| Year |
Citation |
Score |
| 2024 |
Gandon A, Baiardi A, Ollitrault P, Tavernelli I. Nonadiabatic Molecular Dynamics with Fermionic Subspace-Expansion Algorithms on Quantum Computers. Journal of Chemical Theory and Computation. PMID 38967621 DOI: 10.1021/acs.jctc.4c00233 |
0.324 |
|
| 2023 |
Kovyrshin A, Skogh M, Tornberg L, Broo A, Mensa S, Sahin E, Symons BCB, Crain J, Tavernelli I. Nonadiabatic Nuclear-Electron Dynamics: A Quantum Computing Approach. The Journal of Physical Chemistry Letters. 14: 7065-7072. PMID 37527463 DOI: 10.1021/acs.jpclett.3c01589 |
0.305 |
|
| 2021 |
Ollitrault PJ, Miessen A, Tavernelli I. Molecular Quantum Dynamics: A Quantum Computing Perspective. Accounts of Chemical Research. 54: 4229-4238. PMID 34787398 DOI: 10.1021/acs.accounts.1c00514 |
0.312 |
|
| 2021 |
Rossmannek M, Barkoutsos PK, Ollitrault PJ, Tavernelli I. Quantum HF/DFT-embedding algorithms for electronic structure calculations: Scaling up to complex molecular systems. The Journal of Chemical Physics. 154: 114105. PMID 33752343 DOI: 10.1063/5.0029536 |
0.323 |
|
| 2020 |
Albareda G, Riera A, González M, Bofill JM, Moreira IPR, Valero R, Tavernelli I. Quantum equilibration of the double-proton transfer in a model system porphine. Physical Chemistry Chemical Physics : Pccp. PMID 33020767 DOI: 10.1039/D0Cp02991B |
0.43 |
|
| 2020 |
Diamantis P, Tavernelli I, Rothlisberger U. Redox Properties of Native and Damaged DNA from Mixed Quantum Mechanical/Molecular Mechanics Molecular Dynamics Simulations. Journal of Chemical Theory and Computation. PMID 32926773 DOI: 10.1021/Acs.Jctc.0C00568 |
0.353 |
|
| 2020 |
Ollitrault PJ, Baiardi A, Reiher M, Tavernelli I. Hardware efficient quantum algorithms for vibrational structure calculations. Chemical Science. 11: 6842-6855. PMID 32874524 DOI: 10.1039/D0Sc01908A |
0.384 |
|
| 2020 |
Fumanal M, Corminboeuf C, Smit B, Tavernelli I. Optical absorption properties of metal-organic frameworks: solid state versus molecular perspective. Physical Chemistry Chemical Physics : Pccp. PMID 32839805 DOI: 10.1039/D0Cp03899G |
0.568 |
|
| 2020 |
Sokolov IO, Barkoutsos PK, Ollitrault PJ, Greenberg D, Rice J, Pistoia M, Tavernelli I. Quantum orbital-optimized unitary coupled cluster methods in the strongly correlated regime: Can quantum algorithms outperform their classical equivalents? The Journal of Chemical Physics. 152: 124107. PMID 32241157 DOI: 10.1063/1.5141835 |
0.387 |
|
| 2020 |
Barkoutsos PK, Nannicini G, Robert A, Tavernelli I, Woerner S. Improving Variational Quantum Optimization using CVaR Quantum. 4: 256. DOI: 10.22331/Q-2020-04-20-256 |
0.347 |
|
| 2019 |
Mazzola G, Ollitrault PJ, Barkoutsos PK, Tavernelli I. Nonunitary Operations for Ground-State Calculations in Near-Term Quantum Computers. Physical Review Letters. 123: 130501. PMID 31697518 DOI: 10.1103/Physrevlett.123.130501 |
0.364 |
|
| 2019 |
Trabattoni A, Galli M, Lara-Astiaso M, Palacios A, Greenwood J, Tavernelli I, Decleva P, Nisoli M, Martín F, Calegari F. Charge migration in photo-ionized aromatic amino acids. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 377: 20170472. PMID 30929627 DOI: 10.1098/Rsta.2017.0472 |
0.409 |
|
| 2019 |
Diamantis P, Tavernelli I, Rothlisberger U. Vertical Ionization Energies and Electron Affinities of Native and Damaged DNA Bases, Nucleotides, and Pairs from Density Functional Theory Calculations: Model Assessment and Implications for DNA Damage Recognition and Repair. Journal of Chemical Theory and Computation. 15: 2042-2052. PMID 30681847 DOI: 10.1021/Acs.Jctc.8B00645 |
