M. Stener, G. Fronzoni, M. Venuti and P. Decleva "Photoionization of M@C60 (M = Li, Na, K) by large scale one-centre density functional explicit continuum wave-function", Chem. Phys. Lett., 309 (1999) 129. 24) P. Decleva, G. De Alti, G. Fronzoni and M. Stener "Theoretical study of resonances in the metal core photoionization of M@C60 (M = Li, Na, K)", J. Phys. B: At. Mol. Opt. Phys., 32 (1999) 4523. 25) M. Stener and M. Calligaris, "Density functional study of structural properties and binding energies of dimethylsulfoxide Ru(II) complexes", J. of Molecular Structure (Theochem), 497 (2000) 91. 26) M. Stener, S. Furlan and P. Decleva "Density Functional calculations of photoionization with an exchange – correlation potential with the correct asymptotic behaviour", J. Phys. B: At. Mol. Opt. Phys., 33 (2000) 1081. 27) M. Stener and P. Decleva "Time-Dependent Density Functional calculations of molecular photoionization cross sections: N2 and PH3" J. Chem. Phys., 112 (2000) 10871. 28) S. Krüger, M. Stener, M. Mayer, F. Nörtemann and N. Rösch “Gold-Thiolate Complexes: a Density Functional Study of Geometry and Electronic Structure” J. of Molecular Structure (Theochem), 527 (2000) 63. 29) M. Stener, S. Furlan and P. Decleva “Density functional calculations of valence and core photoionization of C6H6 with an exchange-correlation potential with the correct asymptotic behaviour” Phys. Chem. Chem. Phys. 3 (2001) 19. 30) M. Stener, G. Fronzoni, S. Furlan and P. Decleva "Photoionization of [(-C6H6)2Cr] with the explicit continuum B-spline density functional method" J. Chem. Phys., 114 (2001) 306. 31) Sven Krüger, Mauro Stener and Notker Rösch "Relativistic Density Functional Study of Gold Coated Magnetic Nickel Clusters" J. Chem. Phys., 114 (2001) 5207. 32) M. Stener, P. Decleva and A. Görling "The role of exchange and correlation in time-dependent density-functional theory for photoionization" J. Chem. Phys. 114 (2001) 7816. 33) Elisabetta Iengo, Ennio Zangrando, Stefano Mestroni, Giovanna Fronzoni, Mauro Stener and Enzo Alessio, “Complexed bridging ligands: oxorhenium(V) compounds with mono-coordinated pyrazine or pyrimidine as versatile building-blocks for the construction of polynuclear architectures" J. Chem. Soc., Dalton Trans., 8 (2001) 1338. 34) M. Stener, P. Decleva, I. Cacelli, R. Moccia and R. Montuoro “Response function study of CO photoionization: ab-initio SCF and density functional results” Chem. Phys., 272 (2001) 15. 35) G. Fronzoni, P. Colavita, M. Stener, G. De Alti, and P. Decleva, “Theoretical study of photoionization processes in Fe(C5H5)2“ J. Phys. Chem. A 105 (2001) 9800. 36) P. Colavita, G. De Alti, G. Fronzoni, M. Stener and P. Decleva "Theoretical study of the valence and core photoemission spectra of C60" Phys. Chem. Chem. Phys. 3 (2001) 4481 37) G. Fronzoni, M. Stener, S. Furlan, and P.Decleva “ Theoretical study of the photoionization shape resonances of Cobaltocene and Nickelocene ” Chem. Phys., 273 (2001) 117. 38) P. Decleva, S. Furlan, G. Fronzoni and M. Stener “High energy oscillations in the valence photoionization partial cross section of C60” Chem. Phys. Lett. 348 (2001) 363. 39) M. Stener and P. Decleva, “The description of the photoionization process by the B-spline density functional method” in: Recent Advances in Density Functional Methods, Vol. III, V. Barone, A. Bencini and P. Fantucci eds., World Scientific Publishing Company, Singapore 2002. 40) Lucio Randaccio, Silvano Geremia, Mauro Stener, Daniele Toffoli and Ennio Zangrando, “Electronic properties of the axial Co-C and Co-S bonds in B12 systems: a density functional study” Eur. J. In. Chem. (2002) 93. 41) D. Toffoli, M. Stener, G. Fronzoni and P. Decleva "Convergence of the multicenter B-spline DFT approach for the continuum" Chem. Phys., 276 (2002) 25. 42) M. Stener, G. Fronzoni and P. Decleva “Time Dependent Density Functional Study of the Symmetry Resolved N 1s Photoionization in N2” Chem. Phys. Lett., 351 (2002) 469. 43) M. Stener, G. Fronzoni, D. Toffoli, P. Colavita, S. Furlan and P. Decleva "Valence and core photoemission in M@C60 (M = Be, Mg, Ca)" J. Phys. B: At. Mol. Opt. Phys., 35 (2002) 1421. 44) D. Toffoli, M. Stener and P. Decleva “Application of the Relativistic Time Dependent Density Functional Theory to the photoionization of Xenon” J. Phys. B: At. Mol. Opt. Phys., 35 (2002) 1275. 45) M. Stener “Photoionization of oriented molecules: a time dependent density functional approach” Chem. Phys. Lett., 356 (2002) 153. 46) D. Toffoli, M. Stener and P. Decleva “Photoionization of Mercury: a relativistic Time-Dependent-Density Functional Theory Approach” Phys. Rev. A 66 (2002) 012501. 47) M. Stener, G. Fronzoni, D. Toffoli and P. Decleva “Time Dependent Density Functional Photoionization of CH4, NH3, H2O and HF” Chem. Phys., 282 (2002) 337. 48) Yoshi-ichi Suzuki, Mauro Stener and Tamar Seideman, “Theory of time-resolved photoelectron imaging. Nonperturbative calculation for an internally converting polyatomic molecule” Phys. Rev. Letters, 89 (2002) 233002. 49) Yoshi-ichi Suzuki, Mauro Stener and Tamar Seideman, “Multidimensional calculation of time-resolved photoelectron angular distribution. The internal conversion dynamics of pyrazine” J. Chem. Phys., 118 (2003) 4432. 50) G. Fronzoni, M. Stener and P. Decleva “Dramatic Response Effects in the photoionization of the second row hydrides: a time dependent density functional investigation” J. Chem. Phys., 118 (2003) 10051. 51) M. Stener, G. Fronzoni and M. de Simone “ Time Dependent Density Functional Theory of Core Electrons Excitations ” Chem. Phys. Lett., 373 (2003) 115. 52) G. Fronzoni, M. Coreno, M. de Simone, P. Franceschi, C. Furlani, S. Furlan, K. C. Prince, M. Stener and P. Decleva “High Resolution Inner-shell Spectroscopy and ab-initio CI calculations on TiCl4 and isoelectronic molecules” Phys. Chem. Chem. Phys, 5 (2003) 2758. 53) Giovanni Tauzher, Renata Dreos, Alessandro Felluga, Giorgio Nardin, Lucio Randaccio and Mauro Stener “Intramolecular and Intermolecular O-H-O Hydrogen Bond in Some Nickel(II) Complexes with Tridentate Amino-oxime Ligands” Inorg. Chim. Acta, 355 (2003) 361-367. 54) D. Toffoli, M. Stener and P. Decleva “3d Photoionization along the Xenon isoelectronic series” J. Phys. B: At. Mol. Opt. Phys., 36 (2003) 3097. 55) Yoshi-ichi Suzuki, Mauro Stener and Tamar Seideman, “Theory of Time-Resolved Photoelectron Imaging. Comparison of a Density Functional with a Time-Dependent Density Functional Approach” J. Chem. Phys., 120 (2004) 1172-1180. 