Works by Fortunelli, Alessandro

Results: 50

Dramatic Increase in the Oxygen Reduction Reaction for Platinum Cathodes from Tuning the Solvent Dielectric Constant.

Published in:

Angewandte Chemie, 2014, v. 126, n. 26, p. 6787, doi. 10.1002/ange.201403264

By:

Fortunelli, Alessandro;
Goddard, William A.;
Sha, Yao;
Yu, Ted H.;
Sementa, Luca;
Barcaro, Giovanni;
Andreussi, Oliviero

Publication type:

Article

Vertical Heterostructures between Transition‐Metal Dichalcogenides—A Theoretical Analysis of the NbS2/WSe2 Junction.

Published in:

Advanced Electronic Materials, 2022, v. 8, n. 9, p. 1, doi. 10.1002/aelm.202200020

By:

Golsanamlou, Zahra;
Kumari, Poonam;
Sementa, Luca;
Cusati, Teresa;
Iannaccone, Giuseppe;
Fortunelli, Alessandro

Publication type:

Article

High‐Performance 2D p‐Type Transistors Based on GaSe Layers: An Ab Initio Study.

Published in:

Advanced Electronic Materials, 2017, v. 3, n. 2, p. 1, doi. 10.1002/aelm.201600399

By:

Kuc, Agnieszka;
Cusati, Teresa;
Dib, Elias;
Oliveira, Augusto F.;
Fortunelli, Alessandro;
Iannaccone, Giuseppe;
Heine, Thomas;
Fiori, Gianluca

Publication type:

Article

Effect of CO and H adsorption on the compositional structure of binary nanoalloys via DFT modeling.

Published in:

European Physical Journal D (EPJ D), 2013, v. 67, n. 8, p. 1, doi. 10.1140/epjd/e2013-40257-4

By:

West, Paul;
Johnston, Roy;
Barcaro, Giovanni;
Fortunelli, Alessandro

Publication type:

Article

Valence-space-only calculations on molecules: polarization effects.

Published in:

Molecular Physics, 1992, v. 75, n. 5, p. 1191, doi. 10.1080/00268979200100911

By:

Fortunelli, Alessandro;
Salvetti, Oriano

Publication type:

Article

A valence-space-only approach to the calculation of the electronic structure of many electron systems.

Published in:

Molecular Physics, 1986, v. 57, n. 6, p. 1305, doi. 10.1080/00268978600100931

By:

Colle, Renato;
Fortunelli, Alessandro;
Salvetti, Oriano

Publication type:

Article

A simplified representation of the potential produced by Gaussian charge distributions.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 36, doi. 10.1002/jcc.540120105

By:

Fortunelli, Alessandro;
Salvetti, Oriano

Publication type:

Article

Investigation of size effects on the physical properties of one-dimensional Ising models in nanosystems.

Published in:

Molecular Physics, 2011, v. 109, n. 3, p. 385, doi. 10.1080/00268976.2010.524172

By:

Taherkhani, Farid;
Daryaei, Ebrahim;
Parsafar, Gholamabbas;
Fortunelli, Alessandro

Publication type:

Article

Adsorption-Induced Restructuring and Early Stages of Carbon-Nanotube Growth on Ni Nanoparticles.

Published in:

Chemistry - A European Journal, 2013, v. 19, n. 1, p. 406, doi. 10.1002/chem.201201331

By:

Wang, Yuexia;
Barcaro, Giovanni;
Negreiros, Fabio R.;
Visart de Bocarmé, Thierry;
Moors, Mathieu;
Kruse, Norbert;
Hou, Marc;
Fortunelli, Alessandro

Publication type:

Article

Theoretical Analysis of a 2D Metallic/Semiconducting Transition‐Metal Dichalcogenide NbS2//WSe2 Hybrid Interface.

Published in:

2021

By:

Golsanamlou, Zahra;
Sementa, Luca;
Cusati, Teresa;
Iannaccone, Giuseppe;
Fortunelli, Alessandro

Publication type:

Correction Notice

Theoretical Analysis of a 2D Metallic/Semiconducting Transition‐Metal Dichalcogenide NbS2//WSe2 Hybrid Interface.

