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1

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

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

Journal:

Phase Transitions

Year:

2012

Language:

english

File:

PDF, 688 KB

english, 2012

2

Au 21 S(SAdm) 15 : An Anisotropic Gold Nanomolecule. Optical and Photoluminescence Spectroscopy and First-Principles Theoretical Analysis

Fortunelli, Alessandro, Sementa, Luca, Thanthirige, Viraj Dhanushka, Jones, Tanya C., Stener, Mauro, Gagnon, Kevin J., Dass, Amala, Ramakrishna, Guda

Journal:

The Journal of Physical Chemistry Letters

Year:

2017

Language:

english

File:

PDF, 1.04 MB

english, 2017

3

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

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

Journal:

Advanced Electronic Materials

Year:

2017

Language:

english

File:

PDF, 1.02 MB

english, 2017

4

Reaction mechanism and kinetics for ammonia synthesis on the Fe(111) Surface

Qian, Jin, An, Qi, Fortunelli, Alessandro, Nielsen, Robert J., Goddard, William A.

Journal:

Journal of the American Chemical Society

Year:

2018

Language:

english

File:

PDF, 956 KB

english, 2018

5

Separability between valence and conduction bands in transition metal clusters

Edoardo Aprà, Emily A. Carter, Alessandro Fortunelli

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 191 KB

english, 2004

6

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

Edoardo Aprà, Emily A. Carter, Alessandro Fortunelli

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 37 KB

english, 2005

7

Correlation correction to the Hartree-Fock total energy of solids

Dovesi, R., Pisani, C., Colle, R., Fortunelli, A., Causà, M.

Journal:

Physical Review B

Year:

1987

Language:

english

File:

PDF, 286 KB

english, 1987

8

BEDT-TTF salts: microscopic parameters from ab-initio calculations

A. Fortunelli, A. Painelli

Journal:

Synthetic Metals

Year:

1997

Language:

english

File:

PDF, 208 KB

english, 1997

9

NWChem for materials science

Edoardo Aprà, Eric J Bylaska, David J Dean, Alessandro Fortunelli, Fei Gao, Predrag S Krstić, Jack C Wells, Theresa L Windus

Journal:

Computational Materials Science

Year:

2003

Language:

english

File:

PDF, 575 KB

english, 2003

10

Patchy Multishell Segregation in Pd−Pt Alloy Nanoparticles

Barcaro, Giovanni, Fortunelli, Alessandro, Polak, Micha, Rubinovich, Leonid

Journal:

Year:

2011

Language:

english

File:

PDF, 2.54 MB

english, 2011

11

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

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

Journal:

Molecular Physics

Year:

2011

Language:

english

File:

PDF, 1.02 MB

english, 2011

12

Crossover among structural motifs in transition and noble-metal clusters

Baletto, F., Ferrando, R., Fortunelli, A., Montalenti, F., Mottet, C.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 469 KB

english, 2002

13

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

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

Journal:

Phase Transitions

Year:

2011

Language:

english

File:

PDF, 416 KB

english, 2011

14

Structure–Property Relationship and Chemical Aspects of Oxide–Metal Hybrid Nanostructures

Surnev, Svetlozar, Fortunelli, Alessandro, Netzer, Falko P.

Journal:

Chemical Reviews

Year:

2013

Language:

english

File:

PDF, 78.59 MB

english, 2013

15

Optimization of chemical ordering in AgAu nanoalloys

Cerbelaud, Manuella, Ferrando, Riccardo, Barcaro, Giovanni, Fortunelli, Alessandro

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.67 MB

english, 2011

16

Theoretical Studies of Palladium−Gold Nanoclusters: Pd−Au Clusters with up to 50 Atoms

Pittaway, Faye, Paz-Borbón, Lauro Oliver, Johnston, Roy L., Arslan, Haydar, Ferrando, Riccardo, Mottet, Christine, Barcaro, Giovanni, Fortunelli, Alessandro

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 8.93 MB

english, 2009

17

Global Minimum Pt 13 M 20 (M = Ag, Au, Cu, Pd) Dodecahedral Core–Shell Clusters

Borbón-González, Dora J., Fortunelli, Alessandro, Barcaro, Giovanni, Sementa, Luca, Johnston, Roy L., Posada-Amarillas, Alvaro

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.17 MB

english, 2013

18

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

Asgari, Mehdi, Behnejad, Hassan, Fortunelli, Alessandro

Journal:

Molecular Physics

Year:

2014

Language:

english

File:

PDF, 1.78 MB

english, 2014

19

Structure and Bonding of Tungsten Oxide Clusters on Nanostructured Cu-O Surfaces

Wagner, M., Surnev, S., Ramsey, M. G., Barcaro, G., Sementa, L., Negreiros, F. R., Fortunelli, A., Dohnalek, Z., Netzer, F. P.