0.31 |
|
| 2019 |
Tacchino F, Chiesa A, LaHaye M, Tavernelli I, Carretta S, Gerace D. Digital Quantum Simulations of Spin Models on Hybrid Platform and Near-Term Quantum Processors Proceedings. 12: 24. DOI: 10.3390/Proceedings2019012024 |
0.319 |
|
| 2019 |
Ganzhorn M, Egger D, Barkoutsos P, Ollitrault P, Salis G, Moll N, Roth M, Fuhrer A, Mueller P, Woerner S, Tavernelli I, Filipp S. Gate-Efficient Simulation of Molecular Eigenstates on a Quantum Computer Physical Review Applied. 11. DOI: 10.1103/Physrevapplied.11.044092 |
0.365 |
|
| 2019 |
Egger D, Ganzhorn M, Salis G, Fuhrer A, Müller P, Barkoutsos P, Moll N, Tavernelli I, Filipp S. Entanglement Generation in Superconducting Qubits Using Holonomic Operations Physical Review Applied. 11. DOI: 10.1103/Physrevapplied.11.014017 |
0.332 |
|
| 2019 |
Mališ M, Barkoutsos PK, Ganzhorn M, Filipp S, Egger DJ, Bonella S, Tavernelli I. Local control theory for superconducting qubits Physical Review A. 99. DOI: 10.1103/Physreva.99.052316 |
0.359 |
|
| 2019 |
Chiesa A, Tacchino F, Grossi M, Santini P, Tavernelli I, Gerace D, Carretta S. Quantum hardware simulating four-dimensional inelastic neutron scattering Nature Physics. 15: 455-459. DOI: 10.1038/S41567-019-0437-4 |
0.363 |
|
| 2018 |
Lara-Astiaso M, Galli M, Trabattoni A, Palacios A, Ayuso D, Frassetto F, Poletto L, De Camillis S, Greenwood JB, Decleva P, Tavernelli I, Calegari F, Nisoli M, Martin F. Attosecond Pump-Probe Spectroscopy of Charge Dynamics in Tryptophan. The Journal of Physical Chemistry Letters. PMID 30044916 DOI: 10.1021/Acs.Jpclett.8B01786 |
0.385 |
|
| 2018 |
Monni R, Capano G, Auböck G, Gray HB, Vlček A, Tavernelli I, Chergui M. Vibrational coherence transfer in the ultrafast intersystem crossing of a diplatinum complex in solution. Proceedings of the National Academy of Sciences of the United States of America. PMID 29941568 DOI: 10.1073/Pnas.1719899115 |
0.41 |
|
| 2018 |
Hervé du Penhoat MA, Moraga NRG, Gaigeot MP, Vuilleumier R, Tavernelli I, Politis MF. Proton Collision on Deoxyribose Originating from Doubly Ionized Water Molecule Dissociation. The Journal of Physical Chemistry. A. 122: 5311-5320. PMID 29846073 DOI: 10.1021/Acs.Jpca.8B04787 |
0.329 |
|
| 2018 |
Rozzi CA, Troiani F, Tavernelli I. Quantum modeling of ultrafast photoinduced charge separation. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 30: 013002. PMID 29047450 DOI: 10.1088/1361-648X/Aa948A |
0.422 |
|
| 2018 |
Capano G, Penfold TJ, Chergui M, Tavernelli I. Photophysics of a copper phenanthroline elucidated by trajectory and wavepacket-based quantum dynamics: a synergetic approach. Physical Chemistry Chemical Physics : Pccp. 19: 19590-19600. PMID 28368433 DOI: 10.1039/C7Cp00436B |
0.444 |
|
| 2018 |
Curchod BFE, Agostini F, Tavernelli I. CT-MQC – a coupled-trajectory mixed quantum/classical method including nonadiabatic quantum coherence effects The European Physical Journal B. 91. DOI: 10.1140/Epjb/E2018-90149-X |
0.483 |
|
| 2018 |
Agostini F, Tavernelli I, Ciccotti G. Nuclear quantum effects in electronic (non)adiabatic dynamics The European Physical Journal B. 91. DOI: 10.1140/Epjb/E2018-90144-3 |
0.445 |
|
| 2018 |