Published in:

Advanced Theory & Simulations, 2020, v. 3, n. 12, p. 1, doi. 10.1002/adts.202000164

By:

Golsanamlou, Zahra;
Sementa, Luca;
Cusati, Teresa;
Iannaccone, Giuseppe;
Fortunelli, Alessandro

Publication type:

Article

Composition-dependent melting behaviour of Na x K 55–x core–shell nanoalloys.

Published in:

Molecular Physics, 2014, v. 112, n. 22, p. 2933, doi. 10.1080/00268976.2014.919039

By:

Asgari, Mehdi;
Behnejad, Hassan;
Fortunelli, Alessandro

Publication type:

Article

Structural and electronic properties of small platinum metallorganic complexes.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 3/4, p. 317, doi. 10.1007/s00214-009-0551-y

By:

Barcaro, Giovanni;
Fortunelli, Alessandro

Publication type:

Article

A comparison between the absorption properties of the regular and F s -defected MgO (100) surface.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 4, p. 807, doi. 10.1007/s00214-007-0324-4

By:

Barcaro, Giovanni;
Causà, Mauro;
Fortunelli, Alessandro

Publication type:

Article

Unfolding the structural stability of nanoalloys via symmetry-constrained genetic algorithm and neural network potential.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00807-6

By:

Han, Shuang;
Barcaro, Giovanni;
Fortunelli, Alessandro;
Lysgaard, Steen;
Vegge, Tejs;
Hansen, Heine Anton

Publication type:

Article

Computational Approaches to the Chemical Conversion of Carbon Dioxide.

Published in:

ChemSusChem, 2013, v. 6, n. 6, p. 944, doi. 10.1002/cssc.201200872

By:

Cheng, Daojian;
Negreiros, Fabio R.;
Aprà, Edoardo;
Fortunelli, Alessandro

Publication type:

Article

Structure of Ag Clusters Grown on Fs-Defect Sites of an MgO(1 0 0) Surface.

Published in:

Chemistry - A European Journal, 2007, v. 13, n. 22, p. 6408, doi. 10.1002/chem.200601796

By:

Barcaro, Giovanni;
Aprà, Edoardo;
Fortunelli, Alessandro

Publication type:

Article

Atomistic Modeling of Spinel Oxide Particle Shapes and Reshaping under OER Conditions.

Published in:

Physchem, 2024, v. 4, n. 1, p. 43, doi. 10.3390/physchem4010004

By:

Avcı, Öyküm N.;
Sementa, Luca;
Fortunelli, Alessandro

Publication type:

Article

Ultralow Specific Contact Resistivity in Metal–Graphene Junctions via Contact Engineering.

Published in:

Advanced Materials Interfaces, 2019, v. 6, n. 1, p. N.PAG, doi. 10.1002/admi.201801285

By:

Passi, Vikram;
Gahoi, Amit;
Marin, Enrique G.;
Cusati, Teresa;
Fortunelli, Alessandro;
Iannaccone, Giuseppe;
Fiori, Gianluca;
Lemme, Max C.

Publication type:

Article

Growth-Induced Strain in Chemical Vapor Deposited Monolayer MoS2: Experimental and Theoretical Investigation.

Published in:

Advanced Materials Interfaces, 2017, v. 4, n. 17, p. n/a, doi. 10.1002/admi.201700031

By:

Kataria, Satender;
Wagner, Stefan;
Cusati, Teresa;
Fortunelli, Alessandro;
Iannaccone, Giuseppe;
Pandey, Himadri;
Fiori, Gianluca;
Lemme, Max C.