56) G. Fronzoni, M. Stener and P. Decleva, “Valence and core photoionization dynamics of Acetylene by TD-DFT continuum approach”, Chem. Phys., 298 (2004) 141-153. 57) M. Stener, G. Fronzoni, D. Di Tommaso and P. Decleva “Density Functional study on the Circular Dichroism of photoelectron Angular Distribution from chiral derivatives of oxirane” J. Chem. Phys., 120 (2004) 3284 – 3296. 58) S. Turchini, N. Zema, G. Contini, G. Alberti, M. Alagia, S. Stranges, G. Fronzoni, M. Stener, P. Decleva and T. Prosperi, “Circular Dichroism in photoelectron spectroscopy of Free Chiral Molecules: Experiment and Theory on Methyl-oxirane” Phys. Rev. A 70 (2004) 014502-1, 014502-4 59) J. Schiessling, M. Stener, T. Balasubramanian, L. Kjeldgaard, P. Decleva, J. Nordgren and P. A. Brühwiler, “Origin of Molecular Orbital Splitting of C60 on Al(110)”, J. Phys.: Condens. Matter 16 (2004) L407-L414 60) G. Fronzoni, M. Stener, A. Reduce and P. Decleva “Time Dependent Density Functional Theory Calculations of Ligand K-Edge and Metal L-Edge X-Ray Absorption of a Series of Oxomolybdenum Complexes” J. Phys. Chem. A, 108 (2004) 8467 – 8477. 61) Corrado Crotti, Erica Farnetti, Teresa Celestino, Mauro Stener, and Stefano Fontana, “Donor properties of diphosphine ligands in tungsten carbonyl complexes: synchrotron radiation XPS measurements and DFT calculations” Organometallics, 23 (2004) 5219-5225. 62) T. Watanabe and M. Stener ”Collisional de-excitation process of excited atoms by axially symmetric molecules” J. Chem. Phys., 121 (2004) 9948-9958. 63) Alessandro Scarel, Barbara Milani, Ennio Zangrando, Mauro Stener, Sara Furlan, Giovanna Fronzoni, Giovanni Mestroni, Serafino Gladiali, Carla Carfagna and Luca Mosca “Palladium complexes with 3-alkyl-substituted-1,10-phenanthrolines: effect of the remote alkyl substituent on the CO/olefin copolymerization reactions” Organometallics, 23 (2004) 5593-5605. 64) M. Stener, G. Fronzoni and R. De Francesco “ Core excitations in MgO: a DFT study with cluster models ” Chem. Phys., 309 (2005) 49-58. 65) G. Fronzoni, R. De Francesco and M. Stener “ Time Dependent Density Functional Theory of X-Ray absorption spectroscopy of alkaline-earth oxides” J. Phys. Chem. B, 109 (20) (2005) 10332-10340. 66) Anna Giardini, Daniele Catone, Stefano Stranges, Mauro Satta, Mario Tacconi, Susanna Piccirillo, Stefano Turchini, Nicola Zema, Giorgio Contini, Tommaso Prosperi, Pietro Decleva, Devis Di Tommaso, Giovanna Fronzoni, Mauro Stener, Antonello Filippi, Maurizio Speranza "Angle-Resolved Photoelectron Spectroscopy of Randomly Oriented 3-Hydroxytetrahydrofuran Enantiomers" Chem. Phys Chem, 6 (2005) 1164-1168 67) M. Stener, G. Fronzoni and P. Decleva “Time Dependent Density Functional Theory for molecular photoionization with non-iterative algorithm and multicenter B-spline basis set: CS2 and C6H6 case studies” J. Chem. Phys., 122 (2005) 234301. 68) S. Stranges, S. Turchini, M. Alagia, G. Alberti, G. Contini, P. Decleva, G. Fronzoni, M. Stener, N. Zema and T. Prosperi “Valence Photoionization Dynamics in Circular Dichroism of Chiral Free Molecules: the Methyl-Oxirane” J. Chem. Phys, 122 (2005) 244303 69) G. Fronzoni, M. Stener, P. Decleva, F. Wang, T. Ziegler E. van Lenthe and E. J. Baerends "Spin-Orbit Relativistic Time Dependent Density Functional Theory calculations for the description of core electron excitations: TiCl4 case study" Chem. Phys. Lett., 416 (2005) 56-63. 70) P. Decleva, G. Fronzoni, M. Stener, M. de Simone, M. Coreno, J. C. Green, N. Hazari and O. Plekan, "Strong oscillations in molecular valence photoemission intensities" Phys. Rev. Letters, 95 (2005) 263401 1-4. 71) M. Stener, D. Di Tommaso, G. Fronzoni, P. Decleva and I. Powis “Theoretical study on the circular dichroism in core and valence photoelectron angular distributions of camphor enantiomers” J. Chem. Phys., 124 (2006) 024326 1-10. 72) M. Stener, D. Toffoli, G. Fronzoni and P. Decleva “Time Dependent Density Functional study of the photoionization dynamics of SF6” J. Chem. Phys, 124 (2006) 114306 (1-13). 73) Devis Di Tommaso, M. Stener, G. Fronzoni, and P. Decleva "Conformational effects on the Circular Dichroism in the Photoelectron Angular Distribution" ChemPhysChem, 7 (2006) 924-934. 74) D. Toffoli, M. Stener and P. Decleva, "Photoabsorption and Photoionization dynamics study of Silicon Tetrafluoride in the framework of the Time-Dependent Density-Functional-Theory" Phys. Rev. A, 73 (2006) 042704 (1-14) 75) G. Fronzoni, R. de Francesco, M. Stener, M. Causa', " X-Ray absorption spectroscopy of titanium oxide by Time Dependent Density Functional calculations " J. Phys. Chem. B, 110 (2006) 9899-9907. 76) D. Toffoli, M. Stener, G. Fronzoni and P. Decleva "Photoionization Cross Section and Angular Distribution Calculations of Carbon Tetrafluoride" J. Chem. Phys., 124 (2006) 214313 1-10. 77) R. De Francesco, M. Stener, M. Causà, D. Toffoli and G. Fronzoni "Time Dependent Density Functional investigation of the near-edge absorption spectra of V2O5", Phys. Chem. Chem. Phys., 8 (2006) 4300-4310. 78) Jérôme Durand, Ennio Zangrando, Mauro Stener, Giovanna Fronzoni, Carla Carfagna, Barbara Binotti, Paul C. J. Kamer, Christian Müller, Maria Caporali, Piet W. N. M. van Leeuwen, Dieter Vogt, Barbara Milani "Long Lived Palladium Catalysts for CO/Vinyl Arene Polyketones Synthesis: A Solution to Deactivation Problems" Chemistry: a European Journal, 12 (2006) 7639 - 7651. 79) Corrado Crotti, Erica Farnetti, Serena Filipuzzi, Mauro Stener, Ennio Zangrando and Paolo Moras, "Evaluation of the Donor Ability of Phenantrolines in Iridium Complexes by Means of Synchrotron Radiation Photoemission Spectroscopy and DFT Calculations", Dalton Trans. (2007) 133-142. 80) J. Adachi, K. Ito, H. Yoshii, M. Yamazaki, A. Yagishita, M. Stener and P. Decleva "Site-specific photoemission dynamics of N2O molecules probed by fixed-molecule core-level photoelectron angular distributions" J. Phys. B: At. Mol. Opt. Phys. 40 (2007) 29-47. 81) G. Fronzoni, R. De Francesco, M. Stener and P. Decleva " Spin-Orbit Relativistic calculations of the core excitation spectra of SO2" J. Chem. Phys., 126 (2007) 134308 1-10. 82) M. Stener, D. Toffoli, G. Fronzoni and P. Decleva "Recent advances in molecular photoionization by density functional theory based approaches", Theor. Chem. Acc., 117 (2007) 943 - 956. 83) P Decleva, M Stener, D M P Holland, A W Potts and L Karlsson " Perfluoro effects in the occupied and virtual valence orbitals of hexafluorobenzene " J. Phys. B, At. Mol. Opt. Phys., 40 (2007) 2939 - 2959. 