Barkoutsos PK, Gonthier JF, Sokolov I, Moll N, Salis G, Fuhrer A, Ganzhorn M, Egger DJ, Troyer M, Mezzacapo A, Filipp S, Tavernelli I. Quantum algorithms for electronic structure calculations: Particle-hole Hamiltonian and optimized wave-function expansions Physical Review A. 98. DOI: 10.1103/Physreva.98.022322 |
0.398 |
|
| 2018 |
Moll N, Barkoutsos P, Bishop LS, Chow JM, Cross A, Egger DJ, Filipp S, Fuhrer A, Gambetta JM, Ganzhorn M, Kandala A, Mezzacapo A, Müller P, Riess W, Salis G, ... ... Tavernelli I, et al. Quantum optimization using variational algorithms on near-term quantum devices Quantum Science and Technology. 3: 030503. DOI: 10.1088/2058-9565/Aab822 |
0.352 |
|
| 2018 |
Tavernelli I. On the self-interference in electron scattering: Copenhagen, Bohmian and geometrical interpretations of quantum mechanics Annals of Physics. 393: 447-465. DOI: 10.1016/J.Aop.2018.03.018 |
0.313 |
|
| 2017 |
Cudré Y, Franco de Carvalho F, Burgess GR, Male L, Pope SJA, Tavernelli I, Baranoff E. Tris-heteroleptic Iridium Complexes Based on Cyclometalated Ligands with Different Cores. Inorganic Chemistry. PMID 28921970 DOI: 10.1021/Acs.Inorgchem.7B01307 |
0.355 |
|
| 2017 |
Min SK, Agostini F, Tavernelli I, Gross EKU. Ab Initio Nonadiabatic Dynamics With Coupled Trajectories: A Rigorous Approach to Quantum (De)Coherence. The Journal of Physical Chemistry Letters. PMID 28618782 DOI: 10.1021/Acs.Jpclett.7B01249 |
0.444 |
|
| 2017 |
Micciarelli M, Curchod BFE, Bonella S, Altucci C, Valadan M, Rothlisberger U, Tavernelli I. Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory. The Journal of Physical Chemistry. A. PMID 28467074 DOI: 10.1021/Acs.Jpca.6B12799 |
0.455 |
|
| 2017 |
Carvalho FFd, Pignedoli CA, Tavernelli I. TDDFT-Based Spin–Orbit Couplings of 0D, 1D, and 2D Carbon Nanostructures: Static and Dynamical Effects Journal of Physical Chemistry C. 121: 10140-10152. DOI: 10.1021/Acs.Jpcc.7B00331 |
0.301 |
|
| 2017 |
Lara-Astiaso M, Palacios A, Decleva P, Tavernelli I, Martín F. Role of electron-nuclear coupled dynamics on charge migration induced by attosecond pulses in glycine Chemical Physics Letters. 683: 357-364. DOI: 10.1016/J.Cplett.2017.05.008 |
0.359 |
|
| 2016 |
Lara-Astiaso M, Ayuso D, Tavernelli I, Decleva P, Palacios A, Martín F. Decoherence, control and attosecond probing of XUV-induced charge migration in biomolecules. A theoretical outlook. Faraday Discussions. PMID 27711812 DOI: 10.1039/C6Fd00074F |
0.384 |
|
| 2016 |
Franco de Carvalho F, Tavernelli I. Nonadiabatic dynamics with intersystem crossings: A time-dependent density functional theory implementation. The Journal of Chemical Physics. 143: 224105. PMID 26671356 DOI: 10.1063/1.4936864 |
0.399 |
|
| 2016 |
Capano G, Carvalho FFd, Tavernelli I. Nonadiabatic dynamics with spin-orbit couplings Bulletin of the American Physical Society. 2016. DOI: 10.5075/Epfl-Thesis-7439 |
0.441 |
|
| 2016 |
Albareda G, Abedi A, Tavernelli I, Rubio A. Universal steps in quantum dynamics with time-dependent potential-energy surfaces: Beyond the Born-Oppenheimer picture Physical Review A. 94. DOI: 10.1103/Physreva.94.062511 |
0.41 |
|
| 2016 |
Moll N, Fuhrer A, Staar P, Tavernelli I. Optimizing qubit resources for quantum chemistry simulations in second quantization on a quantum computer Journal of Physics a: Mathematical and Theoretical. 49. DOI: 10.1088/1751-8113/49/29/295301 |
0.331 |
|
| 2016 |
Tavernelli I. On the geometrization of quantum mechanics Annals of Physics. 371: 239-253. DOI: 10.1016/J.Aop.2016.04.020 |