Publication type:

Article

Time‐dependent density‐functional study of the photoabsorption spectrum of Au25(SC2H4C6H5)18 anion: Validation of the computational protocol.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 22, p. N.PAG, doi. 10.1002/qua.25769

By:

Baseggio, Oscar;
De Vetta, Martina;
Fronzoni, Giovanna;
Toffoli, Daniele;
Stener, Mauro;
Sementa, Luca;
Fortunelli, Alessandro

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 21, p. 1603, doi. 10.1002/qua.25175

By:

Baseggio, Oscar;
De Vetta, Martina;
Fronzoni, Giovanna;
Stener, Mauro;
Fortunelli, Alessandro

Publication type:

Article

Plasmonic Circular Dichroism in Chiral Gold Nanowire Dimers.

Published in:

Molecules, 2022, v. 27, n. 1, p. 93, doi. 10.3390/molecules27010093

By:

Toffoli, Daniele;
Medves, Marco;
Fronzoni, Giovanna;
Coccia, Emanuele;
Stener, Mauro;
Sementa, Luca;
Fortunelli, Alessandro

Publication type:

Article

Optical Activity of Metal Nanoclusters Deposited on Regular and Doped Oxide Supports from First-Principles Simulations.

Published in:

Molecules, 2021, v. 26, n. 22, p. 6961, doi. 10.3390/molecules26226961

By:

Sementa, Luca;
Stener, Mauro;
Fortunelli, Alessandro

Publication type:

Article

A mixed basis set of Slater and Gaussian functions. Integrals with modified Gaussian functions.

Published in:

International Journal of Quantum Chemistry, 1987, v. 31, n. 6, p. 893, doi. 10.1002/qua.560310605

By:

Colle, Renato;
Fortunelli, Alessandro;
Salvetti, Oriano

Publication type:

Article

A mixed basis set of slater and gaussian functions for molecular calculations.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 6, p. 1825, doi. 10.1002/qua.560290614

By:

Colle, Renato;
Fortunelli, Alessandro;
Salvetti, Oriano

Publication type:

Article

Does enhanced oxygen activation always facilitate CO oxidation on gold clusters?

Published in:

Journal of Computational Chemistry, 2015, v. 36, n. 29, p. 2177, doi. 10.1002/jcc.24194

By:

Mondal, Krishnakanta;
Banerjee, Arup;
Fortunelli, Alessandro;
Ghanty, Tapan K.

Publication type:

Article

Bimetallic Ag‐Pt Sub‐nanometer Supported Clusters as Highly Efficient and Robust Oxidation Catalysts.

Published in:

Angewandte Chemie, 2018, v. 130, n. 5, p. 1223, doi. 10.1002/ange.201709784

By:

Negreiros, Fabio R.;
Barcaro, Giovanni;
Sementa, Luca;
Fortunelli, Alessandro;
Halder, Avik;
Yin, Chunrong;
Tyo, Eric C.;
Pellin, Michael J.;
Vajda, Stefan;
Singh, Akansha;
Sen, Prasenjit;
Bartling, Stephan;
Meiwes‐Broer, Karl‐Heinz;
Seifert, Sönke;
Nigam, Sandeep;
Majumder, Chiranjib;
Fukui, Nobuyuki;
Yasumatsu, Hisato

Publication type:

Article

Spin coupling and magnetic field effects on the finite-size free energy and its non-extensivity for 1-D Ising model with nearest and next-nearest neighbor interactions in nanosystem.

Published in:

Phase Transitions, 2012, v. 85, n. 7, p. 577, doi. 10.1080/01411594.2011.629364

By:

Taherkhani, Farid;
Abroshan, Hadi;
Akbarzadeh, Hamed;
Fortunelli, Alessandro

Publication type:

Article

Investigation of magnetic field effect on surface and finite-site free energy in one-dimensional Ising model of nanosystems.

Published in:

Phase Transitions, 2011, v. 84, n. 7, p. 613, doi. 10.1080/01411594.2010.548755

By:

Taherkhani, Farid;
Abroshan, Hadi;
Akbarzadeh, Hamed;
Parsafar, Gholamabbas;
Fortunelli, Alessandro

Publication type:

Article

On the existence of an analytic solution to the 1-D Ising model with nearest and next-nearest neighbor interactions in the presence of a magnetic field.