84) T. Teramoto, J. Adachi, K. Hosaka, M. Yamazaki, K. Yamanouchi, N. A. Cherepkov, M. Stener, P. Decleva and A. Yagishita " New approach for a complete experiment: C1s photoionization in CO2 molecules " J. Phys. B: At. Mol. Opt. Phys., 40 (2007) F241-F250. 85) M. Stener, A. Nardelli, R. De Francesco and G. Fronzoni, “Optical excitations of gold nanoparticles: a quantum chemical scalar relativistic Time Dependent Density Functional study” J. Phys. Chem. C, 111 (2007) 11862 - 11871. 86) G. Fronzoni, R. De Francesco and M. Stener "TDDFT calculations of NEXAFS spectra of model systems for SO2 adsorbed on the MgO (100) surface" J. Phys. Chem. C, 111 (2007) 13554 - 13563. 87) T. Teramoto, J. Adachi, M. Yamazaki, K. Yamanouchi , M. Stener, P. Decleva and A. Yagishita "Extensive study on the C1s photoionization of CS2 molecules by multi-coincidence velocity-map imaging spectrometry" J. Phys. B: At. Mol. Opt. Phys., 40 (2007) 4033 - 4046. 88) D. Catone, S. Turchini, G. Contini, N. Zema, S. Irrera, T. Prosperi, M. Stener, D. Di Tommaso, and P. Decleva "2-amino-1-propanol vs 1-amino-2-propanol: valence band and C 1s core-level photoelectron spectra" J. Chem Phys., 127 (2007) 144312 (1-10). 89) Sofia Derossi, Massimo Casanova, Elisabetta Iengo, Ennio Zangrando, Mauro Stener, Enzo Alessio "Self-assembled metallacycles with pyrazine edges: a new example in which the unexpected molecular triangle prevails over the expected molecular square" Inorg. Chem., 46 (2007) 11243 - 11253. 90) H. Fukuzawa, X.-J. Liu, T. Teranishi, K. Sakai, G. Prümper, K. Ueda, Y. Morishita, N. Saito, M. Stener and P. Decleva "Fluorine K-shell photoelectron angular distribution from CF4 molecules in the molecular frame" Chem. Phys. Lett., 451 (2008) 182-185. 91) M. Stener , A. Nardelli and G. Fronzoni "Spin-orbit effects in the photoabsorption of WAu12 and MoAu12: a relativistic Time Dependent Density Functional study" J. Chem. Phys., 128 (2008) 134307 (1-9) 92) Masakazu Yamazaki, Jun-ichi Adachi, Yasuyuki Kimura, Akira Yagishita, Mauro Stener, Piero Decleva, Nobuhiro Kosugi, Hiroshi Iwayama, Kiyonobu Nagaya, and Makoto Yao "Decay Channel Dependence of the Photoelectron Angular Distributions in Core Level Ionization of Ne Dimers" Phys. Rev. Lett., 101 (2008) 043004. 93) M. Causa', V. Barone, M. Stener and G. Fronzoni, "Electrostatic effects on cluster simulation of ionic crystals and surfaces" Journal of Physics: Conference Series, 117 (2008) 012009 (1-8). 94) M. Stener, A. Nardelli and G. Fronzoni "Theoretical study on the photoabsorption of MAu12- (M = V, Nb, Ta)" Chem. Phys. Lett. 462 (2008) 358-364. 95) R. De Francesco, M. Stener and G. Fronzoni "S K-edge NEXAFS Spectra of Model Systems for SO2 on TiO2(110) : a TDDFT Simulation" Phys. Chem. Chem. Phys. 11 (2009) 1146-1151. 96) Masakazu Yamazaki, Jun-ichi Adachi, Takahiro Teramoto, Akira Yagishita, M. Stener and P. Decleva "3-D mapping of photoemission from a single oriented H2O molecule" J. Phys. B: At. Mol. Opt. Phys., 42 (2009) 051001. 97) G. Fronzoni, M. Stener, P. Decleva, M. de Simone, M. Coreno, P. Franceschi, C. Furlani and K. C. Prince "X-Ray absorption spectroscopy of VOCl3, CrO2Cl2 and MnO3Cl: an experimental and theoretical study" J. Phys. Chem. A, 113 (2009) 2914 - 2925. 98) M. Stener G. Fronzoni and P. Decleva "Time Dependent Density Functional Theory description of giant resonances in transition metal complexes: the photoionization dynamics of Cr(CO)6" Chem. Phys., 361 (2009) 49-60. 99) Francesco L Brancia, Mauro Stener and Alessandra Magistrato "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" J. Am. Soc. Mass Spectrom., 20 (2009) 1327-1333. 100) S. Turchini, D. Catone, G. Contini, N. Zema, S. Irrera, M. Stener, D. Di Tommaso, P. Decleva and T. Prosperi "Conformational effects in photoelectron circular dichroism of alaninol" ChemPhysChem, 10 (2009) 1839 - 1846. 101) A. Nardelli, G. Fronzoni and M. Stener “Theoretical study on the X-Ray absorption at the sulphur K-edge in gold nanoparticles protected by thiolates” J. Phys. Chem. C, 113 (2009) 14844 - 14851. 102) D. M. P. Holland, D. A. Shaw, M. Stener and P Decleva "A study of the valence shell electronic structure of hexafluorobenzene using photoabsorption and photoelectron spectroscopy, and TDDFT calculations" J. Phys. B: At. Mol. Opt. Phys., 42 (2009) 245201. 103) T. Osipov, M. Stener, A. Belkacem, M. Scöffler, Th. Weber, L. Schmidt, A. Landers, M. H. Prior, R. Dörner and C. L. Cocke "Carbon K-shell photoionization of fixed-in-space C2H4" Phys. Rev. A, 81 (2010) 033429 (1-12). 104) A. Kivimäki, J. Álvarez Ruiz, M. Coreno, M. Stankiewicz, G. Fronzoni, M. Stener and P. Decleva "S 2p photoabsorption of the SF5CF3 molecule: experiment, theory and comparison with SF6" Chem. Phys., 375 (2010) 101-109. 105) S. Korica, A. Reinköster, M. Braune, J. Viefhaus, D. Rolles, B. Langer, G. Fronzoni, D. Toffoli, M. Stener, P. Decleva, O. M. Al-Dossary and U. Becker. "Partial photoionization cross sections of C60 and C70: a gas versus adsorbed phase comparison" Surface Science, 604 (2010) 1940-1944. 106) Masakazu Yamazaki, Jun-ichi Adachi, Yasuyuki Kimura, Mauro Stener, Piero Decleva and Akira Yagishita "N 1s photoelectron angular distributions from fixed-in-space NO2 molecules: Stereodynamics and symmetry considerations" J. Chem. Phys. 133 (2010) 164301 1-9. 107) J. Schiessling, A. Grigoriev, M. Stener, L. Kjeldgaard, T. Balasubramanian, P. Decleva, R. Ahuja, J. Nordgren and P. A. Brühwiler, “The role of charge-charge correlations and covalent bonding in the electronic structure of adsorbed C60: C60/Al" J. Phys.Chem. C, 114 (2010) 18686 - 18692. 108) A. Nardelli, G. Fronzoni and M. Stener "Theoretical study of sulphur L-edge XANES of thiol protected gold nanoparticles" Phys. Chem. Chem. Phys. 13 (2011) 480-487. 109) R. De Francesco, M. Stener and G. Fronzoni "Computational investigation of the L2,3-edge spectra of bulk and (110) surface of rutile TiO2" Surface Science, 605 (2011) 500-506. 110) M. Stener, P. Decleva, D. M. P. Holland and D. A. Shaw, "A study of the valence shell electronic states of pyrimidine and pyrazine by photoabsorption spectroscopy and time-dependent density functional theory calculations" J. Phys. B: At. Mol. Opt. Phys., 44 (2011) 075203 (1 - 18). 111) Nicola Durante, Alessandro Fortunelli, Michel Broyer and Mauro Stener “Optical properties of Au nanoclusters from TD-DFT calculations” J. Phys. Chem. C, 115 (2011) 6277 - 6282. 