0.35 |
|
| 2015 |
Albareda G, Bofill JM, Tavernelli I, Huarte-Larrañaga F, Illas F, Rubio A. Conditional Born-Oppenheimer Dynamics: Quantum Dynamics Simulations for the Model Porphine. The Journal of Physical Chemistry Letters. 6: 1529-35. PMID 26263307 DOI: 10.1021/Acs.Jpclett.5B00422 |
0.394 |
|
| 2015 |
Capano G, Rothlisberger U, Tavernelli I, Penfold TJ. Theoretical Rationalization of the Emission Properties of Prototypical Cu(I)-Phenanthroline Complexes. The Journal of Physical Chemistry. A. 119: 7026-37. PMID 26066845 DOI: 10.1021/Acs.Jpca.5B03842 |
0.443 |
|
| 2015 |
Curchod BF, Penfold TJ, Rothlisberger U, Tavernelli I. Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 16: 2127-33. PMID 26036986 DOI: 10.1002/Cphc.201500190 |
0.739 |
|
| 2015 |
Voïtchovsky K, Ashari-Astani N, Tavernelli I, Tétreault N, Rothlisberger U, Stellacci F, Grätzel M, Harms HA. In Situ Mapping of the Molecular Arrangement of Amphiphilic Dye Molecules at the TiO2 Surface of Dye-Sensitized Solar Cells. Acs Applied Materials & Interfaces. 7: 10834-42. PMID 25936429 DOI: 10.1021/Acsami.5B01638 |
0.335 |
|
| 2015 |
Tavernelli I. Nonadiabatic molecular dynamics simulations: synergies between theory and experiments. Accounts of Chemical Research. 48: 792-800. PMID 25647401 DOI: 10.1021/Ar500357Y |
0.485 |
|
| 2015 |
Capano G, Milne CJ, Chergui M, Rothlisberger U, Tavernelli I, Penfold TJ. Probing wavepacket dynamics using ultrafast x-ray spectroscopy Journal of Physics B. 48: 214001. DOI: 10.1088/0953-4075/48/21/214001 |
0.356 |
|
| 2015 |
Curchod BFE, Penfold TJ, Rothlisberger U, Tavernelli I. Inside Cover: Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine (ChemPhysChem 10/2015) Chemphyschem. 16: 2026-2026. DOI: 10.1002/Cphc.201590052 |
0.386 |
|
| 2014 |
Reinhard M, Penfold TJ, Lima FA, Rittmann J, Rittmann-Frank MH, Abela R, Tavernelli I, Rothlisberger U, Milne CJ, Chergui M. Photooxidation and photoaquation of iron hexacyanide in aqueous solution: A picosecond X-ray absorption study. Structural Dynamics (Melville, N.Y.). 1: 024901. PMID 26798775 DOI: 10.1063/1.4871751 |
0.331 |
|
| 2014 |
Doemer M, Maurer P, Campomanes P, Tavernelli I, Rothlisberger U. Generalized QM/MM Force Matching Approach Applied to the 11-cis Protonated Schiff Base Chromophore of Rhodopsin. Journal of Chemical Theory and Computation. 10: 412-22. PMID 26579920 DOI: 10.1021/Ct400697N |
0.301 |
|
| 2014 |
Capano G, Chergui M, Rothlisberger U, Tavernelli I, Penfold TJ. A quantum dynamics study of the ultrafast relaxation in a prototypical Cu(I)-phenanthroline. The Journal of Physical Chemistry. A. 118: 9861-9. PMID 25275666 DOI: 10.1021/Jp509728M |
0.414 |
|
| 2014 |
Penfold TJ, Reinhard M, Rittmann-Frank MH, Tavernelli I, Rothlisberger U, Milne CJ, Glatzel P, Chergui M. X-ray spectroscopic study of solvent effects on the ferrous and ferric hexacyanide anions. The Journal of Physical Chemistry. A. 118: 9411-8. PMID 25223627 DOI: 10.1021/Jp5055588 |
0.345 |
|
| 2014 |
Capano G, Penfold TJ, Röthlisberger U, Tavernelli I. A vibronic coupling hamiltonian to describe the ultrafast excited state dynamics of a Cu(i)-phenanthroline complex. Chimia. 68: 227-30. PMID 24983603 DOI: 10.2533/Chimia.2014.227 |
0.385 |
|
| 2014 |
