I. Tavernelli

发表

Quantum equation of motion for computing molecular excitation energies on a noisy quantum processor

J. Gambetta, S. Sheldon, A. Mezzacapo, 2019, 1910.12890.

Correlation effects in parallel tempering and the role of the swapping frequency.

I. Tavernelli, 2020, Physical chemistry chemical physics : PCCP.

Pushing the frontiers of first-principles based computer simulations of chemical and biological systems.

I. Tavernelli, S. Vanni, U. Rothlisberger, 2011, Chimia.

Hardware efficient quantum algorithms for vibrational structure calculations

Pauline J Ollitrault, I. Tavernelli, Alberto Baiardi, 2020, Chemical science.

Trajectory surface hopping within linear response time-dependent density-functional theory.

I. Tavernelli, U. Rothlisberger, E. Tapavicza, 2007, Physical review letters.

Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations.

I. Tavernelli, U. Rothlisberger, B. Curchod, 2011, Physical chemistry chemical physics : PCCP.

On trajectory-based nonadiabatic dynamics: Bohmian dynamics versus trajectory surface hopping.

I. Tavernelli, B. Curchod, 2013, The Journal of chemical physics.

Ab Initio Nonadiabatic Dynamics with Coupled Trajectories: A Rigorous Approach to Quantum (De)Coherence.

E. Gross, I. Tavernelli, S. Min, 2017, The journal of physical chemistry letters.

Dye-sensitized solar cells with 13% efficiency achieved through the molecular engineering of porphyrin sensitizers.

Basile F. E. Curchod, I. Tavernelli, U. Rothlisberger, 2014, Nature chemistry.

A Novel Hamiltonian Replica Exchange MD Protocol to Enhance Protein Conformational Space Sampling.

I. Tavernelli, Roman Affentranger, E. D. Di Iorio, 2006, Journal of chemical theory and computation.

Local control theory for superconducting qubits

S. Filipp, P. Barkoutsos, I. Tavernelli, 2018, Physical Review A.

Improved Accuracy on Noisy Devices by Nonunitary Variational Quantum Eigensolver for Chemistry Applications.

Pauline J Ollitrault, P. Barkoutsos, I. Tavernelli, 2021, Journal of chemical theory and computation.

Entanglement production and convergence properties of the variational quantum eigensolver

P. Barkoutsos, I. Tavernelli, A. Buchleitner, 2020, 2003.12490.

Gate-Efficient Simulation of Molecular Eigenstates on a Quantum Computer

Ivano Tavernelli, Stefan Woerner, Pauline Ollitrault, 2018, Physical Review Applied.

Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics-Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections.

Ivano Tavernelli, Ursula Rothlisberger, I-Chun Lin, 2012, Journal of chemical theory and computation.

Nonadiabatic dynamics with spin-orbit couplings

I. Tavernelli, G. Capano, F. F. D. Carvalho, 2016 .

Early stages of radiation damage in graphite and carbon nanostructures: A first-principles molecular dynamics study

I. Tavernelli, U. Rothlisberger, O. Yazyev, 2007, cond-mat/0703655.

Ab initio excited state properties and dynamics of a prototype sigma-bridged-donor-acceptor molecule.

I. Tavernelli, U. Rothlisberger, E. Tapavicza, 2009, The journal of physical chemistry. A.

Nonadiabatic molecular dynamics with solvent effects: A LR-TDDFT QM/MM study of ruthenium (II) tris (bipyridine) in water

Basile F. E. Curchod, Ivano Tavernelli, Ursula Rothlisberger, 2011 .

Trajectory-based nonadiabatic dynamics with time-dependent density functional theory.

Basile F. E. Curchod, Ivano Tavernelli, Ursula Rothlisberger, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory

O. A. V. Lilienfeld, I. Tavernelli, U. Rothlisberger, 2005 .

Optimization of effective atom centered potentials for london dispersion forces in density functional theory.

Ivano Tavernelli, Ursula Rothlisberger, Daniel Sebastiani, 2004, Physical review letters.

Erratum: Local control theory in trajectory-based nonadiabatic dynamics (Physical Review A - Atomic, Molecular, and Optical Physics)

Basile F. E. Curchod, Ivano Tavernelli, Ursula Rothlisberger, 2012 .

Quantum algorithms for electronic structure calculations: Particle-hole Hamiltonian and optimized wave-function expansions

Ivano Tavernelli, Matthias Troyer, Panagiotis Kl. Barkoutsos, 2018, Physical Review A.

Nanocomposites containing neutral blue emitting cyclometalated iridium(III) emitters for oxygen sensing

A. Fernandez-Gutiérrez, I. Tavernelli, U. Rothlisberger, 2012 .

Assessing the performance of computational methods for the prediction of the ground state structure of a cyclic decapeptide

I. Tavernelli, U. Rothlisberger, Prashanth Athri, 2013 .

Origin of the spectral shifts among the early intermediates of the rhodopsin photocycle.

I. Tavernelli, S. Vanni, U. Rothlisberger, 2014, Journal of the American Chemical Society.

Quantum-optimal-control-inspired ansatz for variational quantum algorithms

A. Blais, P. Barkoutsos, I. Tavernelli, 2020, 2008.01098.

Time-dependent density functional theory molecular dynamics simulations of liquid water radiolysis.

Ivano Tavernelli, Marie-Pierre Gaigeot, Rodolphe Vuilleumier, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Ultrafast damage following radiation-induced oxidation of uracil in aqueous solution.

M. Alcamí, F. Martín, I. Tavernelli, 2013, Angewandte Chemie.

Ultrafast non-adiabatic fragmentation dynamics of doubly charged uracil in gas and liquid phase

M. Alcamí, F. Martín, I. Tavernelli, 2012 .

Self-interaction corrected density functional theory for the study of intramolecular electron transfer dynamics in radical carbocations.

I. Tavernelli, 2007, The journal of physical chemistry. A.

Microsolvation effects on the excited-state dynamics of protonated tryptophan.

M. Cascella, I. Tavernelli, U. Rothlisberger, 2006, Journal of the American Chemical Society.

Tris-heteroleptic Iridium Complexes Based on Cyclometalated Ligands with Different Cores.

