Chemical Dynamics Theory Group

R. Martinazzo and I. BurghardtEmergence of the Molecular Geometric Phase from Exact Electron–Nuclear DynamicsJournal of Physical Chemistry Letters, 15 (2024) 10416 Cover Article
R. Martinazzo and I. BurghardtDynamics of the molecular geometric phasePhysical Review Letters, 132 (2024) 243002
O. Bridge, P. Lazzaroni, R. Martinazzo, M. Rossi, S.C. Althorpe and Y. LitmanQuantum rates in dissipative systems with spatially varying frictionThe Journal of Chemical Physics, 156 (2024) 194107 (Open Access)

R. Martinazzo and I. BurghardtQuantum hydrodynamics of coupled electron-nuclear systemsarXiv, 105 (2023) (preprint)
P. J Ollitrault, S. Jandura, A. Miessen, I. Burghardt, R. Martinazzo, F. Tacchino and I. TavernelliQuantum algorithms for grid-based variational time evolutionQuantum, 7 (2023) Quantum 7, 1139
M. Leccese and R. MartinazzoAnomalous delocalization of resonant states in graphene & the vacancy magnetic momentElectronic Structure, 5 (2023) 0240105 (Open Access)

R. Martinazzo and I. BurghardtQuantum theory of electronic frictionPhysical Review A, 105 (2022) 052215
R. Martinazzo and I. BurghardtQuantum dynamics with electronic frictionPhysical Review Letters, 128 (2022) 206002
Y. Litman, E. S. Pos, C. L. Box, R. Martinazzo, R. J. Maurer and M. RossiDissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and ApplicationsThe Journal of Chemical Physics, 156 (2022) 194107 (Open Access)
Y. Litman, E. S. Pos, C. L. Box, R. Martinazzo, R. J. Maurer and M. RossiDissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. I. TheoryThe Journal of Chemical Physics, 156 (2022) 194106 (Open Access)
B. Blasiak, D. Brey, W. Koch, R. Martinazzo and I. BurghardtModelling Ultrafast Dynamics at a Conical Intersection with Regularized Diabatic States: An Approach Based on Multiplicative Neural NetworksChemical Physics, (2022) 111542
D. Brey, R. Binder, R. Martinazzo and I. BurghardtSignatures of coherent vibronic exciton dynamics and conformational control in two-dimensional electronic spectroscopy of conjugated polymersFaraday Discussion, (2022) accepted paper
R. Ireland, P. Jeszenszki, E. Matyus, R. Martinazzo, M. Ronto and E. Pollak Lower bounds for non-relativistic atomic energiesACS Physical Chemistry Au, 2 (2022) 23

R. Ireland, P. Jeszenszki, E. Matyus, R. Martinazzo, M. Ronto and E. Pollak Lower bounds for non-relativistic atomic energiesACS Physical Chemistry Au, (2021) accepted
R. Martinazzo and I. Burghardt Quantum Dynamics with Electronic FrictionarXiv, (2021) preprint
M. Cappelletti, M. Leccese, M. Cococcioni, D. M. Proseprio and R. Martinazzo The different story of π bondsMolecules,26 (2021) 3805 (Open Access)
M. Ronto, E. Pollak and R. Martinazzo Comparison of an Improved Self-consistent Lower Bound Theory with Lehmann’s Method for Low-lying EigenvaluesResearchsquare, (2021) preprint
E. Pollak and R. Martinazzo Lower bounds for Coulombic systemsJournal of Chemical Theory and Computation, 17 (2021) 1535
D. Campisi, T. Lamberts, N.Y. Dzade, R. Martinazzo, I.L. ten Kate, A.G.G.M. TielensInteraction of Aromatic Molecules with Forsterite: Accuracy of the Periodic DFT-D4 MethodJournal of Physical Chemistry A, 125 (2021) 2770

