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Prof. R. Martinazzo

ProfessorContact

- rocco.martinazzo@unimi.it
- Publications
- ResearchGate
- Phone
- +39 0250314287
- Fax
- +39 0250314300
- Room
- R12N

Present - 20152014 - 20122011 - 20092008 - 20062005 -

- D. Campisi, F.D.S. Simonsen, J.D. Thrower, R. Jaganathan, L. Hornekær, R. Martinazzo and A.G.G.M. TielensSuperhydrogenation of pentacene: the reactivity of zigzag-edgesPhysical Chemistry Chemical Physics, (2020) in press

- M. Pizzochero, M. Bonfanti and R. MartinazzoTo Bend or Not to Bend, the Dilemma of Multiple BondsPhysical Chemistry Chemical Physics, 22 (2019) 26342 2019 HOT PCCP article
- R. Martinazzo and I. BurghardtLocal-in-time error in variational quantum dynamicsarXiv, (2019) pre-print
- W. Popp, M. Polkehn, K.H. Hughes, R. Martinazzo and I. BurghardtVibronic coupling models for donor-acceptor aggregates using an effective-mode scheme: Application to mixed Frenkel and charge-transfer excitons in oligothiophene aggregatesThe Journal of Chemical Physics, 150 (2019) 244114
- M. Pizzochero, M. Bonfanti and R. MartinazzoTo Bend or Not to Bend, the Dilemma of Multiple BondsChemRxiv, (2019) pre-print
- P.A. Jensen, M. Leccese, F.D.S. Simonsen, A.W. Skov, M. Bonfanti, J.D. Thrower, R. Martinazzo and L.HornekærIdentification of Stable Configurations in the Superhydrogenation Sequence of Polycyclic Aromatic Hydrocarbon MoleculesMonthly Notices of the Royal Astronomical Society, 486 (2019) 5492
- D. Lizzit, M.I. Trioni, L. Bignardi, P. Lacovig, S. Lizzit, R. Martinazzo and R. LarcipreteDual-Route Hydrogenation of the Graphene/Ni InterfaceACSNano, 13 (2019) 1828

- T. Ma, M. Bonfanti, P. Eisenbrandt, R. Martinazzo, and I. BurghardtMulti-configurational Ehrenfest simulations of ultrafast nonadiabatic dynamics in a charge-transfer complexThe Journal of Chemical Physics, 149 (2018) 244107
- M. Bragato, S. Achilli, F. Cragnoni, D. Ceresoli, R. Martinazzo, R. Soave and M. I. TrioniMagnetic Moments and Electron Transport through Chromium-Based Antiferromagnetic NanojunctionsMaterials, 11 (2018) 2030
- M. Bonfanti, S. Achilli and R. MartinazzoSticking of atomic hydrogen on grapheneJournal of Physics: Condensed Matter, 30 (2018) 283002 (Topical Review)
- M. Bonfanti and R. MartinazzoComment on 'Theoretical study of the dynamics of atomic hydrogen adsorbed on graphene multilayers'Physical Review B, 977 (2018) 117401
- M. Pasquini, M. Bonfanti and R. Martinazzo Full quantum dynamical investigation of the Eley-Rideal reaction forming H
_{2}on a movable graphitic substrate at T = 0 KPhysical Chemistry Chemical Physics, 20 (2018) 9779

- E. Quartapelle Procopio, T. Benincori, G. Appoloni, P. R. Mussini, S. Arnaboldi, C. Carbonera, R. Cirilli, A. Cominetti, L. Longo, R. Martinazzo, M. Panigati and R. Pò A family of solution-processable macrocyclic and open-chain oligothiophenes with atropoisomeric scaffolds: structural and electronic features for potential energy applicationsNew Journal of Chemistry, 41 (2017) 10009
- A. Tripodi, M. Compagnoni, R. Martinazzo, G. Ramis and I. RossettiProcess Simulation for the Design and Scale Up of Heterogeneous Catalytic Process: Kinetic Modelling IssuesCatalysts, 7 (2017) 159