I. Tavernelli, L. Male, E. Baranoff, 2017, Inorganic chemistry.

CT-MQC – a coupled-trajectory mixed quantum/classical method including nonadiabatic quantum coherence effects

Basile F. E. Curchod, I. Tavernelli, B. Curchod, 2018, The European Physical Journal B.

Quantum orbital-optimized unitary coupled cluster methods in the strongly correlated regime: Can quantum algorithms outperform their classical equivalents?

Pauline J Ollitrault, P. Barkoutsos, Marco Pistoia, 2019, The Journal of chemical physics.

Optical spectra of Cu(II)-azurin by hybrid TDDFT-molecular dynamics simulations.

Ivano Tavernelli, Ursula Rothlisberger, Michel A Cuendet, 2007, The journal of physical chemistry. B.

Solvent-induced luminescence quenching: static and time-resolved X-ray absorption spectroscopy of a copper(I) phenanthroline complex.

I. Tavernelli, U. Rothlisberger, M. Chergui, 2013, The journal of physical chemistry. A.

The role of Hartree–Fock exchange in the simulation of X-ray absorption spectra: A study of photoexcited [Fe(bpy)3]2+

I. Tavernelli, U. Rothlisberger, M. Chergui, 2013 .

Simulations of X-ray absorption spectra: the effect of the solvent.

I. Tavernelli, U. Rothlisberger, M. Chergui, 2012, Physical chemistry chemical physics : PCCP.

Probing the transition from hydrophilic to hydrophobic solvation with atomic scale resolution

I. Tavernelli, M. Chergui, C. Bressler, 2012 .

X-ray absorption spectroscopy of ground and excited rhenium-carbonyl-diimine complexes: evidence for a two-center electron transfer.

I. Tavernelli, U. Rothlisberger, M. Chergui, 2013, The journal of physical chemistry. A.

Toward scalable simulations of lattice gauge theories on quantum computers

I. Tavernelli, G. Mazzola, Simon V. Mathis, 2020, 2005.10271.

Energy-based descriptors for photo-catalytically active metal–organic framework discovery

Senja Barthel, B. Smit, I. Tavernelli, 2020, Journal of Materials Chemistry A.

TDDFT-Based Spin–Orbit Couplings of 0D, 1D, and 2D Carbon Nanostructures: Static and Dynamical Effects

I. Tavernelli, C. Pignedoli, F. F. D. Carvalho, 2017 .

Prion versus doppel protein misfolding: new insights from replica-exchange molecular dynamics simulations.

I. Tavernelli, U. Rothlisberger, J. Garrec, 2013, Biochemistry.

The charge transfer problem in density functional theory calculations of aqueously solvated molecules.

T. Martínez, I. Tavernelli, C. Isborn, 2013, The journal of physical chemistry. B.

Towards compatibility between ruthenium sensitizers and cobalt electrolytes in dye-sensitized solar cells.

I. Tavernelli, U. Rothlisberger, J. Teuscher, 2013, Angewandte Chemie.

New paradigm in molecular engineering of sensitizers for solar cell applications.

Ivano Tavernelli, Ursula Rothlisberger, Jun-Ho Yum, 2009, Journal of the American Chemical Society.

Vibrational coherence transfer in the intersystem crossing of a di-platinum complex in solution

I. Tavernelli, M. Chergui, G. Auböck, 2018 .

Generalized QM/MM Force Matching Approach Applied to the 11-cis Protonated Schiff Base Chromophore of Rhodopsin.

I. Tavernelli, U. Rothlisberger, P. Campomanes, 2014, Journal of chemical theory and computation.

Digital Quantum Simulations of Spin Models on Hybrid Platform and Near-Term Quantum Processors

A. Chiesa, I. Tavernelli, S. Carretta, 2019, Proceedings.

Solvent rearrangements during the transition from hydrophilic to hydrophobic solvation

I. Tavernelli, U. Rothlisberger, M. Chergui, 2013 .

Multicenter-type corrections to standard DFT exchange and correlation functionals

I. Tavernelli, U. Rothlisberger, I-Chun Lin, 2009 .

X-ray absorption spectroscopy of ground and excited Rhenium-carbonyl-diimine com- plexes: Evidence for a two-centre electron transfer: Supplementary Information

I. Tavernelli, U. Rothlisberger, M. Chergui, 2012 .

Doping in garnet-type electrolytes: Kinetic and thermodynamic effects from molecular dynamics simulations

T. Laino, I. Tavernelli, Aris Marcolongo, 2019, Physical Review Materials.

A simple approach to room temperature phosphorescent allenylidene complexes.

I. Tavernelli, U. Rothlisberger, M. Grätzel, 2012, Angewandte Chemie.

Quantum algorithms for grid-based variational time evolution

Pauline J Ollitrault, I. Tavernelli, F. Tacchino, 2022, 2203.02521.

Coarse-grained intermolecular interactions on quantum processors

J. Crain, P. Barkoutsos, I. Tavernelli, 2021, Physical Review A.

Sector length distributions of graph states

D. Bruß, H. Kampermann, D. Loss, 2022 .

Algorithmic Phases in Variational Quantum Ground-State Preparation

G. Carleo, I. Tavernelli, G. Mazzola, 2022, 2205.06278.

A wavelet analysis for the X-ray absorption spectra of molecules.

I. Tavernelli, U. Rothlisberger, M. Chergui, 2013, The Journal of chemical physics.

Universal steps in quantum dynamics with time-dependent potential-energy surfaces: Beyond the Born-Oppenheimer picture

Á. Rubio, I. Tavernelli, G. Albareda, 2015, 1512.08531.

Universal Steps Guiding the Branching of the Nuclear Probability Density over Nonadiabatic Electronic Transitions

Á. Rubio, I. Tavernelli, G. Albareda, 2015 .