Published in:

Phase Transitions, 2011, v. 84, n. 1, p. 77, doi. 10.1080/01411594.2010.514803

By:

Taherkhani, Farid;
Daryaei, Ebrahim;
Abroshan, Hadi;
Akbarzadeh, Hamed;
Parsafar, Gholamabbas;
Fortunelli, Alessandro

Publication type:

Article

Phonon-assisted carrier transport through a lattice-mismatched interface.

Published in:

NPG Asia Materials, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1038/s41427-019-0113-2

By:

Yoon, Hyong Seo;
Oh, Juyeong;
Park, Jae Young;
Kang, JeongSeob;
Kwon, Junyoung;
Cusati, Teresa;
Fiori, Gianluca;
Iannaccone, Giuseppe;
Fortunelli, Alessandro;
Ozcelik, V. Ongun;
Lee, Gwan-Hyoung;
Low, Tony;
Jun, Seong Chan

Publication type:

Article

Preparation, characterisation and structure of Ti and Al ultrathin oxide films on metals.

Published in:

International Reviews in Physical Chemistry, 2009, v. 28, n. 4, p. 517, doi. 10.1080/01442350903172453

By:

Qi-Hui Wu;
Fortunelli, Alessandro;
Granozzi, Gaetano

Publication type:

Article

An analysis of the integrand occurring in correlation energy functionals.

Published in:

International Journal of Quantum Chemistry, 1995, v. 55, n. 6, p. 493, doi. 10.1002/qua.560550608

By:

Fortunelli, Alessandro;
Salvetti, Oriano

Publication type:

Article

An analysis of the integrand occurring in correlation energy functionals.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 705, doi. 10.1002/qua.560520404

By:

Fortunelli, Alessandro;
Salvetti, Oriano

Publication type:

Article

Ab initio calculations of isotropic hyperfine coupling constants in β-ketoenolyl radicals.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 1, p. 97, doi. 10.1002/qua.560520110

By:

Fortunelli, Alessandro

Publication type:

Article

Recurrence relations for the evaluation of electron repulsion integrals over spherical Gaussian functions.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. 4, p. 257, doi. 10.1002/qua.560480407

By:

Fortunelli, Alessandro;
Salvetti, Oriano

Publication type:

Article

A numerical integration scheme for the evaluation of correlation energy functionals.

Published in:

International Journal of Quantum Chemistry, 1993, v. 47, n. 2, p. 135, doi. 10.1002/qua.560470205

By:

Fortunelli, Alessandro;
Salvetti, Oriano

Publication type:

Article

Algebraic formulae of matrix elements between valence-bond determinants for periodic systems: The one-band linear case.

Published in:

International Journal of Quantum Chemistry, 1992, v. 43, n. 2, p. 281, doi. 10.1002/qua.560430210

By:

Fortunelli, Alessandro

Publication type:

Article

Dichroism of plasmonic chiral nanoalloys by rational design.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 19, p. 1657, doi. 10.1002/jcc.27359

By:

D'Antoni, Pierpaolo;
Toffoli, Daniele;
Fronzoni, Giovanna;
Stener, Mauro;
Sementa, Luca;
Fortunelli, Alessandro

Publication type:

Article

Substitutional p‐Type Doping in NbS2–MoS2 Lateral Heterostructures Grown by MOCVD.

Published in:

Advanced Materials, 2023, v. 35, n. 14, p. 1, doi. 10.1002/adma.202209371

By:

Wang, Zhenyu;
Tripathi, Mukesh;
Golsanamlou, Zahra;
Kumari, Poonam;
Lovarelli, Giuseppe;
Mazziotti, Fabrizio;
Logoteta, Demetrio;
Fiori, Gianluca;
Sementa, Luca;
Marega, Guilherme Migliato;
Ji, Hyun Goo;
Zhao, Yanfei;
Radenovic, Aleksandra;
Iannaccone, Giuseppe;
Fortunelli, Alessandro;
Kis, Andras

Publication type:

Article

Substitutional p‐Type Doping in NbS2–MoS2 Lateral Heterostructures Grown by MOCVD.