- F. Gottwald, M. Bonfanti, R. Martinazzo, S.D. Ivanov and O. KuhnCaldeira-Leggett model describes dynamics of hydrogen atoms on grapheneJournal of Chemical Physics, 145 (2016) 126101 (Note)
- M. Bonfanti and R. MartinazzoUnitary Approaches to Dissipative Quantum DynamicsRecent Advances in Quantum Dynamics, Ed. P. Bracken (2016) InTech (open access)
- M. Bonfanti and R. MartinazzoClassical and quantum dynamics at surfaces: Basic concepts from simple modelsInternational Journal of Quantum Chemistry, 116 (2016) 1575 (Tutorial Review - cover article, open access)
- T. Benincori, P.R. Mussini, R. Martinazzo, S. Arnaboldi, M. Panigati, E. Quartapelle Procopio, V. Marino, S. Casolo, F. Sannicolò, G. Appoloni, R. Cirilli, A. Pietrzyk-Le, K. Bartold, Z. Iskierko, W. Kutner, K. NoworytaInherently chiral spider-like oligothiophenesChemistry, 22 (2016) 10839 (cover article)
- R. MartinazzoAtomic-scale defects and impurities in grapheneGraphene Science Handbook - Vol. 2 Nanostructure and Atomic Arrangement, Ed.s M. Aliofkhazraei, N. Ali, W. I. Milne, C. S. Ozkan, S. Mitura, J. L. Gervasoni (2016) CRC press
- M. Pizzochero, M. Bonfanti and R. MartinazzoHydrogen on Silicene: Like or Unlike Graphene?Physical Chemistry Chemical Physics, 18 (2016) 15654 (open access)
- S. Casolo, G. F. Tantardini and R. MartinazzoHydrogen Recombination and Dimer Formation on Graphite from Ab Initio Molecular Dynamics SimulationsJournal of Physical Chemistry A, 120 (2016) 5032
- G. L. Chiarello, A. Zuliani, D. Ceresoli, R. Martinazzo and E. SelliExploiting the Photonic Crystal Properties of TiO
_{2}Nanotube Arrays to Enhance Photocatalytic Hydrogen ProductionACS Catalysis, 6 (2016) 1345 - M. Pasquini, M. Bonfanti and R. MartinazzoQuantum dynamical investigation of the isotope effect in H
_{2}formation on graphite at cold collision energiesPhysical Chemistry Chemical Physics, 18 (2016) 6607 (open access)

- M. Bonfanti, B. Jackson, K.H. Hughes, I. Burghardt and R. MartinazzoQuantum dynamics of hydrogen atoms on graphene: II StickingJournal of Chemical Physics, 143 (2015) 124704
- M. Bonfanti, B. Jackson, K.H. Hughes, I. Burghardt and R. MartinazzoQuantum dynamics of hydrogen atoms on graphene: I System-bath modelingJournal of Chemical Physics, 143 (2015) 124703
- M. Pizzochero, O. Leenaerts, B. Partoens, R. Martinazzo and F. PeetersHydrogen adsorption on boron and nitrogen doped grapheneJournal of Physics: Condensed Matter, 27 (2015) 425502
- M. Bonfanti, K.H. Hughes, I. Burghardt and R. MartinazzoVibrational relaxation and decoherence in structured environments: a numerical investigationAnnalen der Physik, 527 (2015) 556
- P. Bonardi, S. Achilli, G. F. Tantardini and R. MartinazzoElectron transport in carbon wires contacted to Ag electrodes: a detailed first principles investigationPhysical Chemistry Chemical Physics, 17 (2015) 18413 (open access)

- F. Sannicolo, P.R. Mussini, T. Benicori, R. Cirilli, S. Abbate, S. Arnaboldi, S. Casolo, E. Castiglioni, G. Longhi, R. Martinazzo, M. Panigati, M. Pappini, E. Quartapelle Procopio, and S. RizzoInherently Chiral Macrocyclic Oligothiophenes: Easily Accessible Electrosensitive Cavities with Outstanding Enantioselection PerformancesChemistry, 20 (2014) 15298 (cover article)
- M. Bonfanti, G. F. Tantardini and R. MartinazzoAdiabatic potential energy surfaces for the low energy collisional dynamics of C
^{+}ions with H_{2}moleculesThe Journal of Physical Chemistry A, 118 (2014) 6595 - S. Achilli, G. F. Tantardini and R. MartinazzoHydrogen-dimer lines and electron waveguides in graphene Physical Chemistry Chemical Physics, 16 (2014) 17610 (open access)
- G. Longhi, S. Abbate, G. Mazzeo, E. Castiglioni, P. Mussini, T. Benicori, R. Martinazzo and F. SannicoloStructural and Optical Properties of Inherently Chiral Polythiophenes: A Combined CD-Electrochemistry, Circularly Polarized Luminescence and TDDFT InvestigationThe Journal of Physical Chemistry C, 118 (2014) 16019
- K. H. Hughes, B. Cahier, R. Martinazzo, H. Tamura and I. BurghardtNon-Markovian reduced dynamics of ultrafast charge transfer at an oligothiphene-fullerene heterojunctionChemical Physics, 442 (2014) 111
- M. Casartelli, S. Casolo, G.F. Tantardini and R. MartinazzoStructure and stability of hydrogenated carbon atom vacancies in grapheneCarbon, 77 (2014) 165