112) Mauro Stener, Paola Bolognesi, Marcello Coreno, Patrick O'Keeffe, V. Feyer, Giovanna Fronzoni, Piero Decleva, Lorenzo Avaldi, and Antti Kivimäki "Photoabsorption and S 2p photoionization of the SF6 molecule: resonances in the excitation energy range of 200-280 eV" The Journal of Chemical Physics, 134 (2011) 174311 (1-9) 113) Mauro Stener, Piero Decleva, Masakazu Yamazaki, Jun-ichi Adachi and Akira Yagishita "O1s photoionization dynamics in oriented NO2" J. Chem. Phys. 134 (2011) 184305 (1-11). 114) S. Stranges, M. Alagia, P. Decleva, M. Stener, G. Fronzoni, D. Toffoli, M. Speranza, D. Catone, S. Turchini, T. Prosperi, N. Zema, G. Contini and Y. Keheyan "Valence electronic structure and conformational flexibility of Epichlorohydrin" Phys. Chem. Chem. Phys. 13 (2011) 12517 - 12528. 115) Mauro Del Ben, Remco W. A. Havenith, Ria Broer and Mauro Stener "Density Functional Study on Morphology and Photoabsorption of CdSe Nanoclusters" J. Phys. Chem. C, 115 (2011) 16782 - 16796. 116) D.M.P. Holland, A.W. Potts, L. Karlsson, M. Stener, P. Decleva "A study of the valence shell photoionisation dynamics of pyrimidine and pyrazine" Chem. Phys., 390 (2011) 25 -35. 117) Daniele Toffoli, Mauro Stener, Giovanna Fronzoni and Piero Decleva, "Computational characterization of the HOMO-2 photoemission intensity oscillations in C60" Chem. Phys. Lett., 516 (2011) 154 – 157. 118) Giovanni Barcaro, Michel Broyer, Nicola Durante, Alessandro Fortunelli and Mauro Stener, “Alloying effects on the optical properties of Ag-Au nanoclusters from TDDFT calculations” Journal of Physical Chemistry C, 115 (2011) 24085 – 24091. 119) D. Catone, M. Stener, P. Decleva, G. Contini, N. Zema, T. Prosperi, V. Feyer, K. C. Prince and S. Turchini, "Resonant circular dichroism of chiral metal-organic complex" Phys. Rev. Letters, 108 (2012) 083001 (1-5). 120) P. Decleva, G. Fronzoni and M. Stener "Giant correlation effects in the photoelectron spectrum of Ni(C3H5)2: clues from accurate calculation of ionization cross-sections" Theoretical Chemistry Accounts, 131 (2012) 1185. 121) T. Mizuno, J. Adachi, N. Miyauchi, M. Kazama, M. Stener, P. Decleva and A. Yagishita “F 1s photoelectron angular distributions of BF3 in the molecular frame as a sensitive tool of shape resonance dynamics” J. Chem. Phys. 136 (2012) 074305. 122) G. Fronzoni, R. De Francesco and M. Stener, "Theoretical study of near edge x-ray absorption fine structure spectra of metal phthalocyanines at C and N K-edges" J. Phys. Chem. A, 116 (2012) 2885 – 2894. 123) Fronzoni, Giovanna; Balducci, Gabriele; De Francesco, Renato; Romeo, Michele; Stener, Mauro "Density Functional Theory Simulation of NEXAFS Spectra of Molecules Adsorbed on Surfaces: C2H4 on Si(100) Case Study" J. Phys. Chem. C, 116 (35) (2012) 18910-18919. 124) M. Stener, P. Decleva, J. Adachi, N. Miyauchi, M. Yamazaki, and A. Yagishita “Recoil frame photoelectron angular distributions in core O 1s ionization of H2CO” J. Phys. B: At. Mol. Opt. Phys., 45 (2012) 194004 (1 - 9). 125) C. Bomme, R. Guillemin, T. Marin, L. Journel, T. Marchenko, N. Trcera, R.K. Kushawaha, M.N. Piancastelli, M. Simon, M. Stener and P. Decleva “Molecular-frame photoelectron angular distribution imaging studies of OCS S1s photoionization” J. Phys. B: At. Mol. Opt. Phys., 45 (2012) 194005 (1 - 12). 126) Mauro Stener, Giovanna Fronzoni and Renato De Francesco "Time Dependent Density Functional Theory of core electron excitations: from implementation to applications" in "Theoretical and Computational Developments in Modern Density Functional Theory", page 103 – 148, Series: Physics Research and Technology, Nova Science Publishers, NY, USA, Hardcover, October 2012, ISBN: 978-1-61942-779-2, Editor: Amlan K. Roy. 127) Misato Kazama, Hiroshi Shinotsuka, Takashi Fujikawa, Mauro Stener, Piero Decleva, Jun-ichi Adachi, Tomoya Mizuno, Akira Yagishita, “Multiple-scattering calculations for 1s photoelectron angular distributions from single oriented molecules in the energy region above 50 eV” J. Electron Spectrosc. Related Phenom., 185 (2012) 535-545. 128) Giovanna Fronzoni, Renato De Francesco and Mauro Stener “L2,3 edge photoabsorption spectra of bulk V2O5: a two components relativistic Time Dependent Density Functional Theory description with finite cluster model” J. Chem. Phys. 137 (2012) 224308 (7 pages) 129) T. Mizuno, J. Adachi, M. Kazama, M. Stener, P. Decleva and A. Yagishita “Angular Correlation Between B K-VVAuger Electrons of BF3 Molecules and Coincident Fragment Ions: Manifestation of the Difference Between the Angular Correlation and Molecular Frame Auger Electron Angular Distribution” Phys. Rev. Letters, 110 (2013) 043001 (5 pages) 130) S. Turchini, D. Catone, N. Zema, G. Contini, T. Prosperi, P. Decleva, M. Stener, F. Rondino, S. Piccirillo, K. C. Prince and M. Speranza “Conformational Sensitivity in Photoelectron Circular Dichroism of 3-Methylcyclopentanone” Chem. Phys. Chem. 14 (2013) 1723 – 1732. 131) Oscar Baseggio, Michele Romeo, Giovanna Fronzoni and Mauro Stener “The near-edge X-ray-absorption fine-structure of O2 chemisorbed on Ag(110) surface studied by density functional theory” Surface Science, 616 (2013) 178-185. 132) D M P Holland, D A Shaw, S Coriani, M Stener and P Decleva “A study of the valence shell electronic states of pyridazine by photoabsorption spectroscopy and time-dependent density functional theory calculations” J. Phys. B 46 (2013) 175103 (15 pages). 133) GiovanniMaria Piccini, Remco W. A. Havenith, Ria Broer and Mauro Stener, “Gold nanowires: a Time Dependent Density Functional assessment of plasmonic behaviour” J. Phys. Chem. C, 117 (2013) 17196 – 17204. 134) D. Catone, S. Turchini, M. Stener, P. Decleva, G. Contini, T. Prosperi, V. Feyer, K. C. Prince and N. Zema “Photoelectron Spectroscopy and Circular Dichroism of a Chiral Metal-organic Complex” Rend. Fis. Acc. Lincei 24 (2013) 269-275. 135) R.Boll, D. Anielski, C. Bostedt, J. D. Bozek, L. Christensen, R. Coffee, S. De, P. Decleva, S. W. Epp, B. Erk, L. Foucar, F. Krasniqi, J. Küpper, A. Rouzeé, B. Rudek, A. Rudenko, S. Schorb, H. Stapelfeldt, M. Stener, S. Stern, S. Techert, S. Trippel, M. J. J. Vrakking, J. Ullrich, and D. Rolles “Femtosecond photoelectron diffraction on laser-aligned molecules: Towards time-resolved imaging of molecular structure” Phys. Rev. A, 88, (2013) 061402(R). 136) Hua, Weijie; Tian, Guangjun; Fronzoni, Giovanna; Li, Xin; Stener, Mauro; Luo, Yi “Fe L-edge X-ray Absorption Spectra of Fe(II) Polypyridyl Spin Crossover Complexes from Time Dependent Density Functional Theory” J. Phys. Chem. A, 117 (2013) 14075–14085. 