Publications de Ivano Tavernelli

Phenomenological theory of variational quantum ground-state preparation

The variational approach is a cornerstone of computational physics, considering both conventional and quantum computing computational platforms. The variational quantum eigensolver algorithm aims to prepare the ground state of a Hamiltonian exploiting para ...

College Pk2023

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

Ursula Röthlisberger, Ivano Tavernelli, Polydefkis Diamantis

The redox properties of two large DNA fragments composed of 39 base pairs, differing only by an 8-oxoguanine (8oxoG) defect replacing a guanine (G), were investigated in physiological conditions using mixed quantum mechanical/molecular mechanical (QM/MM) m ...

AMER CHEMICAL SOC2020

Optical absorption properties of metal-organic frameworks: solid stateversusmolecular perspective

Berend Smit, Ivano Tavernelli, Maria Fumanal Quintana

The vast chemical space of metal and ligand combinations in Transition Metal Complexes (TMCs) gives rise to a rich variety of electronic excited states with local and non-local character such as intra-ligand (IL), metal-centered (MC), metal-to-ligand (MLCT ...

2020

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

Berend Smit, Ivano Tavernelli, Gloria Capano, Maria Fumanal Quintana, Senja Dominique Barthel

Metal–organic frameworks (MOFs) consist of metal nodes that are connected by organic linkers. They are thus highly chemically tunable materials given the broad range of potential linkers and nodes that can be chosen for their synthesis. Their tunability ha ...

2020

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

Berend Smit, Ivano Tavernelli, Kevin Maik Jablonka, Maria Fumanal Quintana

Metal‐organic frameworks (MOFs) are highly versatile materials owing to their vast structural and chemical tunability. These hybrid inorganic–organic crystalline materials offer an ideal platform to incorporate light‐harvesting and catalytic centers and th ...

2020

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

Ursula Röthlisberger, Ivano Tavernelli, Polydefkis Diamantis

To assess the effect of an 8-oxoguanine (8OG) defect base on the vertical ionization energies (VIEs) and electron affinities (VEAs) of DNA, density functional theory calculations were carried out for native and defect DNA bases and nucleotides, as well as ...

2019

Local control theory for superconducting qubits

Ivano Tavernelli, Sara Bonella

In this work, we develop a method to design control pulses for fixed-frequency superconducting qubits coupled via tunable couplers based on local control theory, an approach commonly employed to steer chemical reactions. Local control theory provides an al ...

AMER PHYSICAL SOC2019

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

Ursula Röthlisberger, Ivano Tavernelli, Sara Bonella, Basile Curchod, Mohammadhassan Valadan

We present a detailed study of the excited state properties of 5-benzyluracil (5BU) in the gas phase and in implicit solvent using different electronic structure approaches ranging from time-dependent density functional theory in the linear response regime ...

2017

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

Majed Chergui, Ivano Tavernelli, Thomas James Penfold, Gloria Capano

On-the-fly excited state molecular dynamics is a valuable method for studying non-equilibrium processes in excited states and is beginning to emerge as a mature approach much like its ground state counterparts. In contrast to quantum wavepacket dynamics me ...

Royal Society of Chemistry2017

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Ivano Tavernelli

Dual-frame optimization for informationally complete quantum measurements

Phenomenological theory of variational quantum ground-state preparation

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

Optical absorption properties of metal-organic frameworks: solid stateversusmolecular perspective

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

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

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

Local control theory for superconducting qubits

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

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

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Dual-frame optimization for informationally complete quantum measurements

Phenomenological theory of variational quantum ground-state preparation

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

Optical absorption properties of metal-organic frameworks: solid stateversusmolecular perspective

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

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

Local control theory for superconducting qubits

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

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

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