One-particle Green's functions from the quantum equation of motion algorithm

N. Marzari, Pauline J Ollitrault, I. Tavernelli, 2022, Physical Review Research.

Ancilla-free implementation of generalized measurements for qubits embedded in a qudit space

P. Barkoutsos, I. Tavernelli, F. Tacchino, 2022, Physical Review Research.

Extended wavefunctions for the Variational Quantum Eigensolver

Pauline J Ollitrault, P. Barkoutsos, I. Tavernelli, 2019, Quantum Information and Measurement (QIM) V: Quantum Technologies.

On Hitting Times for General Quantum Markov Processes

I. Tavernelli, F. Tacchino, Lorenzo Laneve, 2022, ArXiv.

Observation of "ionic lock" formation in molecular dynamics simulations of wild-type beta 1 and beta 2 adrenergic receptors.

Stefano Vanni, Marilisa Neri, Ivano Tavernelli, 2009, Biochemistry.

Phenomenological Theory of Variational Quantum Ground-State Preparation

G. Carleo, I. Tavernelli, G. Mazzola, 2022, 2205.06278.

Phenomenological theory of variational quantum ground-state preparation

G. Carleo, I. Tavernelli, G. Mazzola, 2022, Physical Review Research.

DNA structural distortions induced by ruthenium-arene anticancer compounds.

I. Tavernelli, U. Rothlisberger, C. Gossens, 2008, Journal of the American Chemical Society.

Influence of Hydrogen-Bonding Substituents on the Cytotoxicity of RAPTA Compounds

I. Tavernelli, U. Rothlisberger, P. Dyson, 2006 .

Binding of Organometallic Ruthenium(II) and Osmium(II) Complexes to an Oligonucleotide: A Combined Mass Spectrometric and Theoretical Study

I. Tavernelli, U. Rothlisberger, R. Scopelliti, 2005 .

Selectivity in single-molecule reactions by tip-induced redox chemistry

I. Tavernelli, L. Gross, J. Repp, 2022, Science.

Cold-ion spectroscopy reveals the intrinsic structure of a decapeptide.

I. Tavernelli, U. Rothlisberger, M. Doemer, 2011, Angewandte Chemie.

Towards universal gate synthesis and error correction in transmon qudits

A. Chiesa, I. Tavernelli, S. Carretta, 2022, 2212.04496.

Weakly Bonded Complexes of Aliphatic and Aromatic Carbon Compounds Described with Dispersion Corrected Density Functional Theory.

O. A. von Lilienfeld, I. Tavernelli, U. Rothlisberger, 2007, Journal of chemical theory and computation.

Molecular nanomagnets with competing interactions as optimal units for qudit-based quantum computation

A. Chiesa, I. Tavernelli, P. Santini, 2022, Physical Review Research.

Towards material design applications in a quantum computer

Igor M. Sokolov, Ivano Tavernelli, Stefan Woerner, 2020 .

Structure-property relationships based on Hammett constants in cyclometalated iridium(III) complexes: their application to the design of a fluorine-free FIrPic-like emitter.

Ivano Tavernelli, Ursula Rothlisberger, Rosario Scopelliti, 2014, Dalton transactions.

Structural and Energetic Properties of Organometallic Ruthenium(II) Diamine Anticancer Compounds and Their Interaction with Nucleobases.

I. Tavernelli, U. Rothlisberger, C. Gossens, 2007, Journal of chemical theory and computation.

Influence of halogen atoms on a homologous series of bis-cyclometalated iridium(III) complexes.

I. Tavernelli, U. Rothlisberger, M. Grätzel, 2012, Inorganic chemistry.

Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes.

I. Tavernelli, Y. Tateyama, J. Blumberger, 2005, The Journal of chemical physics.

Electronic structure and solvation of copper and silver ions: a theoretical picture of a model aqueous redox reaction.

I. Tavernelli, J. Blumberger, R. Vuilleumier, 2004, Journal of the American Chemical Society.

Probing the transition from hydrophilic to hydrophobic solvation with atomic scale resolution.

I. Tavernelli, M. Chergui, P. Beaud, 2011, Journal of the American Chemical Society.

The solvent shell structure of aqueous iodide: X-ray absorption spectroscopy and classical, hybrid QM/MM and full quantum molecular dynamics simulations

I. Tavernelli, M. Chergui, C. Bressler, 2010 .

Vibrational coherence transfer in the ultrafast intersystem crossing of a diplatinum complex in solution

H. Gray, I. Tavernelli, M. Chergui, 2018, Proceedings of the National Academy of Sciences.

Charge Separation and Charge Carrier Mobility in Photocatalytic Metal‐Organic Frameworks

B. Smit, I. Tavernelli, K. Jablonka, 2020, Advanced Functional Materials.

Probing wavepacket dynamics using ultrafast x-ray spectroscopy

I. Tavernelli, U. Rothlisberger, M. Chergui, 2015 .

Acid-induced degradation of phosphorescent dopants for OLEDs and its application to the synthesis of tris-heteroleptic iridium(III) bis-cyclometalated complexes.

I. Tavernelli, U. Rothlisberger, M. Grätzel, 2012, Inorganic chemistry.

Theoretical Rationalization of the Emission Properties of Prototypical Cu(I)-Phenanthroline Complexes.

I. Tavernelli, U. Rothlisberger, T. Penfold, 2015, The journal of physical chemistry. A.

Probing the electronic and geometric structure of ferric and ferrous myoglobins in physiological solutions by Fe K-edge absorption spectroscopy.

I. Tavernelli, U. Rothlisberger, M. Chergui, 2014, Physical chemistry chemical physics : PCCP.

Core spin-polarization correction in pseudopotential-based electronic structure calculations

I. Tavernelli, U. Rothlisberger, O. Yazyev, 2005 .

Improving Variational Quantum Optimization using CVaR

Giacomo Nannicini, Ivano Tavernelli, Stefan Woerner, 2019, Quantum.

Role of electron-nuclear coupled dynamics on charge migration induced by attosecond pulses in glycine

F. Martín, I. Tavernelli, P. Decleva, 2017 .

Assessing the Nature of Chiral-Induced Spin Selectivity by Magnetic Resonance

A. Chiesa, I. Tavernelli, P. Santini, 2021, The journal of physical chemistry letters.

Dynamic properties of monomeric insect erythrocruorin III from Chironomus thummi-thummi: relationships between structural flexibility and functional complexity.