- M. Casartelli, S. Casolo, G.F. Tantardini and R. MartinazzoSpin coupling around a carbon atom vacancy in graphenePhysical Review B, 88 (2013) 195424
- S. Casolo, G. F. Tantardini and R. MartinazzoInsights into H
_{2}formation in space from ab initio molecular dynamicsProceedings of the National Academy of Sciences of the United States of America, 110 (2013) 6674 - R. Martinazzo, S. Casolo and L. HornekaerHydrogen recombination on graphitic surfaces Dynamics of Gas-Surface Interactions, Ed.s R. D. Muino and H. F. Busnengo, Springer, 2013

- I. Burghardt, R. Martinazzo, and K. H. HughesNon–Markovian reduced dynamics based upon a hierarchical effective–mode representationJournal of Chemical Physics, 137 (2012) 144107
- H. Tamura, R. Martinazzo, M. Ruckenbauer, and I. BurghardQuantum dynamics of ultrafast charge transfer at a polymer–fullerene interface Journal of Chemical Physics, 137 (2012) 22A540
- M. Bonfanti, G. F. Tantardini, K. H. Hughes, R. Martinazzo and I. BurghardtCompact MCTDH wavefunctions for high–dimensional system–bath quantum dynamics Journal of Physical Chemistry A, 116 (2012) 11406
- F. Bouakhline, F. Luder, R. Martinazzo and P. SaalfrankReduced and Exact Quantum Dynamics of the Vibrational Relaxation of a Molecular System Interacting with a Finite–Dimensional BathJournal of Physical Chemistry A, 116 (2012) 11118

- M. Bonfanti, S. Casolo, G. F. Tantardini, A. Ponti and R. MartinazzoA few simple rules governing hydrogenation of graphene dotsJournal of Chemical Physics,135(2011)164701
- R. Martinazzo, K. H. Hughes and I. BurghardtUnraveling a Brownian particle's memory with effective mode chains Physical Review E (Rapid Communication), 84 (2011) 030102(R)
- M. Bonfanti, S. Casolo, G.F. Tantardini and R. MartinazzoSurface models and reaction barrier in Eley–Rideal formation of H
_{2}on graphitic surfacesPhysical Chemistry Chemical Physics, 13 (2011) 16680 - R. Martinazzo, S. Casolo and G.F. Tantardini The effect of atomic–scale defects and dopants on graphene electronic structure Physics and applications of Graphene – Theory, Ed. S. Mikhailov, Intech (2011) (open access)
- S. Casolo, R. Martinazzo and G.F. Tantardini Band Engineering in Graphene with Superlattices of Substitutional Defects Journal of Physical Chemistry C, 115 (2011) 3250
- S. Lopez–Lopez, R. Martinazzo and M. Nest Benchmark calculations for dissipative dynamics of a system coupled to an anharmonic bath with the multiconfiguration time–dependent Hartree method Journal of Chemical Physics, 134 (2011) 094102
- R. Martinazzo, B. Vacchini, K. H. Hughes and I. Burghardt Universal Markovian reduction of Brownian particle dynamics Journal of Chemical Physics (Communication), 134 (2011) 011101 (open access)
- S. Lopez–Lopez, M. Nest and R. Martinazzo Generalized CC–TDSCF and LCSA: the system energy representation Journal of Chemical Physics, 134 (2011) 014102

- R. Martinazzo, K. H. Hughes, F. Martelli, and I. Burghardt Effective spectral densities for system–environment dynamics at conical intersections: S2–S1 conical intersection in pyrazine Chemical Physics, 377 (2010) 21
- R. Martinazzo, S. Casolo and G. F. Tantardini Symmetry–induced band–gap opening in graphene superlattices Physical Review B, 81 (2010) 245420

- S. Casolo, R. Martinazzo, M. Bonfanti and G. F. Tantardini Quantum Dynamics of the Eley–Rideal Hydrogen Formation Reaction on Graphite at Typical Interstellar Cloud Conditions Journal of Physical Chemistry A, 113 (2009) 14545
- S. Casolo, O. M. Lovvik, R. Martinazzo and G. F. Tantardini Understanding adsorption of hydrogen atoms on graphene Journal of Chemical Physics, 130 (2009) 054704