137) M. Romeo, G. Balducci, M. Stener and G. Fronzoni, “N1s and C1s NEXAFS Spectra of Model Systems for Pyridine on Si(100): a DFT Simulation” J. Phys. Chem. C: 118 (2014) 1049 – 1061. 138) M. Stener, P. Decleva, T. Mizuno, H. Yoshida and A. Yagishita “Off-resonance photoemission dynamics studied by recoil frame F1s and C1s photoelectron angular distributions of CH3F” J. Chem. Phys., 140 (2014) 044305. 139) D. Rolles, R. Boll, M. Adolph, A. Aquila, C. Bostedt, J. D. Bozek, H. Chapman, R. Coffee, N. Coppola, P. Decleva, T. Delmas, S. W. Epp, B. Erk, F. Filsinger, L. Foucar, L. Gumprecht, A. Hömke, T. Gorkhover, L. Holmegaard, P. Johnsson, Ch. Kaiser, F. Krasniqi, K.-U. Kühnel, J. Maurer, M. Messerschmidt, R. Moshammer, W. Quevedo, I. Rajkovic, A. Rouzée, B. Rudek, I. Schlichting, C. Schmidt, S. Schorb, C. D. Schröter, J. Schulz, H. Stapelfeldt, M. Stener S. Stern, S. Techert, , J. Thøgersen, M. J. J. Vrakking, A. Rudenko, J. Küpper,J. Ullrich, “Femtosecond X-Ray Photoelectron Diffraction on Gas-Phase Dibromobenzene Molecules” J. Phys. B, 47 (2014) 124035. 140) Giovanni Barcaro, Luca Sementa, Alessandro Fortunelli and Mauro Stener, "Optical properties of Ag nanoshells from TDDFT calculations" J. Phys. Chem. C, 118 (2014) 12450. 141) Giovanna Fronzoni, Oscar Baseggio, Mauro Stener, Weijie Hua, Guangjun Tian, Yi Luo, Barbara Apicella, Michela Alfé, Monica de Simone, Antti Kivimäki, Marcello Coreno “Vibrationally-Resolved High-Resolution NEXAFS and XPS Spectra of Phenanthrene and Coronene” J. Chem. Phys., 141 (2014) 044313. 142) David Crasto, Giovanni Barcaro, Mauro Stener, Luca Sementa, Alessandro Fortunelli, Amala Dass “Au24(SAdm)16 Nanomolecules: X-Ray Crystal Structure, Theoretical Analysis, Adaptability of Adamantane Ligands to form Au23(SAdm)16, Au25(SAdm)16 and its Relation to Au25(SR)18” J. Am. Chem. Soc., 136 (2014) 14933. 143) Rebecca Boll, Arnaud Rouz´ee, Marcus Adolph, Denis Anielski, Andrew Aquila, Sadia Bari, C´edric Bomme, Christoph Bostedt, John D. Bozek, Henry N. Chapman, Lauge Christensen, Ryan Coffee, Niccola Coppola, Sankar De, Piero Decleva, SaschaW. Epp, Benjamin Erk, Frank Filsinger, Lutz Foucar, Tais Gorkhover, Lars Gumprecht, Andr´eH¨omke, Lotte Holmegaard, Per Johnsson, Jens Kienitz, Thomas Kirspel, Faton Krasniqi, Kai-UweK¨ uhnel, Jochen Maurer, Marc Messerschmidt, Robert Moshammer,NeleM¨ uller, Benedikt Rudek, Evgeny Savelyev, Ilme Schlichting, Carlo Schmidt, Frank Scholz, Sebastian Schorb, Joachim Schulz, J¨orn Seltmann, Mauro Stener, Stephan Stern, Simone Techert, Jan Thøgersen, Sebastian Trippel, Marc Vrakking, Henrik Stapelfeldt, Jochen K¨upper Joachim Ullrich, Artem Rudenko and Daniel Rolles “Imaging Molecular Structure through Femtosecond Photoelectron Diffraction on Spatially Aligned and Oriented Gas-Phase Molecules” Faraday Discussions, 171 (2014) 57-80. 144) Giovanni Barcaro, Luca Sementa, Alessandro Fortunelli and Mauro Stener, “Optical properties of Pt and Ag-Pt nanoclusters from TDDFT calculations: plasmon suppression by Pt poisoning” J. Phys. Chem. C, 118 (2014) 28101−28108. 145) Giovanni Barcaro, Luca Sementa, Alessandro Fortunelli and Mauro Stener, "Comment on “(Au–Ag)144(SR)60 alloy nanomolecules” by C. Kumara and A. Dass, Nanoscale, 2011, 3, 3064” Nanoscale, 7 (2015) 8166 – 8167. 146) D'Alessandro, Maira; Amadei, Andrea; Stener, Mauro; Aschi, Massimiliano, “On the use of Essential Dynamics for the study of microstructures in liquids” J. Comput. Chem. 36 (2015) 399-407. 147) R. Guillemin, P. Decleva, M. Stener, C. Bomme, T. Marin, L. Journel, T. Marchenko, R.K. Kushawaha, K. Jänkälä, N. Trcera, K.P. Bowen, D.W. Lindle, M.N. Piancastelli and M. Simon “Selecting core-hole localization or delocalization in CS2 by photofragmentation dynamics” Nature Communications, 6 (2015) 6166. 148) Balducci, Gabriele; Romeo, Michele; Stener, Mauro; Fronzoni, Giovanna; Cvetko, Dean; Cossaro, Martina Dell’Angela, Gregor Kladnik, Latha Venkataraman, and Alberto Morgante, "Computational Study of Amino Mediated Molecular Interaction Evidenced in N1s NEXAFS: 1,4-Diaminobenzene on Au (111)." J. Phys. Chem. C, 119 (2015) 1988. 149) S. Coriani, M. Stener, P. Decleva, D.M.P. Holland, , A.W. Potts, L. Karlsson “A study of the valence shell electronic structure and photoionisation dynamics of s-triazine” Chem. Phys. 450 (2015) 115 – 124. 150) L. Sementa, G. Barcaro, A. Dass, M. Stener, and A. Fortunelli “Designing Ligand-Enhanced Optical Adsorption of Thiolated Gold NanoClusters” Chem. Comm. 51 (2015) 7935 – 7938. 151) Nimmala, Praneeth; Theivendran, Shevanuja; Barcaro, Giovanni; Sementa, Luca; Kumara, Chanaka; Jupally, Vijay; Aprà, Edoardo; Stener, Mauro; Fortunelli, Alessandro; Dass, Amala "Transformation of Au144(SCH2CH2Ph)60 to Au133(SPh-tBu)52 Nanomolecules: Theoretical and Experimental Study" J. Phys. Chem. Letters, 6 (2015) 2134. 152) Oscar Baseggio, Giovanna Fronzoni and Mauro Stener “A New Time Dependent Density Functional Algorithm for Large Systems and Plasmons in Metal Clusters” J. Chem. Phys., 143 (2015) 024106. 153) Giovanni Barcaro, Luca Sementa, Alessandro Fortunelli, and Mauro Stener “Optical Properties of NanoAlloys” Physical Chemistry Chemical Physics, 17 (2015) 27952 - 27967. 154) Alberto Baiardi, Marco Mendolicchio, Vincenzo Barone, Giovanna Fronzoni, Gustavo Adolfo Cardenas Jimenez, Mauro Stener, Cesare Grazioli, Monica de Simone, Marcello Coreno “Vibrationally resolved NEXAFS at C and N K-edges of pyridine, 2-fluoropyridine and 2,6-difluoropyridine: a combined experimental and theoretical assessment” J. Chem. Phys, 143 (2015) 204102. 155) Dri, Carlo; Fronzoni, Giovanna; Balducci, Gabriele; Furlan, Sara; Stener, Mauro; Feng, Zhijing; Comelli, Giovanni; Castellarin-Cudia, Carla; Cvetko, Dean; Kladnik, Gregor; Verdini, Alberto; Floreano, Luca; Cossaro, Albano "Chemistry of the Methylamine Termination at a Gold Surface: From Auto-Recognition to Condensation." J. Phys. Chem. C, 120 (11) (2016) 6104-6115. 156) Dass, Amala; Jones, Tanya; Rambukwella, Milan; Crasto, David; Gagnon, Kevin; Sementa, Luca; De Vetta, Martina; Baseggio, Oscar; Aprà, Edoardo; Stener, Mauro; Fortunelli, Alessandro “Crystal Structure and Theoretical Analysis of Green Gold Au30(S-tBu)18 Nanomolecules and their Relation to Au30S(S-tBu)18” J. Phys. Chem. C, 120 (11) (2016) 6256-6261. 157) Oscar Baseggio, Martina De Vetta, Giovanna Fronzoni and Mauro Stener, Luca Sementa, Alessandro Fortunelli and Arrigo Calzolari “Photoabsorption of icosahedral noble metal clusters: an efficient TDDFT approach to large scale systems” J. Phys. Chem. C, 2016, 120 (23), 12773–12782. 