I. Tavernelli, E. D. Di Iorio, W. Yu, 1997, Biophysical journal.

Attosecond Pump-Probe Spectroscopy of Charge Dynamics in Tryptophan.

F. Martín, F. Frassetto, M. Nisoli, 2018, The journal of physical chemistry letters.

Photodynamics of Lys+-Trp protein motifs: hydrogen bonds ensure photostability.

I. Tavernelli, U. Rothlisberger, M. Doemer, 2013, Faraday discussions.

Application of quantum machine learning using the quantum kernel algorithm on high energy physics analysis at the LHC

Jennifer R. Glick, Samuel Yen-Chi Chen, J. Lykken, 2021, Physical Review Research.

Photooxidation and photoaquation of iron hexacyanide in aqueous solution: A picosecond X-ray absorption study

I. Tavernelli, U. Rothlisberger, M. Chergui, 2014, Structural dynamics.

A quantum dynamics study of the ultrafast relaxation in a prototypical Cu(I)-phenanthroline.

I. Tavernelli, U. Rothlisberger, M. Chergui, 2014, The journal of physical chemistry. A.

Quantum optimization using variational algorithms on near-term quantum devices

Andrew W. Cross, Ivano Tavernelli, Kristan Temme, 2017, Quantum Science and Technology.

Ab Initio Transcorrelated Method enabling accurate Quantum Chemistry on near-term Quantum Hardware

A. Alavi, I. Tavernelli, Werner Dobrautz, 2023, 2303.02007.

A hybrid quantum-classical method for electron-phonon systems

I. Tavernelli, E. Demler, T. Neupert, 2023, Communications Physics.

Quantum neural networks force fields generation

S. Vallecorsa, I. Tavernelli, F. Tacchino, 2022, Mach. Learn. Sci. Technol..

Ultrafast nonadiabatic fragmentation dynamics of doubly charged uracil in a gas phase.

R Vuilleumier, M. Alcamí, F. Martín, 2011, Physical review letters.

Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr

O. A. von Lilienfeld, O. A. V. Lilienfeld, I. Tavernelli, 2007 .

Redox Properties of Native and Damaged DNA from Mixed Quantum Mechanical/Molecular Mechanics Molecular Dynamics Simulations.

I. Tavernelli, U. Rothlisberger, Polydefkis Diamantis, 2020, Journal of chemical theory and computation.

Vertical Ionization Energies and Electron Affinities of Native and Damaged DNA Bases, Nucleotides, and Pairs from Density Functional Theory Calculations: Model Assessment and Implications for DNA Damage Recognition and Repair.

I. Tavernelli, U. Rothlisberger, Polydefkis Diamantis, 2019, Journal of chemical theory and computation.

Quantum equilibration of the double-proton transfer in a model system porphine.

I. Tavernelli, J. M. Bofill, I. P. R. Moreira, 2020, Physical chemistry chemical physics : PCCP.

Quantum equilibration of a model system Porphine

I. Tavernelli, J. M. Bofill, I. P. R. Moreira, 2019, 1910.05982.

Theoretical investigation of the ultrafast dissociation of ionised biomolecules immersed in water: direct and indirect effects.

M. Alcamí, F. Martín, I. Tavernelli, 2010, Mutation research.

Quantum anomaly detection in the latent space of proton collision events at the LHC

M. Pierini, G. Dissertori, S. Vallecorsa, 2023, ArXiv.

Quantum orbital-optimized unitary coupled cluster methods in the strongly correlated regime: Can quantum algorithms outperform their classical equivalents?

P. Barkoutsos, Marco Pistoia, I. Tavernelli, 2019, The Journal of chemical physics.

Orders of magnitude reduction in the computational overhead for quantum many-body problems on quantum computers via an exact transcorrelated method

A. Alavi, I. Tavernelli, Werner Dobrautz, 2022, 2201.03049.

Nonunitary Operations for Ground-State Calculations in Near-Term Quantum Computers.

Ivano Tavernelli, Guglielmo Mazzola, Pauline Ollitrault, 2019, Physical review letters.

Quantum-optimal-control-inspired ansatz for variational quantum algorithms

A. Blais, P. Barkoutsos, I. Tavernelli, 2020, 2008.01098.

A quantum computing implementation of nuclearelectronic orbital (NEO) theory: Toward an exact pre-Born-Oppenheimer formulation of molecular quantum systems.

J. Crain, I. Tavernelli, A. Broo, 2023, The Journal of chemical physics.

Variational optimization of effective atom centered potentials for molecular properties.

Ivano Tavernelli, Ursula Rothlisberger, Daniel Sebastiani, 2005, The Journal of chemical physics.

Extending the reach of quantum computing for materials science with machine learning potentials

I. Tavernelli, G. Mazzola, F. Tacchino, 2022, AIP Advances.

Hardware-Tailored Diagonalization Circuits

P. Barkoutsos, I. Tavernelli, I. O. Sokolov, 2022, 2203.03646.

Molecular Quantum Dynamics: A Quantum Computing Perspective.

I. Tavernelli, Alexander Miessen, Pauline J. Ollitrault, 2021, Accounts of chemical research.

Simulating Static and Dynamic Properties of Magnetic Molecules with Prototype Quantum Computers

A. Chiesa, I. Tavernelli, S. Carretta, 2021, Magnetochemistry.

Quantum algorithms for quantum dynamics: A performance study on the spin-boson model

I. Tavernelli, Alexander Miessen, Pauline J. Ollitrault, 2021, Physical Review Research.

Gauge-invariant quantum circuits for U (1) and Yang-Mills lattice gauge theories

I. Tavernelli, G. Mazzola, Simon V. Mathis, 2021, Physical Review Research.

Learning to measure: adaptive informationally complete POVMs for near-term quantum algorithms

P. Barkoutsos, I. Tavernelli, S. Maniscalco, 2021 .

Learning to Measure: Adaptive Informationally Complete Generalized Measurements for Quantum Algorithms

P. Barkoutsos, I. Tavernelli, S. Maniscalco, 2021, PRX Quantum.

Algorithmic Error Mitigation Scheme for Current Quantum Processors

Ivano Tavernelli, Titus Neupert, Panagiotis Kl. Barkoutsos, 2020, Quantum.

