ivano tavernelli
ivano tavernelli
IBM Research - Zurich (ita'at'zurich.ibm.com)
確認したメール アドレス: zurich.ibm.com
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
Optimization of effective atom centered potentials for London dispersion forces in density functional theory
OA Von Lilienfeld, I Tavernelli, U Rothlisberger, D Sebastiani
Physical review letters 93 (15), 153004, 2004
New paradigm in molecular engineering of sensitizers for solar cell applications
T Bessho, E Yoneda, JH Yum, M Guglielmi, I Tavernelli, H Imai, ...
Journal of the American Chemical Society 131 (16), 5930-5934, 2009
Trajectory surface hopping within linear response time-dependent density-functional theory
E Tapavicza, I Tavernelli, U Rothlisberger
Physical review letters 98 (2), 023001, 2007
Binding of organometallic ruthenium (II) and osmium (II) complexes to an oligonucleotide: a combined mass spectrometric and theoretical study
A Dorcier, PJ Dyson, C Gossens, U Rothlisberger, R Scopelliti, ...
Organometallics 24 (9), 2114-2123, 2005
Structure and Dynamics of Liquid Water from ab Initio Molecular DynamicsX 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
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
Electronic structure and solvation of copper and silver ions: a theoretical picture of a model aqueous redox reaction
J Blumberger, L Bernasconi, I Tavernelli, R Vuilleumier, M Sprik
Journal of the American Chemical Society 126 (12), 3928-3938, 2004
Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry
E Tapavicza, I Tavernelli, U Rothlisberger, C Filippi, ME Casida
The Journal of Chemical Physics 129 (12), 124108, 2008
Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr
IC Lin, MD Coutinho-Neto, C Felsenheimer, OA von Lilienfeld, I Tavernelli, ...
Physical Review B 75 (20), 205131, 2007
Influence of hydrogen-bonding substituents on the cytotoxicity of RAPTA compounds
C Scolaro, TJ Geldbach, S Rochat, A Dorcier, C Gossens, A Bergamo, ...
Organometallics 25 (3), 756-765, 2006
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
Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa
M Cascella, A Magistrato, I Tavernelli, P Carloni, U Rothlisberger
Proceedings of the National Academy of Sciences 103 (52), 19641-19646, 2006
Trajectory‐based nonadiabatic dynamics with time‐dependent density functional theory
BFE Curchod, U Rothlisberger, I Tavernelli
ChemPhysChem 14 (7), 1314-1340, 2013
Quantum optimization using variational algorithms on near-term quantum devices
N Moll, P Barkoutsos, LS Bishop, JM Chow, A Cross, DJ Egger, S Filipp, ...
Quantum Science and Technology 3 (3), 030503, 2018
Microsolvation effects on the excited-state dynamics of protonated tryptophan
SR Mercier, OV Boyarkin, A Kamariotis, M Guglielmi, I Tavernelli, ...
Journal of the American Chemical Society 128 (51), 16938-16943, 2006
Molecular engineering of a fluorene donor for dye-sensitized solar cells
A Yella, R Humphry-Baker, BFE Curchod, N Ashari Astani, J Teuscher, ...
Chemistry of Materials 25 (13), 2733-2739, 2013
Molecular dynamics in electronically excited states using time-dependent density functional theory
I Tavernelli*, UF Röhrig, U Rothlisberger
Molecular Physics 103 (6-8), 963-981, 2005
Nonadiabatic coupling vectors within linear response time-dependent density functional theory
I Tavernelli, E Tapavicza, U Rothlisberger
The Journal of chemical physics 130 (12), 124107, 2009
Variational optimization of effective atom centered potentials for molecular properties
OA von Lilienfeld, I Tavernelli, U Rothlisberger, D Sebastiani
The Journal of chemical physics 122 (1), 014113, 2005
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