A. Bossi, S. Arnaboldi, C. Castellano, R. Martinazzo and S. Cauteruccio Benzodithienyl Silanes for Organic Electronics: AIE Solid-State Blue Emitters and High Triplet Energy Charge-Transport MaterialsAdvanced Optical Materials, 8 (2020) 2001018
E. Pollak and R. Martinazzo Self-consistent theory of lower bounds for eigenvaluesThe Journal of Chemical Physics, 115 (2020) 244110
R. Martinazzo and E. Pollak Lower bounds to eigenvalues of the Schroedinger equation by solution of a 90-y challengeProceedingss of the National Academy of Sciences of the United States of America, 117 (2020) 16181
R. Martinazzo and I. Burghardt Local-In-Time Error in variational quantum dynamicsPhysical Review Letters, 124 (2020) 150601
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, 22 (2020) 1557 (Open Access)

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
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
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 H₂ 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. Po 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. MartinazzoClassical and quantum dynamics at surfaces: Basic concepts from simple modelsInternation Journal of Quantum Chemistry, 116 (2016) 1575 (Tutorial Review - cover article, open access)
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 TiO₂ 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 H₂ 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 Performances Chemistry, 20 (2014) 15298
M. Bonfanti, G. F. Tantardini and R. MartinazzoAdiabatic potential energy surfaces for the low energy collisional dynamics of C⁺ ions with H₂ molecules The 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
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 Investigation The Journal of Physical Chemistry C, 118 (2014) 16019
M. Casartelli, S. Casolo, G.F. Tantardini and R. MartinazzoStructure and stability of hydrogenated carbon atom vacancies in graphene Carbon, 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. Martinazzo Insights into H₂ formation in space from ab initio molecular dynamics Proceedings of the National Academy of Sciences of the United States of America, 110 (2013) 6674
R. Martinazzo, S. Casolo and L. Hornekaer Hydrogen 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. Hughes Non–Markovian reduced dynamics based upon a hierarchical effective–mode representation Journal of Chemical Physics, 137 (2012) 144107
H. Tamura, R. Martinazzo, M. Ruckenbauer, and I. Burghard Quantum dynamics of ultrafast charge transfer at a polymer–fullerene interface Journal of Chemical Physics, 137 (2012) 22A540
T. Kondo, S. Casolo, T. Suzuki, T. Shikano, M.S. Sakurai, Y. Harada, M.Saito, M. Oshima, M.I. Trioni, G.F. Tantardini and J. Nakamura Atomic–scale characterization of nitrogen-doped graphite: Effects of dopant nitrogen on the local electronic structure of the surrounding carbon atoms Physical Review B, 86 (2012) 035436
M. Bonfanti, G. F. Tantardini, K. H. Hughes, R. Martinazzo and I. Burghardt Compact 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. Saalfrank Reduced and Exact Quantum Dynamics of the Vibrational Relaxation of a Molecular System Interacting with a Finite–Dimensional Bath Journal of Physical Chemistry A, 116 (2012) 11118
M. Bonfanti, S. Casolo, G. F. Tantardini, A. Ponti and R. Martinazzo A few simple rules governing hydrogenation of graphene dots Journal of Chemical Physics, 135 (2011) 164701
M. Bonfanti, S. Casolo, G.F. Tantardini and R. Martinazzo Surface models and reaction barrier in Eley–Rideal formation of H₂ on graphitic surfaces Physical 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)
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
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, E. Flage-Larsen, O.M. Lovvik, G.R. Darling, and G.F. Tantardini Role of the self–interaction error in studying chemisorption on graphene from first–principles Physical Review B, 81 (2010) 205412
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
S. Casolo, O. M. Lovvik, R. Martinazzo and G. F. Tantardini Understanding adsorption of hydrogen atoms on graphene arXiv:0808.1312v1, (2008)
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. Tantardini Chemistry 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: I. H–chemisorbed case Journal of Chemical Physics, 124 (2006) 124702
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 effects in an exoergic, barrierless reaction at high collision energies Journal of Physical Chemistry A, 109 (2005) 9379
G. Materzanini, G.F. Tantardini, P.J.D. Lindan, P. Saalfrank Water adsorption on metal surfaces: A first principles study of the p(sqrt(3)xsqrt(3))R30 H20 bilayer on Ru(0001) Physical Review B , 71 (2005) 155414
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

Dipartimento di Chimica @ UNIMI

Chemical Dynamics Theory Group

publications

Recent Publications

2024

2023

2022

2021

2020

2018 – 2019

2016 – 2017

2014 – 2015

2011 – 2013

2008 – 2010

2003 – 2007