- I. Pino, R. Martinazzo and G. F. Tantardini Quasi–classical trajectory study of the adiabatic reactions occurring on the two lowest–lying electronic states of the LiH2+ system Physical Chemistry Chemical Physics, 10 (2008) 5545

- G. Lanzani, R. Martinazzo, G. Materzanini, I. Pino and G. F. TantardiniChemistry at surfaces: from ab–initio structures to quantum dynamics Theoretical Chemistry Accounts,117(2007)805
- M. Bonfanti, R. Martinazzo, G. F. Tantardini and A. Ponti Physisorption and Diffusion of Hydrogen Atoms on Graphite from Correlated Calculations on the H–Coronene Model System Journal of Physical Chemistry C, 111 (2007) 5825

- R. Martinazzo, M. Nest, P. Saalfrank and G.F. Tantardini A local coherent–state approximation to system–bath quantum dynamics Journal of Chemical Physics, 125 (2006) 194102
- R. Martinazzo, G.F. Tantardini Quantum study of Eley–Rideal reaction and Collision Induced Desorption of Hydrogen atoms on a graphite surface: II. H–physisorbed case Journal of Chemical Physics, 124 (2006) 124703
- R. Martinazzo, G.F. Tantardini Quantum study of Eley–Rideal reaction and Collision Induced Desorption of Hydrogen atoms on a graphite surface: I. H–chemisorbed case Journal of Chemical Physics, 124 (2006) 124702

- R. Martinazzo, G.F. TantardiniQuantum effects in an exoergic, barrierless reaction at high collision energies Journal of Physical Chemistry A, 109 (2005) 9379
- R. Martinazzo, G. F. Tantardini Testing wavepacket dynamics in computing radiative association cross–sections Journal of Chemical Physics, 122 (2005) 094109

- R. Martinazzo, S. Assoni, G. Marinoni, G.F. Tantardini Hot–Atom vs Eley–Rideal dynamics in hydrogen recombination on Ni(100). I The single–adsorbate case Journal of Chemical Physics, 120 (2004) 8761

- R. Martinazzo, G.F. Tantardini, E. Bodo, F.A. Gianturco Accurate Potential Energy Surfaces for the study of lithium–hydrogen ionic reactions Journal of Chemical Physics, 119 (2003) 11241
- E. Bodo, F.A. Gianturco, R. Martinazzo The Gas–Phase Lithium Chemistry in the Early Universe: Elementary Processes, Interaction Forces and Quantum Dynamics Physics Reports, 384 (2003)85
- R. Martinazzo, E. Bodo, F.A. GianturcoA modified Variable–Phase algorithm for multichannel scattering with long–range potentials Computer Physics Communications, 151 (2003) 187

- M. Sironi, M. Raimondi, R. Martinazzo, F.A. Gianturco, D.L CooperRecent developments of the SCVB method Theoretical and Computational Chemistry, vol.10, Valence Bond Theory, D.L. Cooper (ed.), Elsevier Science B.V. (2002)
- R. Martinazzo LiH
_{2}^{+}system: interaction forces and quantum dynamics PhD Thesis, University of Milan, (2002)

- E. Bodo, F.A. Gianturco, R. Martinazzo, M. RaimondiReactive behavior of the LiH
_{2}^{+}system: II. Collision Induced Dissociation and Reaction in the collinear LiH++H dynamics from time dependent calculations Journal of Physical Chemistry A, 105 (2001) 10994 - R. Martinazzo, A. Famulari, M. Raimondi, E. Bodo, F.A. Gianturco A MultiReference Valence Bond approach to excited electronic states Journal of Chemical Physics, 115 (2001) 2917

- Quantum dynamics of hydrogen atoms on graphene Salamanca, 2015
- Adsorption, clustering and reaction of hydrogen atoms on graphene Madrid, 2014
- Effective mode representation of structured environments: towards first principles quantum dynamics of hydrogen atoms on graphene Frankfurt, 2014
- Hydrogen atoms on graphene: structure, energetics and dynamics Potsdam, 2013
- Adsorption and reaction of hydrogen atoms on graphitic surfaces Toulouse, 2013
- Effective mode representation of structured environments Rome, 2013
- Spin coupling around a carbon atom vacancy in graphene Mykonos, 2012
- Effective mode representation of quantum mechanical energy transfer to surfaces Leiden, 2011
- Interaction of hydrogen atoms with carbon–sp2 structures Alenya, 2011
- Interaction of hydrogen atoms with carbon–sp2 structures: adsorption energetics and Eley–Rideal dynamics Leiden, 2011
- Hydrogen formation on graphitic surfaces: energetics and dynamics of elementary processes Toulouse, 2011
- The effect of atomic-scale defects and dopants on graphene electronic structure GraphITA, Assergi (L'Aquila), 2011