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 5.36 MB

english, 2011

20

Atomistic Quantum Plasmonics of Gold Nanowire Arrays

Sementa, Luca, Marini, Andrea, Barcaro, Giovanni, Negreiros, Fabio R., Fortunelli, Alessandro

Journal:

Year:

2014

Language:

english

File:

PDF, 5.81 MB

english, 2014

21

Ab initio estimate of Hubbard model parameters:mA simple procedure appliedto BEDT-TTF salts

Fortunelli, Alessandro, Painelli, Anna

Journal:

Physical Review B

Year:

1997

Language:

english

File:

PDF, 130 KB

english, 1997

22

Erratum: Correlation correction to the Hartree-Fock total energy of solids

Causà, M., Dovesi, R., Pisani, C., Colle, R., Fortunelli, A.

Journal:

Physical Review B

Year:

1988

Language:

english

File:

PDF, 43 KB

english, 1988

23

Crystal Structure and Theoretical Analysis of Green Gold Au 30 (S- t Bu) 18 Nanomolecules and Their Relation to Au 30 S(S- t Bu) 18

Dass, Amala, Jones, Tanya, Rambukwella, Milan, Crasto, David, Gagnon, Kevin J., Sementa, Luca, De Vetta, Martina, Baseggio, Oscar, Aprà, Edoardo, Stener, Mauro, Fortunelli, Alessandro

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 4.81 MB

english, 2016

24

[Springer Series in Materials Science] Oxide Materials at the Two-Dimensional Limit Volume 234 || Electrostatics and Polarity in 2D Oxides

Netzer, Falko P., Fortunelli, Alessandro

Year:

2016

Language:

english

File:

PDF, 978 KB

english, 2016

25

[Springer Series in Materials Science] Oxide Materials at the Two-Dimensional Limit Volume 234 ||

Netzer, Falko P., Fortunelli, Alessandro

Year:

2016

Language:

english

File:

PDF, 19.18 MB

english, 2016

26

Gate-tunable atomically-thin lateral MoS 2 Schottky junction patterned by electron beam

Katagiri, Yuto, Nakamura, Taketomo, Ishii, Ayumi, Ohata, Chika, Hasegawa, Miki, Katsumoto, Shingo, Cusati, Teresa, Fortunelli, Alessandro, Iannaccone, Giuseppe, Fiori, Gianluca, Roche, Stephan, Haruya

Journal:

Year:

2016

Language:

english

File:

PDF, 1.92 MB

english, 2016

27

Extension of the Time Dependent Density Functional Complex Polarizability Algorithm to Circular Dichroism: Implementation and Applications to Ag 8 and Au 38 (SC 2 H 4 C 6 H 5 ) 24

Baseggio, Oscar, Toffoli, Daniele, Fronzoni, Giovanna, Stener, Mauro, Sementa, Luca, Fortunelli, Alessandro

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 1.15 MB

english, 2016

28

Optical absorption of (Ag-Au)133(SCH3)52 bimetallic monolayer-protected clusters

Fortunelli, Alessandro, Stener, Mauro

Journal:

Progress in Natural Science

Year:

2016

Language:

english

File:

PDF, 1.72 MB

english, 2016

29

Core-Size Conversion of Au 38 (SCH 2 CH 2 Ph) 24 to Au 30 (S– t Bu) 18 Nanomolecules

Rambukwella, Milan, Sementa, Luca, Fortunelli, Alessandro, Dass, Amala

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 1.50 MB

english, 2017

30

Reaction Mechanism and Kinetics for Ammonia Synthesis on the Fe(211) Reconstructed Surface

Fuller, Jon, Fortunelli, Alessandro, Goddard, William A, An, Qi

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 1.20 MB

english, 2019

31

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

Giovanni Barcaro, Edoardo Aprà, Alessandro Fortunelli

Journal:

Chemistry - A European Journal

Year:

2007

Language:

english

File:

PDF, 683 KB

english, 2007

32

A simplified representation of the potential produced by Gaussian charge distributions

Alessandro Fortunelli, Oriano Salvetti

Journal:

