Artykuły udostępnione publicznie: - Ivano TavernelliWięcej informacji
OgółemSNSFEuropean CommissionGovernment of SpainGovernment of ItalyEPSRCDoDDFGSTFCNWONSFDOEODNINSERCHelmholtzAcademy of FinlandFCTCanada First Research Excellence FundNASAARCBanking Foundation "la Caixa"Swedish Research CouncilWellcomeBMBFUK Research & InnovationNational Research Foundation, SingaporeJST
Niedostępne w żadnym miejscu: 15
Nonadiabatic molecular dynamics simulations: Synergies between theory and experiments
I Tavernelli
Accounts of chemical research 48 (3), 792-800, 2015
Upoważnienia: 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
Upoważnienia: 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
Upoważnienia: 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
Upoważnienia: 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
Upoważnienia: 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
Upoważnienia: 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
Upoważnienia: 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
Upoważnienia: 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
Upoważnienia: 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
Upoważnienia: 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
Upoważnienia: 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
Upoważnienia: 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
Upoważnienia: Swiss National Science Foundation
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
Upoważnienia: Netherlands Organisation for Scientific Research
Prioritizing quantum computing use cases in the drug discovery and development pipeline
A Kovyrshin, L Tornberg, J Crain, S Mensa, I Tavernelli, A Broo
Drug Discovery Today, 104323, 2025
Upoważnienia: UK Science and Technology Facilities Council
Dostępne w jakimś miejscu: 155
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
Upoważnienia: 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
Upoważnienia: Swiss National Science Foundation
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
Upoważnienia: 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
Upoważnienia: Swiss National Science Foundation
Acid-induced degradation of phosphorescent dopants for OLEDs and its application to the synthesis of tris-heteroleptic iridium (III) bis-cyclometalated complexes
E Baranoff, BFE Curchod, J Frey, R Scopelliti, F Kessler, I Tavernelli, ...
Inorganic chemistry 51 (1), 215-224, 2012
Upoważnienia: Swiss National Science Foundation
Informacje na temat publikacji i finansowania automatycznie określa program komputerowy