Chemical Dynamics Theory Group

2024

• 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)

2023

• 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) 1139 (Open access)
• M. Leccese and R. MartinazzoAnomalous delocalization of resonant states in graphene & the vacancy magnetic momentElectronic Structure, 5 (2023) 0240105 (Open Access)

2022

• 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
• P. J Ollitrault, S. Jandura, A. Miessen, I. Burghardt, R. Martinazzo, F. Tacchino and I. TavernelliQuantum algorithms for grid-based variational time evolutionarXiv, (2022) preprint
• 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, 237 (2022) 148
• 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 (Open access)

2021

• M. Ronto, E. Pollak and R. Martinazzo Comparison of an Improved Self-consistent Lower Bound Theory with Lehmann’s Method for Low-lying EigenvaluesScientific Reports, 11 (2021) 23450 (Open Access)
• 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
• R. Martinazzo and I. Burghardt Comment on 'Regularizing the MCTDH equations of motion through an optimal choice on-the-fly (i.e., spawning) of unoccupied single-particle functions'arXiv, (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 (Open access)

2020

• 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 challengeProceedings 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)

2019

• 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

2018

• 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

2017

• 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

2016

• 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 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)

2015

• 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)

2014

• F. Sannicolò, 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 H₂ 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. SannicolòStructural 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

2013

• 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 H₂ 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. HornekærHydrogen recombination on graphitic surfaces Dynamics of Gas-Surface Interactions, Ed.s R. D. Muino and H. F. Busnengo, Springer, 2013

2012

• 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

2011

• 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 H₂ 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

2010

• 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

2009

• 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

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

2007

• 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

2006

• 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

2005

• 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

2004

• 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

2003

• 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

2002

• 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 LiH₂⁺ system: interaction forces and quantum dynamics PhD Thesis, University of Milan, (2002)

2001

• E. Bodo, F.A. Gianturco, R. Martinazzo, M. RaimondiReactive behavior of the LiH₂⁺ 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