Ivano Tavernelli

发表

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..

Two Misfolding Routes for the Prion Protein around pH 4.5

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

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

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

Towards material design applications in a quantum computer

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

Nonadiabatic dynamics of complex molecular systems based on time-dependent density fucntional theory

Basile F. E. Curchod, Ivano Tavernelli, Ursula Rothlisberger, 2013 .

Quantum implementation of an artificial feed-forward neural network

Ivano Tavernelli, Panagiotis Barkoutsos, Chiara Macchiavello, 2019 .

PHYS 593-Diabatic free energy curves from vertical gap energies: An ab initio molecular dynamics approach

Michiel Sprik, Ivano Tavernelli, Jochen Blumberger, 2006 .

Improved variational algorithms for optimization problems in a quantum computer

Giacomo Nannicini, Ivano Tavernelli, Stefan Woerner, 2019 .

Quantum optimization using variational algorithms on near-term quantum devices

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

Dispersion-corrected density functional calculations

Ivano Tavernelli, Ursula Rothlisberger, Enrico Tapavicza, 2006 .

Quantum chemistry algorithms for efficient quantum computing

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

Stochastic Matrix-Function Estimators: Scalable Big-Data Kernels with High Performance

Constantine Bekas, Alessandro Curioni, Heiner Giefers, 2016, 2016 IEEE International Parallel and Distributed Processing Symposium (IPDPS).

First Experiences with ab initio Molecular Dynamics on OpenPOWER: The Case of CPMD

Constantine Bekas, Alessandro Curioni, Ivano Tavernelli, 2016, ISC Workshops.

Improving Variational Quantum Optimization using CVaR

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

Variational learning for quantum artificial neural networks

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

Algorithmic Error Mitigation Scheme for Current Quantum Processors

Ivano Tavernelli, Titus Neupert, Francesco Tacchino, 2020 .

Nonadiabatic Molecular Dynamics Based on Trajectories

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

An quantum algorithm for feedforward neural networks tested on existing quantum hardware

Ivano Tavernelli, Chiara Macchiavello, Dario Gerace, 2020, ESANN.

Algorithmic Error Mitigation Scheme for Current Quantum Processors

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

Deterministic Algorithms for Compiling Quantum Circuits with Recurrent Patterns

Michele Amoretti, Ivano Tavernelli, Davide Ferrari, 2021, Quantum Inf. Process..

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.

Integrating computational methods to retrofit enzymes to synthetic pathways

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

Variational optimization of effective atom centered potentials for molecular properties.

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

Electronic density response of liquid water using time-dependent density functional theory

Ivano Tavernelli, 2006 .

Resource-efficient quantum algorithm for protein folding

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

Fermionic Hamiltonians for quantum simulations: a general reduction scheme

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

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

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

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

Ivano Tavernelli, I. Tavernelli, 2013 .

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.

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.

Entanglement Generation in Superconducting Qubits Using Holonomic Operations

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

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

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

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.

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

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

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.

Gate-Efficient Simulation of Molecular Eigenstates on a Quantum Computer

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

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

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

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

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

Rhodopsin Absorption from First Principles: Bypassing Common Pitfalls.

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

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.

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.

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

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

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.

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 .

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.

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 .

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.

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.