Journal of Computational Chemistry

Year:

1991

Language:

english

File:

PDF, 617 KB

english, 1991

33

On the evaluation of matrix elements between slater determinants orthogonal among themselves

Renato Colle, Alessandro Fortunelli

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 324 KB

english, 1988

34

Overlapping and non-overlapping integrals in molecular calculations

Alessandro Fortunelli, Oriano Salvetti

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 580 KB

english, 1991

35

Interacting electrons in the solid state: the role of orbital relaxation

Alessandro Fortunelli, Anna Painelli

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 627 KB

english, 1993

36

Density functional calculations on hydrocarbon isodesmic reactions

Alessandro Fortunelli, Massimo Selmi

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 629 KB

english, 1994

37

The implementation of density functional theory within the polarizable continuum model for solvation

Alessandro Fortunelli, Jacopo Tomasi

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 544 KB

english, 1994

38

On the solvation of (quasi-)degenerate solutes: a continuum analysis based on perturbation-response theory

Alessandro Fortunelli

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 412 KB

english, 1996

39

The orbital relaxation: A possible origin of t - J model with large J

A. Fortunelli, A. Painelli

Journal:

Solid State Communications

Year:

1994

Language:

english

File:

PDF, 366 KB

english, 1994

40

Chemisorption of Ag on the Si(111) surface: a theoretical study

Alessandro Fortunelli, Oriano Salvetti, Giovanni Villani

Journal:

Surface Science Letters

Year:

1991

Language:

english

File:

PDF, 84 KB

english, 1991

41

Size-dependent selectivity and activity of silver nanoclusters in the partial oxidation of propylene to propylene oxide and acrolein: A joint experimental and theoretical study

Luis M. Molina, Sungsik Lee, Kristian Sell, Giovanni Barcaro, Alessandro Fortunelli, Byeongdu Lee, Soenke Seifert, Randall E. Winans, Jeffrey W. Elam, Michael J. Pellin, Ingo Barke, Viola von Oeynhaus

Journal:

Catalysis Today

Year:

2011

Language:

english

File:

PDF, 1.10 MB

english, 2011

42

Small Au clusters on a defective MgO(1 0 0) surface

Giovanni Barcaro, Alessandro Fortunelli

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 710 KB

english, 2008

43

Simulation of vacancy diffusion in a silver nanocluster

Farid Taherkhani, Fabio R. Negreiros, Gholamabbas Parsafar, Alessandro Fortunelli

Journal:

Chemical Physics Letters

Year:

2010

Language:

english

File:

PDF, 691 KB

english, 2010

44

Template-assisted assembly of transition metal nanoparticles on oxide ultrathin films

Luca Gavioli, Emanuele Cavaliere, Stefano Agnoli, Giovanni Barcaro, Alessandro Fortunelli, Gaetano Granozzi

Journal:

Progress in Surface Science

Year:

2011

Language:

english

File:

PDF, 2.50 MB

english, 2011

45

Structures of AgPd nanoclusters adsorbed on MgO(100): A computational study

Fabio R. Negreiros, Giovanni Barcaro, Zdenka Kuntová, Giulia Rossi, Riccardo Ferrando, Alessandro Fortunelli

Journal:

Surface Science

Year:

2011

Language:

english

File:

PDF, 982 KB

english, 2011

46

Analysis of valence orbitals in the “core” regions

Renato Colle, Alessandro Fortunelli, Oriano Salvetti

Journal:

Chemical Physics Letters

Year:

1986

Language:

english

File:

PDF, 388 KB

english, 1986

47

Synthesis, molecular and electronic structure of the first homoleptic complex of platinum with a secondary phosphine

Piero Leoni, Giuseppina Chiaradonna, Marco Pasquali, Fabio Marchetti, Alessandro Fortunelli, Guido Germano

Journal:

Inorganica Chimica Acta

Year:

1997

Language:

english

File:

PDF, 535 KB

english, 1997

48

A theoretical study of the catalytic properties of Pt/Fe nanoclusters

Alessandro Fortunelli, Ana Marı́a Velasco

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 132 KB

english, 2002

49

Tight-binding parameterization of transition and noble metal clusters

Alessandro Fortunelli, Ana Marìa Velasco

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 139 KB

english, 2004

50

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

Renato Colle, Alessandro Fortunelli, Oriano Salvetti

Journal:

International Journal of Quantum Chemistry

Year:

1986

Language:

english

File:

PDF, 519 KB

english, 1986