158) Oscar Baseggio, Martina De Vetta, Giovanna Fronzoni, Mauro Stener and Alessandro Fortunelli. “A new Time Dependent Density Functional Method for molecular plasmonics: formalism, implementation and the Au144(SH)60 case study” Int. J. Quantum Chem., 116 (2016) 1603 – 1611. 159) D.M.P. Holland, D.A. Shaw, M. Stener, P. Decleva and S. Coriani. “A study of the valence shell electronic states of s-triazine by photoabsorption spectroscopy and ab initio calculations” Chem. Phys., 477 (2016) 96–104. 160) Alessandro Fortunelli and Mauro Stener “Optical absorption of (Ag-Au)133(SCH3)52 bimetallic monolayer-protected clusters” Progress in Natural Science: Materials International, 26 (2016) 467 – 476. 161) Baseggio, Oscar; Toffoli, Daniele; Fronzoni, Giovanna; Stener, Mauro; Sementa, Luca; Fortunelli, Alessandro “Extension of the Time Dependent Density Functional complex polarizability algorithm to circular dichroism: implementation and applications to Ag8 and Au38(SC2H4C6H5)24” J. Phys. Chem. C, 120 (2016) 24335 – 24345. 162) H. Sann, C. Schober, A. Mhamdi, F. Trinter, C. Müller, S. K. Semenov, M. Stener, M. Waitz, T. Bauer, R. Wallauer, C. Goihl, J. Titze, F. Afaneh, L. Ph. H. Schmidt, M. Kunitski, H. Schmidt-Böcking, Ph. V. Demekhin, N. A. Cherepkov, M. S. Schöffler, T. Jahnke, and R. Dörner “Delocalization of a Vacancy across Two Neon Atoms Bound by the van der Waals Force” Phys. Rev. Lett. 117 (2016) 263001. 163) Fortunelli, Alessandro; Sementa, Luca; Thanthirige, Viraj; Jones, Tanya; Stener, Mauro; Gagnon, Kevin; Dass, Amala; Ramakrishna, Guda “Au21S(SAdm)15: An Anisotropic Gold Nanomolecule – Optical and Photoluminescence Spectroscopy, and First-Principles Theoretical Analysis” J. Phys. Chem. Lett., 8 (2017) 457 – 462. 164) D. Catone, S. Turchini, G. Contini, T. Prosperi, M. Stener, P. Decleva, and N. Zema “Photoelectron circular dichroism of isopropanolamine” Chem. Phys. 482 (2017) 294 – 302. 165) C. Grazioli, O. Baseggio, M. Stener, G. Fronzoni, M. de Simone, M. Coreno, A Guarnaccio, A. Santagata, M. D'Auria “Study of the electronic structure of short chain oligothiophenes” J. Chem. Phys., 146 (2017) 054303. 166) Rambukwella, Milan; Burrage, Shayna; Neubrander, Marie; Baseggio, Oscar; Aprà, Edoardo; Stener, Mauro; Fortunelli, Alessandro; Dass, Amala “Au38(SPh)24: Au38 Protected with Aromatic Thiolate Ligands” J. Phys. Chem. Lett., 8 (2017) 1530 – 1537. 167) Daniele Toffoli, Matus Stredansky, Zhijing Feng, Gabriele Balducci, Sara Furlan, Mauro Stener, Hande Ustunel, Dean Cvetko, Gregor Kladnik, Alberto Morgante, Alberto Verdini, Carlo Dri, Giovanni Comelli, Giovanna Fronzoni, Albano Cossaro “Electronic properties of the boroxine-gold interface: evidence of ultra-fast charge delocalization.” Chemical Science, 8 (2017) 3789 – 3798 168) Luca Sementa, Giovanni Barcaro, Oscar Baseggio, Martina De Vetta, Amala Dass, Edoardo Aprà, Mauro Stener, Alessandro Fortunelli “Ligand-Enhanced Optical Response of Gold Nanomolecules and its Fragment Projection Analysis: the Case of Au30(SR)18” J. Phys. Chem. C 121 (2017) 10832 – 10842. 169) Jones, Tanya; Sementa, Luca; Stener, Mauro; Gagnon, Kevin; Thanthirige, Viraj; Fortunelli, Alessandro , Ramakrishna, Guda; Dass, Amala; “Au21S(SAdm)15: Crystal Structure, Optical Spectroscopy and First-Principles Theoretical Analysis” J. Phys. Chem. C 121 (2017) 10865 – 10869. 170) Chongqi Yu, Wolfgang Harbich, Luca Sementa, Luca Ghiringhelli, Edoardo Aprà, Mauro Stener, Alessandro Fortunelli, and Harald Brune "Intense fluorescence of Au20" J. Chem. Phys. 147 (2017) 074301 (6 pages) 171) O. Baseggio, D. Toffoli, M. Stener, G. Fronzoni, M. de Simone, C. Grazioli , M. Coreno, A Guarnaccio, A. Santagata, M. D'Auria “S2p core level spectroscopy of short chain oligothiophenes” J. Chem. Phys. 147 (2017) 244301 (13 pages) 172) Theivendran, Shevanuja; Chang, Le; Mukherjee, Aneek; Sementa, Luca: Stener, Mauro; Fortunelli, Alessandro; Dass, Amala “Principles of Optical Spectroscopy of Aromatic Alloy Nanomolecules: Au36-xAgx(SPh-tBu)24” J. Phys. Chem. C 122, (2018) 4524-4531. 173) Naga Arjun Sakthivel, Mauro Stener, Luca Sementa, Alessandro Fortunelli, Ramakrishna Guda, Amala Dass “Au279(SR)84: The Smallest Gold Thiolate Nanocrystal that is Metallic and the Birth of Plasmon.” J. Phys. Chem. Lett., 9 (2018) 1295−1300. 174) Milan Rambukwella, Le Chang, Anish Ravishanker, Alessandro Fortunelli, Mauro Stener, Amala Dass “Au36(SePh)24 Nanomolecules: Synthesis, Optical Spectroscopy and Theoretical Analysis” Phys. Chem. Chem. Phys., 20 (2018) 13255. 175) Shota Tsuru, Takashi Fujikawa, Mauro Stener, Piero Decleva and Akira Yagishita “Theoretical study of ultrafast x-ray photoelectron diffraction from molecules undergoing photodissociation” J. Chem. Phys, 148 (2018) 124101. 176) Le Chang, Oscar Baseggio, Luca Sementa, Daojian Cheng, Giovanna Fronzoni, Daniele Toffoli, Edoardo Aprà, Mauro Stener and Alessandro Fortunelli “Individual Component Map of Rotatory Strength and Rotatory Strength Density plots as analysis tools of circular dicroism spectra of complex systems” Journal of Chemical Theory and Computation 14 (2018) 3703. 177) Oscar Baseggio, Martina De Vetta, Giovanna Fronzoni, Daniele Toffoli, Mauro Stener, Luca Sementa and Alessandro Fortunelli “Time-Dependent Density-Functional Study of the Photoabsorption Spectrum of [Au25(SC2H4C6H5)18] anion: validation of the computational protocol” Int. J. Quantum Chem. 118 (2018) e25769, DOI: 10.1002/qua.25769 178) J. Jesús Pelayo, Israel Valencia, A. Patricio García, Le Chang, Marta López, Daniele Toffoli, Mauro Stener, Alessandro Fortunelli and Ignacio L. Garzón “Chirality in bare and ligand-protected metal nanoclusters” Advances in Physics X, 3 (2018) 1509727. 179) "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" Toffoli, Daniele; Guarnaccio, Ambra; Grazioli, Cesare; Zhang, Teng; Johansson, Fredrik; de Simone, Monica; Coreno, Marcello; Santagata, Antonio; D'Auria, Maurizio; Puglia, Carla; Bernes, Elisa; Stener, Mauro; Fronzoni, Giovanna J. Phys. Chem. A, 122 (2018) 8745. 180) Shinichirou Minemoto , Hiroyuki Shimada , Kazma Komatsu, Wataru Komatsubara,Takuya Majima , Soichiro Miyake, Tomoya Mizuno, Shigeki Owada, Hirofumi Sakai, Tadashi Togashi, Makina Yabashi, Piero Decleva, Mauro Stener, Shota Tsuru and Akira Yagishita “Time-resolved photoelectron angular distributions from nonadiabatically aligned CO2 molecules with SX-FEL at SACLA” J. Phys. Commun. 