Effective calculation of the Green's function in the time domain on near-term quantum processors

N. Marzari, I. Tavernelli, F. Tacchino, 2022, Physical Review Research.

Quantum HF/DFT-embedding algorithms for electronic structure calculations: Scaling up to complex molecular systems.

P. Barkoutsos, I. Tavernelli, Pauline J. Ollitrault, 2020, The Journal of chemical physics.

Resource-efficient quantum algorithm for protein folding

Ivano Tavernelli, Stefan Woerner, Panagiotis Kl. Barkoutsos, 2019, npj Quantum Information.

Quantum algorithms for quantum dynamics

I. Tavernelli, F. Tacchino, Alexander Miessen, 2022, Nature Computational Science.

Nonadiabatic Molecular Quantum Dynamics with Quantum Computers.

I. Tavernelli, G. Mazzola, Pauline J. Ollitrault, 2020, Physical review letters.

Quantum machine learning framework for virtual screening in drug discovery: a prospective quantum advantage

I. Tavernelli, F. Tacchino, E. Şahin, 2022, Mach. Learn. Sci. Technol..

Optimizing qubit resources for quantum chemistry simulations in second quantization on a quantum computer

Ivano Tavernelli, Peter Staar, Andreas Fuhrer, 2015, 1510.04048.

Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry.

M. E. Casida, I. Tavernelli, U. Rothlisberger, 2008, The Journal of chemical physics.

Quantum hardware simulating four-dimensional inelastic neutron scattering

A. Chiesa, D. Gerace, S. Carretta, 2018, Nature Physics.

Quantum modeling of ultrafast photoinduced charge separation

I. Tavernelli, C. Rozzi, F. Troiani, 2017, Journal of physics. Condensed matter : an Institute of Physics journal.

Simulating a ring-like Hubbard system with a quantum computer

P. Barkoutsos, I. Tavernelli, T. Neupert, 2021, Physical Review Research.

Fermionic Hamiltonians for quantum simulations: a general reduction scheme

Ivano Tavernelli, Matthias Troyer, Panagiotis Kl. Barkoutsos, 2017, 1706.03637.

Unravelling physics beyond the standard model with classical and quantum anomaly detection

M. Pierini, S. Vallecorsa, P. Barkoutsos, 2023, Mach. Learn. Sci. Technol..

Resource-efficient quantum algorithm for protein folding

P. Barkoutsos, Stefan Woerner, I. Tavernelli, 2021, npj Quantum Information.

Quantum algorithm for alchemical optimization in material design†

P. Barkoutsos, Stefan Woerner, I. Tavernelli, 2020, Chemical science.

Microcanonical and finite-temperature ab initio molecular dynamics simulations on quantum computers

P. Barkoutsos, I. Tavernelli, G. Mazzola, 2020, 2008.08144.

Quantum equation of motion for computing molecular excitation energies on a noisy quantum processor

J. Gambetta, S. Sheldon, A. Mezzacapo, 2019, Physical Review Research.

A study of the pulse-based variational quantum eigensolver on cross-resonance based hardware

P. Barkoutsos, I. Tavernelli, Bibek Pokharel, 2023, 2303.02410.

Quantum Embedding Method for the Simulation of Strongly Correlated Systems on Quantum Computers

I. Tavernelli, Fabijan Pavošević, A. Rubio, 2023, The journal of physical chemistry letters.

Improving readout in quantum simulations with repetition codes

James R. Wootton, P. Barkoutsos, I. Tavernelli, 2021, Quantum Science and Technology.

A proposal for using molecular spin qudits as quantum simulators of light–matter interactions

A. Chiesa, I. Tavernelli, S. Carretta, 2021, 2103.09706.

Variational Learning for Quantum Artificial Neural Networks

C. Macchiavello, P. Barkoutsos, I. Tavernelli, 2021, IEEE Transactions on Quantum Engineering.

Deterministic algorithms for compiling quantum circuits with recurrent patterns

Davide Ferrari, I. Tavernelli, M. Amoretti, 2021, Quantum Information Processing.

Variational learning for quantum artificial neural networks

Ivano Tavernelli, Chiara Macchiavello, Daniele Bajoni, 2020, 2020 IEEE International Conference on Quantum Computing and Engineering (QCE).

Quantum implementation of an artificial feed-forward neural network

C. Macchiavello, P. Barkoutsos, I. Tavernelli, 2019, Quantum Science and Technology.

Variational quantum simulation of ultrastrong light-matter coupling

A. Blais, P. Barkoutsos, I. Tavernelli, 2019, 1909.08640.

Quantum hardware simulating four-dimensional inelastic neutron scattering

A. Chiesa, I. Tavernelli, S. Carretta, 2019, Nature Physics.

Entanglement Generation in Superconducting Qubits Using Holonomic Operations

Ivano Tavernelli, Panagiotis Kl. Barkoutsos, Daniel J. Egger, 2018, Physical Review Applied.

Algorithmic Phases in Variational Quantum Ground-State Preparation

G. Carleo, I. Tavernelli, G. Mazzola, 2022 .

Ab Initio Transcorrelated Method enabling accurate Quantum Chemistry on near-term Quantum Hardware

A. Alavi, I. Tavernelli, Werner Dobrautz, 2023, 2303.02007.

Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa

M. Cascella, I. Tavernelli, U. Rothlisberger, 2006, Proceedings of the National Academy of Sciences.

TDDFT and Quantum-Classical Dynamics: A Universal Tool Describing the Dynamics of Matter

E. Gross, I. Tavernelli, B. Curchod, 2020, Handbook of Materials Modeling.

TDDFT and quantum-classical dynamics : a universal tool describing the dynamics of matter.

Basile F. E. Curchod, E. Gross, I. Tavernelli, 2018 .

Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm-Dancoff approximation and beyond.

Basile F. E. Curchod, I. Tavernelli, U. Rothlisberger, 2010, The Journal of chemical physics.

Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional-theory approach

Basile F. E. Curchod, I. Tavernelli, U. Rothlisberger, 2010 .

Non-adiabatic Dynamics Using Time-Dependent Density Functional Theory: assessing the Coupling Strengths

I. Tavernelli, U. Rothlisberger, E. Tapavicza, 2009 .

Nonadiabatic coupling vectors within linear response time-dependent density functional theory.

I. Tavernelli, U. Rothlisberger, E. Tapavicza, 2009, The Journal of chemical physics.

Insights into the Electronic Properties and Charge Transfer Mechanism of a Porphyrin Ruthenium-Based Metal–Organic Framework

B. Smit, I. Tavernelli, G. Capano, 2020 .

Rhodopsin Absorption from First Principles: Bypassing Common Pitfalls.

Ivano Tavernelli, Ursula Rothlisberger, Pablo Campomanes, 2013, Journal of chemical theory and computation.

Ionization and fragmentation of water clusters by fast highly charged ions

A. Cassimi, M. Alcamí, F. Martín, 2009 .

Decoherence, control and attosecond probing of XUV-induced charge migration in biomolecules. A theoretical outlook.

F. Martín, I. Tavernelli, D. Ayuso, 2016, Faraday discussions.

Nonadiabatic molecular dynamics simulations: synergies between theory and experiments.

I. Tavernelli, 2015, Accounts of chemical research.

Nonadiabatic Molecular Dynamics Based on Trajectories

Basile F. E. Curchod, Ivano Tavernelli, Felipe Franco de Carvalho, 2013, Entropy.

X-ray spectroscopic study of solvent effects on the ferrous and ferric hexacyanide anions.

I. Tavernelli, U. Rothlisberger, M. Chergui, 2014, The journal of physical chemistry. A.

On the self-interference in electron scattering: Copenhagen, Bohmian and geometrical interpretations of quantum mechanics

I. Tavernelli, 2017, Annals of Physics.

Predicting Novel Binding Modes of Agonists to β Adrenergic Receptors Using All-Atom Molecular Dynamics Simulations

Stefano Vanni, Marilisa Neri, Ivano Tavernelli, 2011, PLoS Comput. Biol..

Computational study of thymine dimer radical anion splitting in the self-repair process of duplex DNA.

Ivano Tavernelli, Ursula Rothlisberger, Teodoro Laino, 2008, Journal of the American Chemical Society.

Role of aggregation in rhodopsin signal transduction.

I. Tavernelli, S. Vanni, U. Rothlisberger, 2010, Biochemistry.

Ultrafast nonadiabatic fragmentation dynamics of biomolecules

M. Alcamí, F. Martín, I. Tavernelli, 2014 .

Early stages of radiation damage in graphite and carbon nanostructures: A first-principles molecular dynamics study

I. Tavernelli, U. Rothlisberger, O. Yazyev, 2007, cond-mat/0703655.

Nuclear quantum effects in electronic (non)adiabatic dynamics

G. Ciccotti, I. Tavernelli, F. Agostini, 2018, The European Physical Journal B.

Ab initio-driven trajectory-based nuclear quantum dynamics in phase space

Ivano Tavernelli, I. Tavernelli, 2013 .

Charge migration in photo-ionized aromatic amino acids

F. Martín, M. Nisoli, I. Tavernelli, 2019, Philosophical Transactions of the Royal Society A.

Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory

I. Tavernelli, U. Rothlisberger, B. Curchod, 2013 .

Binding of organometallic ruthenium(II) anticancer compounds to nucleobases: a computational study.

I. Tavernelli, U. Rothlisberger, C. Gossens, 2009, The journal of physical chemistry. A.

Probing Molecular Excited States by Atomic Force Microscopy.

M. Persson, I. Tavernelli, N. Moll, 2020, Physical review letters.

Importance of van der Waals interactions in liquid water.

A. Seitsonen, I. Tavernelli, U. Rothlisberger, 2009, Journal of Physical Chemistry B.

Predicting noncovalent interactions between aromatic biomolecules with London-dispersion-corrected DFT.

O. A. V. Lilienfeld, I. Tavernelli, U. Rothlisberger, 2007, The journal of physical chemistry. B.

Optical absorption properties of metal-organic frameworks: solid state versus molecular perspective.

B. Smit, I. Tavernelli, C. Corminboeuf, 2020, Physical chemistry chemical physics : PCCP.

Rational design of organo-ruthenium anticancer compounds

I. Tavernelli, U. Rothlisberger, C. Gossens, 2005 .

A conserved protonation-induced switch can trigger "ionic-lock" formation in adrenergic receptors.

Stefano Vanni, Marilisa Neri, Ivano Tavernelli, 2010, Journal of molecular biology.

In situ parameterisation of SCC-DFTB repulsive potentials by iterative Boltzmann inversion

I. Tavernelli, U. Rothlisberger, M. Doemer, 2013 .

Ultrafast anisotropic x-ray scattering in the condensed phase

I. Tavernelli, U. Rothlisberger, M. Chergui, 2012 .

Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine.

I. Tavernelli, U. Rothlisberger, B. Curchod, 2015, Chemphyschem : a European journal of chemical physics and physical chemistry.

Intricacies of Describing Weak Interactions Involving Halogen Atoms within Density Functional Theory.

Ivano Tavernelli, Ursula Rothlisberger, I. Tavernelli, 2013, Journal of chemical theory and computation.

Study of the redox properties of singlet and triplet Tris(2,2'-bipyridine)ruthenium(II) ([Ru(bpy)3]2+) in aqueous solution by full quantum and mixed quantum/classical molecular dynamics simulations.

Jérôme F Gonthier, I. Tavernelli, U. Rothlisberger, 2014, The journal of physical chemistry. B.

Orders of magnitude increased accuracy for quantum many-body problems on quantum computers via an exact transcorrelated method

A. Alavi, I. Tavernelli, Werner Dobrautz, 2023, Physical Review Research.

Editorial: Quantum Information and Quantum Computing for Chemical Systems

S. Kais, K. Kowalski, Jiangfeng Du, 2021, Frontiers in Physics.

Diabatic free energy curves and coordination fluctuations for the aqueous Ag+Ag2+ redox couple: a biased Born-Oppenheimer molecular dynamics investigation.

