Publications by Ivano Tavernelli

Dual-frame optimization for informationally complete quantum measurements

Randomized measurement protocols such as classical shadows represent powerful resources for quantum technologies, with applications ranging from quantum state characterization and process tomography to machine learning and error mitigation. Recently, the n ...

2024

Phenomenological theory of variational quantum ground-state preparation

Ivano Tavernelli, Giuseppe Carleo

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 ...

Amer Physical Soc2023

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

Berend Smit, Ivano Tavernelli, Anne-Clémence Corminboeuf, 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

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

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 ...

Royal Society of Chemistry2020

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

Berend Smit, Ivano Tavernelli, Gloria Capano, Maria Fumanal Quintana, Andres Adolfo Ortega Guerrero

2020

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

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

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

Majed Chergui, Ivano Tavernelli, Gloria Capano, Gerald Auböck, Roberto Monni

National Academy of Sciences2018