2 (2018) 115015 181) Tiziano Dainese, Mikhail Agrachev, Sabrina Antonello, Denis Badocco, David M. Black, Alessandro Fortunelli, José A. Gascón, Mauro Stener, Alfonso Venzo, Robert L. Whetten and Flavio Maran “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” Chemical Science, 9 (2018) 8796-8805. 182) A. Fortunelli and M. Stener “Optical Properties of Metal Nanoclusters - Theory” Encyclopedia of Interfacial Chemistry, 2018, 534–545 183) Daniele Toffoli, Oscar Baseggio, Giovanna Fronzoni, Mauro Stener, Alessandro Fortunelli and Luca Sementa “Pd doping, conformational, and charge effects on the dichroic response of a monolayer protected Au38(SR)24 nanocluster” Phys.Chem.Chem.Phys.,2019,21, 3585—3596 DOI: 10.1039/c8cp04107e 184) Hironobu Fukuzawa, Syuhei Yamada, Yuta Sakakibara, TetsuyaTachibana, Yuta Ito, Tsukasa Takanashi, Toshiyuki Nishiyama, Tsukasa Sakai, Kiyonobu Nagaya, Norio Saito, Masaki Oura, Mauro Stener, Piero Decleva, and Kiyoshi Ueda. "Probing gaseous molecular structure by molecular-frame photoelectron angular distributions". J. Chem. Phys., 151 (2019) 104302. doi: 10.1063/1.5115801 185) Marco Mendolicchio, Alberto Baiardi, Giovanna Fronzoni, Mauro Stener, Cesare Grazioli, Monica de Simone, and Vincenzo Barone. "Theory meets experiment for unravelling the C1s X-ray photoelectron spectra of pyridine, 2-fluoropyridine, and 2,6-difluoropyridine". J. Chem. Phys., 151 (2019) 124105 doi: 10.1063/1.5122310 186) Sofia Olobardi, Lorena Vega, Alessandro Fortunelli,Mauro Stener Francesc Viñes, and Konstantin M. Neyman “Optical properties and chemical ordering of Ag-Pt nanoalloys: a computational study” J. Phys. Chem. C, 123 (2019) 25482−25491. DOI: 10.1021/acs.jpcc.9b07382 187) Naga Arjun Sakthivel, Mauro Stener, Luca Sementa, Marco Medves, Guda Ramakrishna, Alessandro Fortunelli, Allen G. Oliver and Amala Dass “Crystal Structure of Au36-xAgx(SPh-tBu)24 Nanoalloy and the Role of Ag Doping in Excited State Coupling” J. Phys. Chem. C, 123 (2019) 29484-29494. DOI: 10.1021/acs.jpcc.9b09060 188) Marco Medves, Luca Sementa, Daniele Toffoli, Giovanna Fronzoni, Alessandro Fortunelli*, and Mauro Stener* “An Efficient Hybrid Scheme for Time Dependent Density Functional Theory” J. Chem. Phys., 152 (2020) 184102 (1-10). DOI: 10.1063/5.0005954 189) E. Bernes, G. Fronzoni, M. Stener, A. Guarnaccio, T. Zhang, C. Grazioli, F. Johansson, M. Coreno, M. de Simone, C. Puglia, D. Toffoli* “2p and P 2p Core Level Spectroscopy of PPT Ambipolar Material and Its Building Block Moieties” J. Phys. Chem. C, 124 (2020) 14510−14520. https://dx.doi.org/10.1021/acs.jpcc.0c03973 190) Krishnadas, Kumaranchira; Sementa, Luca; Medves, Marco; Fortunelli, Alessandro; Stener, Mauro*; Fürstenberg, Alexandre; Longhi, Giovanna; Burgi, Thomas* “Chiral functionalization of an atomically precise noble metal cluster: Insights into the origin of chirality and photoluminescence" ACS Nano 14 (2020) 9687–9700 191) Naga Arjun Sakthivel, Masoud Shabaninezhad, Luca Sementa, Bokwon Yoon, Mauro Stener, Robert L. Whetten, Guda Ramakrishna, Alessandro Fortunelli, Uzi Landman and Amala Dass “The Missing Link: Au191(SPh-tBu)66 Janus Nanoparticle with Molecular and Bulk-metal-like Properties” J. Am. Chem. Soc. 142 (2020) 15799–15814 192) Luca Sementa, Marta Monti, Daniele Toffoli, Alvaro Posada-Amarillas, Mauro Stener, Alessandro Fortunelli “Theoretical Investigation of Photo-Induced Processes in a Subnanometer Oxide-Supported Metal Catalyst” J. Phys. Chem. C 125 (2021) 2022−2032. 193) Frank de Groot, Hebatalla Elnaggar, Federica Frati, Ru-pan Wang, Mario Delgado, Michel van Veenendaal , Javier Fernandez-Rodriguez, Maurits Haverkort, Robert Green, Gerrit van der Laan, Yaroslav Kvashnin, Atsushi Hariki, Hidekazu Ikeno, Harry Ramanantoanina, Claude Daul, Bernard Delley, Michael Odelius, Marcus Lundberg, Oliver Kuhn, Sergey Bokarev, Eric Shirley, John Vinson, Keith Gilmore, Mauro Stener, Giovanna Fronzoni, Piero Decleva, Peter Kruger, Marius Retegan,Yves Joly, Christian Vorwerk, Claudia Draxl, John Rehr, Arata Tanaka “2p x-ray absorption spectroscopy of 3d transition metal systems” Journal of Electron Spectroscopy and Related Phenomena 249 (2021) 147061 194) Daniele Toffoli, Andrea Russi, Giovanna Fronzoni, Emanuele Coccia, Mauro Stener, Luca Sementa and Alessandro Fortunelli “Circularly Polarized Plasmons in Chiral Gold Nanowires via Quantum Mechanical Design” J. Phys. Chem. Lett. 2021, 12, 5829−5835 195) Hao Yang, Fabio Ribeiro Negreiros, Qintao Sun, Miao Xie, Luca Sementa, Mauro Stener, Yifan Ye, Alessandro Fortunelli, William A. Goddard III, Tao Cheng “Predictions of Chemical Shifts for Reactive Intermediates in CO2 Reduction under operando Conditions” ACS Appl. Mater. Interfaces 13 (2021) 31554−31560. 196) Nicola Danielis, Lorena Vega, Giovanna Fronzoni, Mauro Stener, Albert Bruix and Konstantin Neyman “AgPd, AuPd and AuPt nanoalloys with Ag- or Au-rich compositions: Modeling the interplay between chemical ordering and optical properties” J. Phys. Chem. C, 125 (2021) 17372 – 17384. 197) Marco Medves, Luca Sementa, Daniele Toffoli, Giovanna Fronzoni, Kumaranchira Ramankutty Krishnadas, Flavio Maran, Thomas Bürgi, Alessandro Fortunelli, and Mauro Stener “Predictive optical photoabsorption of [Ag24Au(DMBT)18]- via efficient TDDFT simulations” J. Chem. Phys. 155 (2021) 084103. 198) P. Grobas-Illobre, M. Marsili, S. Corni, M. Stener, D. Toffoli and E. Coccia “Time-resolved excited-state analysis of molecular electron dynamics by TDDFT and Bethe-Salpeter formalisms” J. Chem. Theo. Comput. 17 (2021) 6314-6329. 199) D. Toffoli, C. Grazioli, M. Monti, M. Stener, R. Totani, R.Richter, L. Schio, G. Fronzoni*, A. Cossaro* Revealing the electronic properties of the B-B bond: the bis-catecholato diboron molecule Phys. Chem. Chem. Phys. 23 (2021) 23517-23525. 200) Luca Sementa, Mauro Stener , and Alessandro Fortunelli “Optical Activity of Metal Nanoclusters Deposited on Regular and Doped Oxide Supports from First-Principles Simulations” Molecules 26 (2021) 6961 DOI: 10.3390/molecules26226961 201) Daniele Toffoli, Marco Medves, Giovanna Fronzoni, Emanuele Coccia, Mauro Stener, Luca Sementa, Alessandro Fortunelli “Plsmonic Circular Dichroism in chiral metal nanowire dimers” Molecules 27 (2022) 93. 202) D. Catone, N. Zema, T. Prosperi, M. Stener, P. Decleva, P. Nitti and S. Turchini “PECD study of a single conformer molecule: a critical comparison of experiment and theory” Phys. Chem. Chem. Phys. 24 (2022) 4626 – 4634. 