Michiel Sprik, Ivano Tavernelli, Jochen Blumberger, 2006, The Journal of chemical physics.

Electron localization dynamics in the triplet excited state of [Ru(bpy)3]2+ in aqueous solution.

I. Tavernelli, U. Rothlisberger, M. Chergui, 2010, Chemistry.

Protein dynamics, thermal stability, and free-energy landscapes: a molecular dynamics investigation.

Ivano Tavernelli, I. Tavernelli, S. Cotesta, 2003, Biophysical journal.

The interplay between protein dynamics and frustration of non-bonded interactions as revealed by molecular dynamics simulations

I. Tavernelli, E. E. Iorio, 2001 .

Quantum Generative Adversarial Networks For Anomaly Detection In High Energy Physics

S. Vallecorsa, I. Tavernelli, F. Tacchino, 2023, 2304.14439.

Bohmian Approaches to Non‐Adiabatic Molecular Dynamics

I. Tavernelli, G. Albareda, 2020 .

Photophysics of a copper phenanthroline elucidated by trajectory and wavepacket-based quantum dynamics: a synergetic approach.

I. Tavernelli, M. Chergui, T. Penfold, 2017, Physical chemistry chemical physics : PCCP.

Conditional Born-Oppenheimer Dynamics: Quantum Dynamics Simulations for the Model Porphine.

Á. Rubio, I. Tavernelli, F. Illas, 2015, The journal of physical chemistry letters.

Quantum Computing for High-Energy Physics: State of the Art and Challenges. Summary of the QC4HEP Working Group

Jad C. Halimeh, A. D. Meglio, D. Lucchesi, 2023, 2307.03236.

Quantum data learning for quantum simulations in high-energy physics

K. Terashi, I. Tavernelli, F. Tacchino, 2023, Physical Review Research.

Optimizing Quantum Classification Algorithms on Classical Benchmark Datasets

P. Barkoutsos, I. Tavernelli, F. Tacchino, 2023, Entropy.

Towards quantum-enabled cell-centric therapeutics

Tanvi P. Gujarati, Joseph A. Morrone, S. Basu, 2023, 2307.05734.

Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory.

I. Tavernelli, U. Rothlisberger, C. Altucci, 2017, The journal of physical chemistry. A.

Photophysics and photochemistry of a DNA-protein cross-linking model: a synergistic approach combining experiments and theory.

R. Velotta, I. Tavernelli, C. Altucci, 2014, The journal of physical chemistry. B.

On nonadiabatic coupling vectors in time-dependent density functional theory.

I. Tavernelli, U. Rothlisberger, B. Curchod, 2009, The Journal of chemical physics.

Mixed quantum mechanical/molecular mechanical (QM/MM) simulations of adiabatic and nonadiabatic ultrafast phenomena.

I. Tavernelli, S. Vanni, U. Rothlisberger, 2011, Chimia.

A vibronic coupling hamiltonian to describe the ultrafast excited state dynamics of a Cu(i)-phenanthroline complex.

I. Tavernelli, T. Penfold, G. Capano, 2014, Chimia.

NMR solvent shifts of adenine in aqueous solution from hybrid QM/MM molecular dynamics simulations.

I. Tavernelli, U. Rothlisberger, C. Gossens, 2007, The journal of physical chemistry. B.

Dynamics of RNase-A and S-protein: a molecular dynamics simulation of the transition toward a folding intermediate.

I. Tavernelli, S. Cotesta, E. D. Di Iorio, 2003, Biophysical journal.

Molecular Engineering of a Fluorene Donor for Dye-Sensitized Solar Cells

I. Tavernelli, U. Rothlisberger, J. Teuscher, 2013 .

In Situ Mapping of the Molecular Arrangement of Amphiphilic Dye Molecules at the TiO₂ Surface of Dye-Sensitized Solar Cells.

F. Stellacci, I. Tavernelli, U. Rothlisberger, 2015, ACS applied materials & interfaces.

Combined QM/MM and classical molecular dynamics study of [Ru(bpy)3]2+ in water.

I. Tavernelli, U. Rothlisberger, M. Moret, 2009, The journal of physical chemistry. B.

Enhanced sampling molecular dynamics identifies PrP(Sc) structures harboring a C-terminal β-core.

I. Tavernelli, U. Rothlisberger, J. Garrec, 2012, Biochemistry.

Two Misfolding Routes for the Prion Protein around pH 4.5

Ivano Tavernelli, Ursula Rothlisberger, Julian Garrec, 2013, PLoS Comput. Biol..

Unravelling the Potential for Dithienopyrrole Sensitizers in Dye-Sensitized Solar Cells

I. Tavernelli, U. Rothlisberger, J. Teuscher, 2013 .

Nonadiabatic dynamics with intersystem crossings: A time-dependent density functional theory implementation.

I. Tavernelli, F. F. D. Carvalho, F. Franco de Carvalho, 2015, The Journal of chemical physics.

Ab initio molecular dynamics for molecules with variable numbers of electrons.

Michiel Sprik, Ivano Tavernelli, Rodolphe Vuilleumier, 2002, Physical review letters.

Local control theory using trajectory surface hopping and linear-response time-dependent density functional theory.

I. Tavernelli, U. Rothlisberger, B. Curchod, 2013, Chimia.

From Vlasov-Poisson to Schrödinger-Poisson: Dark matter simulation with a quantum variational time evolution algorithm

S. Borgani, I. Tavernelli, F. Tacchino, 2023, Physical Review Research.

Quantum chemistry algorithms for efficient quantum computing

Ivano Tavernelli, Panagiotis Kl. Barkoutsos, Stefan Filipp, 2018 .

Gravitational Quantum Dynamics: A Geometrical Perspective

I. Tavernelli, 2021, Foundations of Physics.

Towards quantum-enabled cell-centric therapeutics

Tanvi P. Gujarati, Joseph A. Morrone, S. Basu, 2023, 2307.05734.

