Articles with public access mandates - Ivano TavernelliLearn more
Not available anywhere: 17
Importance of van der Waals interactions in liquid water
IC Lin, AP Seitsonen, MD Coutinho-Neto, I Tavernelli, U Rothlisberger
The Journal of Physical Chemistry B 113 (4), 1127-1131, 2009
Mandates: Swiss National Science Foundation
Nonadiabatic molecular dynamics simulations: Synergies between theory and experiments
I Tavernelli
Accounts of chemical research 48 (3), 792-800, 2015
Mandates: Swiss National Science Foundation, European Commission
Observation of “Ionic Lock” Formation in Molecular Dynamics Simulations of Wild-Type β1 and β2 Adrenergic Receptors
S Vanni, M Neri, I Tavernelli, U Rothlisberger
Biochemistry 48 (22), 4789-4797, 2009
Mandates: Swiss National Science Foundation
Nonadiabatic dynamics with intersystem crossings: A time-dependent density functional theory implementation
F Franco de Carvalho, I Tavernelli
The Journal of chemical physics 143 (22), 2015
Mandates: Swiss National Science Foundation
Quantum algorithms for quantum dynamics
A Miessen, PJ Ollitrault, F Tacchino, I Tavernelli
Nature Computational Science 3 (1), 25-37, 2023
Mandates: Swiss National Science Foundation
Role of electron-nuclear coupled dynamics on charge migration induced by attosecond pulses in glycine
M Lara-Astiaso, A Palacios, P Decleva, I Tavernelli, F Martín
Chemical Physics Letters 683, 357-364, 2017
Mandates: European Commission, Government of Spain
NMR solvent shifts of adenine in aqueous solution from hybrid QM/MM molecular dynamics simulations
S Komin, C Gossens, I Tavernelli, U Rothlisberger, D Sebastiani
The Journal of Physical Chemistry B 111 (19), 5225-5232, 2007
Mandates: German Research Foundation
In situ parameterisation of SCC-DFTB repulsive potentials by iterative Boltzmann inversion
M Doemer, E Liberatore, JM Knaup, I Tavernelli, U Rothlisberger
Molecular Physics 111 (22-23), 3595-3607, 2013
Mandates: Swiss National Science Foundation
Binding of organometallic ruthenium (II) anticancer compounds to nucleobases: a computational study
C Gossens, I Tavernelli, U Rothlisberger
The Journal of Physical Chemistry A 113 (43), 11888-11897, 2009
Mandates: Swiss National Science Foundation
Ab initio–driven trajectory-based nuclear quantum dynamics in phase space
I Tavernelli
Physical Review A—Atomic, Molecular, and Optical Physics 87 (4), 042501, 2013
Mandates: Swiss National Science Foundation
On the proton transfer mechanism in ammonia-bridged 7-hydroxyquinoline: a TDDFT molecular dynamics study
M Guglielmi, I Tavernelli, U Rothlisberger
Physical Chemistry Chemical Physics 11 (22), 4549-4555, 2009
Mandates: Swiss National Science Foundation
Redox properties of native and damaged DNA from mixed quantum mechanical/molecular mechanics molecular dynamics simulations
P Diamantis, I Tavernelli, U Rothlisberger
Journal of chemical theory and computation 16 (10), 6690-6701, 2020
Mandates: Swiss National Science Foundation
Enhanced Sampling Molecular Dynamics Identifies PrPSc Structures Harboring a C-Terminal β-Core
P Baillod, J Garrec, MC Colombo, I Tavernelli, U Rothlisberger
Biochemistry 51 (49), 9891-9899, 2012
Mandates: Swiss National Science Foundation
Prion versus doppel protein misfolding: new insights from replica-exchange molecular dynamics simulations
P Baillod, J Garrec, I Tavernelli, U Rothlisberger
Biochemistry 52 (47), 8518-8526, 2013
Mandates: Swiss National Science Foundation
Toward accurate post-born–oppenheimer molecular simulations on quantum computers: An adaptive variational eigensolver with nuclear-electronic frozen natural orbitals
A Nykänen, A Miller, W Talarico, S Knecht, A Kovyrshin, M Skogh, ...
Journal of Chemical Theory and Computation 19 (24), 9269-9277, 2023
Mandates: Swiss National Science Foundation, UK Science and Technology Facilities Council
Nonadiabatic Molecular Dynamics with Fermionic Subspace-Expansion Algorithms on Quantum Computers
A Gandon, A Baiardi, P Ollitrault, I Tavernelli
Journal of Chemical Theory and Computation 20 (14), 5951-5963, 2024
Mandates: Wellcome Trust
Benchmarking Adaptive Quantum Circuit Optimization Algorithms for Quantum Chemistry
W Saib, X Bonet-Monroig, V Dunjko, I Tavernelli, T Bäck, H Wang
2023 IEEE International Conference on Quantum Computing and Engineering (QCE …, 2023
Mandates: Netherlands Organisation for Scientific Research
Available somewhere: 147
Dye-sensitized solar cells with 13% efficiency achieved through the molecular engineering of porphyrin sensitizers
S Mathew, A Yella, P Gao, R Humphry-Baker, BFE Curchod, ...
Nature chemistry 6 (3), 242-247, 2014
Mandates: European Commission
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
IC Lin, AP Seitsonen, I Tavernelli, U Rothlisberger
Journal of chemical theory and computation 8 (10), 3902-3910, 2012
Mandates: Swiss National Science Foundation
Trajectory‐based nonadiabatic dynamics with time‐dependent density functional theory
BFE Curchod, U Rothlisberger, I Tavernelli
ChemPhysChem 14 (7), 1314-1340, 2013
Mandates: Swiss National Science Foundation
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