203) Decleva, P.; Stener, M.; Toffoli, D. “Continuum ElectronicStates: The Tiresia Code.” Molecules 27 (2022) 2026. https://doi.org/10.3390/molecules27062026 204) Toffoli, D.; Bernes, E.; Cossaro, A.; Balducci, G.; Stener, M.; Mauri, S.; Fronzoni, G. “Computational NEXAFS Characterization of Molecular Model Systems for 2D Boroxine Frameworks” Nanomaterials 12 (2022), 1610. https://doi.org/10.3390/nano12091610 205) M. Medves, D. Toffoli, M. Stener, L. Sementa, A. Fortunelli “Coupling between Plasmonic and Molecular Excitations: TDDFT Investigation of an Ag-Nanorod/BODIPY-Dye Interaction” J. Phys. Chem. A, 126 (2022) 5890. https://doi.org/10.1021/acs.jpca.2c04168 206) M. Medves, G. Fronzoni, M. Stener “Optimization of Density Fitting Auxiliary Slater Type Basis Functions for Time Dependent Density Functional Theory” J. Comput. Chem. 43 (2022) 1923. DOI: https://doi.org/10.1002/jcc.26992 207) M. Monti, M. Stener, M. Aschi “A computational approach for modelling Electronic Circular Dichroism of solvated chromophores” J. Comput. Chem. 43 (2022) 2023-2036. doi: https://doi.org/10.1002/jcc.27001 208) D. Toffoli, M. Quarin, G. Fronzoni, M. Stener “Accurate vertical excitation energies of BODIPY/Aza-BODIPY derivatives from excited-state mean-field calculations” J. Phys. Chem. A 126 (2022) 7137-7146 https://doi.org/10.1021/acs.jpca.2c04473 209) Valeria Lanzilotto, Daniele Toffoli, Elisa Bernes, Mauro Stener, Elisa Viola, Albano Cossaro, Roberto Costantini, Cesare Grazioli, Roberta Totani, Giovanna Fronzoni “Probing Intermolecular H-Bonding Interactions in Cyanuric Acid Networks: Quenching of the N K-Edge Sigma Resonances” J. Phys. Chem. A 126 (2022) 6870-6881 https://doi.org/10.1021/acs.jpca.2c04517 210) Marta Monti, Mauro Stener and Emanuele Coccia, “Electronic circular dichroism from real-time propagation in state space” J. Chem. Phys. 158 (2023) 084102. 211) Monti, Marta; Brancolini, Giorgia; Coccia, Emanuele; Toffoli, Daniele; Fortunelli, Alessandro; Corni, Stefano; Aschi, Massimiliano; Stener, Mauro "The Conformational Dynamics of the ligands determines the Electronic Circular Dichroism of the Chiral Au38(SC2H4Ph)24 Cluster" J. Phys. Chem. Lett. 14 (2023) 1941. 212) M. Monti, M. F. Matus, S. Malola, A. Fortunelli, M. Aschi, M. Stener and H. Häkkinen “What Contributes to the Measured Chiral Optical Response of the Glutathione-Protected Au25 Nanocluster?” ACS Nano, 17 (2023) 11481 – 11491. 213) M. Monti, E. Scarel, A. Hassanali, M. Stener and S. Marchesan “Diverging conformations guide dipeptide self-assembly into crystals or hydrogels” Chem. Commun., 59 (2023) 10948-10951. https://doi.org/10.1039/D3CC02682E 214) Nicola Domenis, Pablo Grobas Illorbe, Margherita Marsili, Mauro Stener, Daniele Toffoli, Emanuele Coccia “ Time evolution of plasmonic features in pentagonal Ag clusters” Molecules 28 (2023) 5671 https://doi.org/10.3390/molecules28155671 215) D'Antoni, Pierpaolo; Medves, Marco; Toffoli, Daniele; Fortunelli, Alessandro; Stener, Mauro; Visscher, Lucas "A Resolution of Identity Technique to Speedup TDDFT with Hybrid Functionals: Implementation and Application to the Magic Cluster Series Au 8n+4(SC6H5)4n+8 (n = 3-6)" J. Phys. Chem. A 127 (2023) 9244-9257. 216) Mattoso, Samuel ; Brumas, Véronique; Evangelisti, Stefano; Fronzoni, Giovanna; Leininger, Thierry; Stener, Mauro “The Electronic Structure of Pentagonal Carbon Nanocones: an ab-initio Study” J. Phys. Chem. A 127 (2023) 9723-9732. 217) Zerbato, Elena; Farris, Riccardo; Fronzoni, Giovanna; Neyman, Konstantin; Stener, Mauro; Bruix, Albert “Effects of Oxygen Adsorption on the Optical Properties of Ag Nanoparticles” J. Phys. Chem. A 127 (2023) 10412-10424. 218) D. Toffoli, S. Coriani, M. Stener and P. Decleva “Tiresia: a code for molecular electronic continuum states and photoionization” Computer Physics Communications 297 (2024) 109038 219) Giulia Dall’Osto, Margherita Marsili*, Mirko Vanzan, Daniele Toffoli, Mauro Stener, Stefano Corni, and Emanuele Coccia* Peeking into the Femtosecond Hot-Carrier Dynamics Reveals Unexpected Mechanisms in Plasmonic Photocatalysis JACS 146 (2024) 2208. 220) Pierpaolo D’Antoni, Daniele Toffoli, Giovanna Fronzoni, Mauro Stener, Luca Sementa e Alessandro Fortunelli. “Dichroism of Plasmonic Chiral Nanoalloys by Rational Design” J. Comput. Chem., 45 (2024) 1657 – 1666. 221) Laura Palombi, Marta Monti, Erica Scarel, Valerio Morlacci, Mauro Stener and Massimiliano Aschi “Unrevealing the nitrogen elusive chirality of 3-sulfanyl and 3-sulfinyl N-tosyl isoindolinones by ECD spectra: an experimental and theoretical investigation” Chemistry, a European Journal, 30 (2024) e202400232. 222) Pierpaolo D’Antoni, Luca Sementa, Sara Bonacchi, Flavio Maran, Alessandro Fortunelli, and Mauro Stener “Combined Experimental and Computational Study of the Photoabsorption of the Monodoped and Nondoped Nanoclusters Au24Pt(SR)18, Ag24Pt(SR)18, and Ag25(SR)18” PCCP, Phys. Chem. Chem. Phys., 26 (2024) 17569 – 17576. https://doi.org/10.1039/D4CP00789A 223) Daniele Toffoli, Elia Turco, Matus Stredansky, Roberto Costantini, Martina Dell'Angela, Luca Floreano, Andrea Goldoni, Alberto Morgante, Gregor Kladnik, Dean Cvetko, Dimas G. de Oteyza, Luciano Colazzo, Mohammed S. G. Mohammed, Alessandro Sala, Giovanni Comelli, Cristina Africh, Giovanna Fronzoni, Gabriele Balducci, Mauro Stener, Hande Ustunel, Albano Cossaro “Oxygen-Promoted on-Surface Synthesis of Polyboroxine Molecules” Chemistry, a European Journal, 30 (2024) e202401565 (1 of 6) 224) Nada Khalfaoui-Hassani, Mary Tabut, Ndeye Haby Awe, Christophe Desmarets, Daniele Toffoli, Mauro Stener, Nicolas Goubet, Monica Calatayud and Caroline Salzemann "The intriguing role of L-cysteine on the modulation of chiroplasmonic properties of chiral gold nano-arrows" Small, submitted on 07.06.2024, revision submitted on 20.09.2024, rejected on 02.10.2024, submitted to nanoscale on 07.10.2024. 225) L. Biancorosso,1 P. D’Antoni,1 S. Corni,2, 3 M. Stener,1 and E. Coccia “Time-dependent quantum/continuum modelling of plasmon-enhanced electronic circular dichroism” J. Chem. Phys., 161 (2024) 214104. doi: 10.1063/5.0235531 226) Toffoli, Daniele; Lentini Campallegio, Claudio; Pistillo, Simone; Micheloni, Simone; Schio, Luca; Tormen, Massimo; Floreano, Luca; Costantini, Roberto; Dell'Angela, Martina; Morgante, Alberto; Fronzoni, Giovanna; Stener, Mauro; Cossaro, Albano "Electronic structure and charge dynamics at the tri-pyrene boroxine-gold interface" J. Phys. Chem. C, submitted on 09.10.2024 for the special virtual issue Francesc Illas and Gianfranco Pacchioni Festschrift, revised version submitted on 16.12.2024.