On the Geometrization of Quantum Mechanics

I. Tavernelli, 2015, 1510.06330.

Integrating computational methods to retrofit enzymes to synthetic pathways

Elizabeth Brunk, Ivano Tavernelli, Ursula Rothlisberger, 2012, Biotechnology and bioengineering.

Universal Qudit Gate Synthesis for Transmons

A. Chiesa, I. Tavernelli, S. Carretta, 2022, PRX Quantum.

Shor–Laflamme distributions of graph states and noise robustness of entanglement

D. Bruß, H. Kampermann, D. Loss, 2022, Journal of Physics A: Mathematical and Theoretical.

Cover Picture: Electron Localization Dynamics in the Triplet Excited State of [Ru(bpy)3]2+ in Aqueous Solution (Chem. Eur. J. 20/2010)

I. Tavernelli, U. Rothlisberger, M. Chergui, 2010 .

On Hitting Times for General Quantum Markov Processes

I. Tavernelli, F. Tacchino, Lorenzo Laneve, 2022, Quantum.

Time-dependent density functional theory molecular dynamics simulation of doubly charged uracil in gas phase

Ivano Tavernelli, Ursula Rothlisberger, Marie-Pierre Gaigeot, 2014 .

Local control theory in trajectory-based nonadiabatic dynamics

Basile F. E. Curchod, I. Tavernelli, U. Rothlisberger, 2011 .

On the proton transfer mechanism in ammonia-bridged 7-hydroxyquinoline: a TDDFT molecular dynamics study.

I. Tavernelli, U. Rothlisberger, M. Guglielmi, 2009, Physical chemistry chemical physics : PCCP.

Structural and Energetic Properties of Organometallic Ruthenium(II) Diamine Anticancer Compounds and Their Interaction with Nucleobases.

I. Tavernelli, U. Rothlisberger, C. Gossens, 2007, Journal of chemical theory and computation.

Quantum mechanical/molecular mechanical (QM/MM) car-parrinello simulations in excited states

I. Tavernelli, U. Rothlisberger, E. Tapavicza, 2005 .

Benchmarking Adaptive Quantum Circuit Optimization Algorithms for Quantum Chemistry

V. Dunjko, I. Tavernelli, X. Bonet-Monroig, 2023, 2023 IEEE International Conference on Quantum Computing and Engineering (QCE).

Decoherence, control and attosecond probing of XUV-induced charge migration in biomolecules. A theoretical outlook.

F. Martín, I. Tavernelli, D. Ayuso, 2016, Faraday discussions.

Structure-property relationships based on Hammett constants in cyclometalated iridium(III) complexes: their application to the design of a fluorine-free FIrPic-like emitter.

Basile F. E. Curchod, I. Tavernelli, U. Rothlisberger, 2014, Dalton transactions.

Spin-Flip Unitary Coupled Cluster Method: Toward Accurate Description of Strong Electron Correlation on Quantum Computers.

I. Tavernelli, Fabijan Pavošević, A. Rubio, 2023, The journal of physical chemistry letters.

Nonadiabatic Nuclear-Electron Dynamics: A Quantum Computing Approach.

J. Crain, I. Tavernelli, L. Tornberg, 2023, Journal of Physical Chemistry Letters.

Quantum algorithm for alchemical optimization in material design†

P. Barkoutsos, Stefan Woerner, I. Tavernelli, 2020, Chemical science.

Toward Accurate Post-Born-Oppenheimer Molecular Simulations on Quantum Computers: An Adaptive Variational Eigensolver with Nuclear-Electronic Frozen Natural Orbitals.

I. Tavernelli, Benjamin C. B. Symons, Fabijan Pavovsevi'c, 2023, Journal of chemical theory and computation.

Quantum algorithms for grid-based variational time evolution

I. Tavernelli, F. Tacchino, I. Burghardt, 2022, Quantum.

Pulse variational quantum eigensolver on cross-resonance-based hardware

P. Barkoutsos, I. Tavernelli, Bibek Pokharel, 2023, Physical Review Research.

Entanglement production from scattering of fermionic wave packets: a quantum computing approach

I. Tavernelli, F. Tacchino, Yahui Chai, 2023, 2312.02272.

Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics-Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections.

A. Seitsonen, I. Tavernelli, U. Rothlisberger, 2012, Journal of chemical theory and computation.

Quantum gravity: a geometrical perspective

I. Tavernelli, 2018, 1801.05689.

S ep 2 01 9 Quantum gravity : a geometrical perspective

I. Tavernelli, 2019 .

Symmetry-invariant quantum machine learning force fields

I. Tavernelli, F. Tacchino, O. Kiss, 2023, ArXiv.

Engineered dissipation to mitigate barren plateaus

I. Tavernelli, R. Zambrini, F. Tacchino, 2023, 2310.15037.

A hybrid quantum-classical method for electron-phonon systems

I. Tavernelli, E. Demler, T. Neupert, 2023, Communications Physics.

Aromaticity Reversal Induced by Vibrations in Cyclo[16]carbon

I. Tavernelli, Max Rossmannek, Igor Rončević, 2023, Journal of the American Chemical Society.

On-surface synthesis of a doubly anti-aromatic carbon allotrope

I. Tavernelli, Yueze Gao, Max Rossmannek, 2023, Nature.

Solvent-induced luminescence quenching: static and time-resolved X-ray absorption spectroscopy of a copper(I) phenanthroline complex.

I. Tavernelli, U. Rothlisberger, M. Chergui, 2013, The journal of physical chemistry. A.

Erratum: Local control theory in trajectory-based nonadiabatic dynamics (Physical Review A - Atomic, Molecular, and Optical Physics)

Basile F. E. Curchod, I. Tavernelli, U. Rothlisberger, 2012 .

Ultrafast fragmentation of highly-excited doubly-ionized deoxyribose: role of the liquid water environment.

I. Tavernelli, M. Gaigeot, R. Vuilleumier, 2024, Physical chemistry chemical physics : PCCP.

Proton Collision on Deoxyribose Originating from Doubly Ionized Water Molecule Dissociation.

I. Tavernelli, M. Gaigeot, R. Vuilleumier, 2018, The journal of physical chemistry. A.