Ivano Tavernelli
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Explore the profile of Ivano Tavernelli including associated specialties, affiliations and a list of published articles.
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111
Citations
1127
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Recent Articles
1.
Kovyrshin A, Tornberg L, Crain J, Mensa S, Tavernelli I, Broo A
Drug Discov Today
. 2025 Mar;
30(3):104323.
PMID: 40054764
Recent innovations in quantum computing hardware and algorithms have raised expectations that practical, real-world applications are within reach. In this context, we explore the potential impact of quantum computing on...
2.
Battaglia S, Rossmannek M, Rybkin V, Tavernelli I, Hutter J
NPJ Comput Mater
. 2024 Dec;
10(1):297.
PMID: 39712950
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We...
3.
Miller D, Fischer L, Levi K, Kuehnke E, Sokolov I, Barkoutsos P, et al.
npj Quantum Inf
. 2024 Nov;
10(1):122.
PMID: 39583244
A central building block of many quantum algorithms is the diagonalization of Pauli operators. Although it is always possible to construct a quantum circuit that simultaneously diagonalizes a given set...
4.
Gandon A, Baiardi A, Ollitrault P, Tavernelli I
J Chem Theory Comput
. 2024 Jul;
20(14):5951-5963.
PMID: 38967621
We introduce a novel computational framework for excited-state molecular quantum dynamics simulations driven by quantum-computing-based electronic-structure calculations. This framework leverages the fewest-switches surface-hopping method for simulating the nuclear dynamics and...
5.
Herve du Penhoat M, Souchaud A, Rajpal A, Vuilleumier R, Gaigeot M, Tavernelli I, et al.
Phys Chem Chem Phys
. 2024 May;
26(21):15693-15704.
PMID: 38766756
molecular dynamics simulations are used to investigate the fragmentation dynamics following the double ionization of 2-deoxy-D-ribose (DR), a major component in the DNA chain. Different ionization scenarios are considered to...
6.
Dobrautz W, Sokolov I, Liao K, Lopez Rios P, Rahm M, Alavi A, et al.
J Chem Theory Comput
. 2024 May;
20(10):4146-4160.
PMID: 38723159
Quantum computing is emerging as a new computational paradigm with the potential to transform several research fields including quantum chemistry. However, current hardware limitations (including limited coherence times, gate infidelities,...
7.
Albrecht F, Roncevic I, Gao Y, Paschke F, Baiardi A, Tavernelli I, et al.
Science
. 2024 May;
384(6696):677-682.
PMID: 38723091
Molecular rings of carbon atoms (cyclo[]carbons, or C) are excellent benchmarking systems for testing quantum chemical theoretical methods and valuable precursors to other carbon-rich materials. Odd- cyclocarbons, which have been...
8.
Miessen A, Ollitrault P, Tacchino F, Tavernelli I
Nat Comput Sci
. 2024 Jan;
3(1):25-37.
PMID: 38177956
Among the many computational challenges faced across different disciplines, quantum-mechanical systems pose some of the hardest ones and offer a natural playground for the growing field of quantum technologies. In...
9.
Nykanen A, Miller A, Talarico W, Knecht S, Kovyrshin A, Skogh M, et al.
J Chem Theory Comput
. 2023 Dec;
19(24):9269-9277.
PMID: 38081802
Nuclear quantum effects such as zero-point energy and hydrogen tunneling play a central role in many biological and chemical processes. The nuclear-electronic orbital (NEO) approach captures these effects by treating...
10.
Roncevic I, Leslie F, Rossmannek M, Tavernelli I, Gross L, Anderson H
J Am Chem Soc
. 2023 Dec;
145(49):26962-26972.
PMID: 38039504
Aromaticity is typically regarded as an intrinsic property of a molecule, correlated with electron delocalization, stability, and other properties. Small variations in the molecular geometry usually result in small changes...