- Defective graphene: not so bad after all.. Potsdam, 2010
- Adsorption, clustering and reaction of H atoms on graphene ERPS, Bordeaux, 2010
- Symmetry–induced band–gap opening in graphene superlattices ECOSS27, Groningen, 2010
- Tailoring graphene electronic properties via adsorption of hydrogen atoms Duisburg-Essen, 2009
- Hydrogen and Carbon–based Nanoscience Rome, 2009
- Local Coherent–State Approximation to System–Bath Quantum Dynamics Leeds, 2008
- Theoretical Study of Hydorgen Adsorption and Dynamics on Graphitic Surfaces Liverpool, 2008

- Wavepacket-analysis and reaction probability
- Lecture I
- Lecture II
- Mathematical background
- Electromagnetic field in lossy media
- Electronic transport at the nanoscale: the Non–Equilirbium Green's Function method
- Coherent states
- Discrete Variable Representation
- Hartree–Fock
- Density Functional Theory
- The role of phonons in the dynamics of molecule–surface reactions

Ab initioQuantum dynamicsComputingBooks

- Gamess
- The General Atomic and Molecular Electronic Structure System (GAMESS) ab initio package of the Gordon research group at Iowa State University
- VB200
- Ab initio Valence Bond package by J. Li, B. Duke and R. McWeeny
- Molpro
- Complete system of ab initio programs for molecular electronic structure calculations, by H.-J. Werner and P. J. Knowles
- Columbus
- Computer code for High-level ab initio molecular electronic structure calculations, originally developed by I. Shavitt, H. Lischka and R. Shepard
- Siesta
- Computer program implementation of the SIESTA method to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids
- Octopus
- Full grid, ab initio virtual experimentation of DFT and TDDFT, released under GPL licence
- Vasp
- The Vienna Abinitio Simulation Package, maintained by G. Kresse
- EMSL library
- NIST
- U.S. National Institute of Standards and Technology provides valuable reference data

- Molscat
- Code for quantum mechanical (coupled channel) solution of the nonreactive molecular scattering problem, by J. M. Hutson and S. Green
- Hibridon
- A program package to solve the close-coupled equations which occur in the quantum treatment of inelastic atomic and molecular collisions, by M. H. Alexander and coworkers
- MCTDH
- Computer code implementation of the Multi Configuration Time Dependent Hartree method, a general algorithm to solve the time-dependent Schrodinger equation for multidimensional dynamical systems, maintained by H.D. Meyer

- Numerical Recipes
- The art of scientific computing
- Lapack
- Fortran Library for solving systems of simultaneous linear equations, least-squares solutions of linear systems of equations, eigenvalue problems, and singular value problems
- Blas
- Basic Linear Algebra Subprograms
- FFTW
- Subroutine library for computing the discrete Fourier transform (DFT) in one or more dimensions
- F77 guide
- Professional Programmer Guide to Fortran77
- F90/95 guide
- Professional Programmer Guide to Fortran90/95
- Fortran resources
- Clive page list of Fortran resources
- Netlib
- A collection of mathematical software, papers, and databases
- Bash howto
- An introduction how-to for programming basic–intermediate shell scripts
- CPC library
- Library of programs in computational physics and chemistry

- J. D. Jackson, Classical Electrodynamics, Dover Publications, New York, 1999
- A. Messiah, Quantum mechanics, Dover Publications, New York, 2000
- J. R. Taylor, Scattering Theory: The Quantum Theory of Nonrelativistic Collisions, Dover Publications, New York, 2006
- N. W. Ashcroft, N. D. Mermin, Solid state physics, Harcourt Brace College Publishers, 1976
- N. Pottier, Nonequilibrium Statistical Physics: Linear Irreversible Processes, Oxford Graduate Texts, Oxford, 2010
- T. Ihn, Semiconductor Nanostructures: Quantum states and electronic transport, Oxford University Press, Oxford, 2010

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