Published in:

Advanced Materials, 2023, v. 35, n. 14, p. 1, doi. 10.1002/adma.202209371

By:

Wang, Zhenyu;
Tripathi, Mukesh;
Golsanamlou, Zahra;
Kumari, Poonam;
Lovarelli, Giuseppe;
Mazziotti, Fabrizio;
Logoteta, Demetrio;
Fiori, Gianluca;
Sementa, Luca;
Marega, Guilherme Migliato;
Ji, Hyun Goo;
Zhao, Yanfei;
Radenovic, Aleksandra;
Iannaccone, Giuseppe;
Fortunelli, Alessandro;
Kis, Andras

Publication type:

Article

Bimetallic Ag‐Pt Sub‐nanometer Supported Clusters as Highly Efficient and Robust Oxidation Catalysts.

Published in:

Angewandte Chemie International Edition, 2018, v. 57, n. 5, p. 1209, doi. 10.1002/anie.201709784

By:

Negreiros, Fabio R.;
Barcaro, Giovanni;
Sementa, Luca;
Fortunelli, Alessandro;
Halder, Avik;
Yin, Chunrong;
Tyo, Eric C.;
Pellin, Michael J.;
Vajda, Stefan;
Singh, Akansha;
Sen, Prasenjit;
Bartling, Stephan;
Meiwes‐Broer, Karl‐Heinz;
Seifert, Sönke;
Nigam, Sandeep;
Majumder, Chiranjib;
Fukui, Nobuyuki;
Yasumatsu, Hisato

Publication type:

Article

Dynamical Performance of Graphene Aerogel with Ductile and Brittle Characteristics.

Published in:

Advanced Functional Materials, 2024, v. 34, n. 29, p. 1, doi. 10.1002/adfm.202401473

By:

Xiao, Kailu;
Zhang, Wei;
Zhu, Mingquan;
Yin, Qiuyun;
Fortunelli, Alessandro;
Goddard, William A.;
Wu, Xianqian

Publication type:

Article

First‐Principles Design of Ohmic FET Devices from 2D Transition Metal Dichalcogenides.

Published in:

Advanced Functional Materials, 2024, v. 34, n. 13, p. 1, doi. 10.1002/adfm.202310077

By:

Golsanamlou, Zahra;
Fortunelli, Alessandro;
Sementa, Luca

Publication type:

Article

Erratum: Separability between valence and conduction bands in transition metal clusters.

Published in:

International Journal of Quantum Chemistry, 2005, v. 101, n. 2, p. 230, doi. 10.1002/qua.20355

By:

Aprà, Edoardo;
Carter, Emily A.;
Fortunelli, Alessandro

Publication type:

Article

Separability between valence and conduction bands in transition metal clusters.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 3, p. 277, doi. 10.1002/qua.20192

By:

Aprà, Edoardo;
Carter, Emily A.;
Fortunelli, Alessandro

Publication type:

Article

Tight‐binding parameterization of transition and noble metal clusters.

Published in:

International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 654, doi. 10.1002/qua.10850

By:

Fortunelli, Alessandro;
Velasco, Ana Marìa

Publication type:

Article

Chirality in bare and ligand-protected metal nanoclusters.

Published in:

Advances in Physics: X, 2018, v. 3, n. 1, p. 1, doi. 10.1080/23746149.2018.1509727

By:

Pelayo, J. Jesús;
Valencia, Israel;
García, A. Patricio;
Chang, Le;
López, Marta;
Toffoli, Daniele;
Stener, Mauro;
Fortunelli, Alessandro;
Garzón, Ignacio L.

Publication type:

Article

Dramatic Increase in the Oxygen Reduction Reaction for Platinum Cathodes from Tuning the Solvent Dielectric Constant.

Published in:

Angewandte Chemie International Edition, 2014, v. 53, n. 26, p. 6669, doi. 10.1002/anie.201403264

By:

Fortunelli, Alessandro;
Goddard, William A.;
Sha, Yao;
Yu, Ted H.;
Sementa, Luca;
Barcaro, Giovanni;
Andreussi, Oliviero

Publication type:

Article