Micciarelli M, Valadan M, Della Ventura B, Di Fabio G, De Napoli L, Bonella S, Röthlisberger U, Tavernelli I, Altucci C, Velotta R. Photophysics and photochemistry of a DNA-protein cross-linking model: a synergistic approach combining experiments and theory. The Journal of Physical Chemistry. B. 118: 4983-92. PMID 24742276 DOI: 10.1021/Jp4115018 |
0.361 |
|
| 2014 |
Franco de Carvalho F, Curchod BF, Penfold TJ, Tavernelli I. Derivation of spin-orbit couplings in collinear linear-response TDDFT: a rigorous formulation. The Journal of Chemical Physics. 140: 144103. PMID 24735284 DOI: 10.1063/1.4870010 |
0.695 |
|
| 2014 |
Diamantis P, Gonthier JF, Tavernelli I, Rothlisberger U. Study of the redox properties of singlet and triplet Tris(2,2'-bipyridine)ruthenium(II) ([Ru(bpy)3]2+) in aqueous solution by full quantum and mixed quantum/classical molecular dynamics simulations. The Journal of Physical Chemistry. B. 118: 3950-9. PMID 24611869 DOI: 10.1021/Jp412395X |
0.461 |
|
| 2014 |
Mathew S, Yella A, Gao P, Humphry-Baker R, Curchod BF, Ashari-Astani N, Tavernelli I, Rothlisberger U, Nazeeruddin MK, Grätzel M. Dye-sensitized solar cells with 13% efficiency achieved through the molecular engineering of porphyrin sensitizers. Nature Chemistry. 6: 242-7. PMID 24557140 DOI: 10.1038/Nchem.1861 |
0.689 |
|
| 2014 |
Campomanes P, Neri M, Horta BA, Röhrig UF, Vanni S, Tavernelli I, Rothlisberger U. Origin of the spectral shifts among the early intermediates of the rhodopsin photocycle. Journal of the American Chemical Society. 136: 3842-51. PMID 24512648 DOI: 10.1021/Ja411303V |
0.313 |
|
| 2014 |
Frey J, Curchod BF, Scopelliti R, Tavernelli I, Rothlisberger U, Nazeeruddin MK, Baranoff E. Structure-property relationships based on Hammett constants in cyclometalated iridium(III) complexes: their application to the design of a fluorine-free FIrPic-like emitter. Dalton Transactions (Cambridge, England : 2003). 43: 5667-79. PMID 24345847 DOI: 10.1039/C3Dt52739E |
0.701 |
|
| 2014 |
Lima FA, Penfold TJ, van der Veen RM, Reinhard M, Abela R, Tavernelli I, Rothlisberger U, Benfatto M, Milne CJ, Chergui M. Probing the electronic and geometric structure of ferric and ferrous myoglobins in physiological solutions by Fe K-edge absorption spectroscopy. Physical Chemistry Chemical Physics : Pccp. 16: 1617-31. PMID 24317683 DOI: 10.1039/C3Cp53683A |
0.309 |
|
| 2014 |
López-Tarifa P, Penhoat MHd, Vuilleumier R, Gaigeot M, Rothlisberger U, Tavernelli I, Padellec AL, Champeaux J, Alcamí M, Moretto-Capelle P, Martín F, Politis M. Time-dependent density functional theory molecular dynamics simulation of doubly charged uracil in gas phase Central European Journal of Physics. 12: 97-102. DOI: 10.2478/S11534-014-0428-0 |
0.417 |
|
| 2013 |
Doemer M, Tavernelli I, Rothlisberger U. Intricacies of Describing Weak Interactions Involving Halogen Atoms within Density Functional Theory. Journal of Chemical Theory and Computation. 9: 955-64. PMID 26588739 DOI: 10.1021/Ct3007524 |
0.301 |
|
| 2013 |
Valsson O, Campomanes P, Tavernelli I, Rothlisberger U, Filippi C. Rhodopsin Absorption from First Principles: Bypassing Common Pitfalls. Journal of Chemical Theory and Computation. 9: 2441-54. PMID 26583734 DOI: 10.1021/Ct3010408 |
0.445 |
|
| 2013 |
Guglielmi M, Doemer M, Tavernelli I, Rothlisberger U. Photodynamics of Lys+-Trp protein motifs: hydrogen bonds ensure photostability. Faraday Discussions. 163: 189-203; discussion . PMID 24020203 DOI: 10.1039/C3Fd00037K |
0.322 |
|
| 2013 |
Curchod BF, Penfold TJ, Rothlisberger U, Tavernelli I. Local control theory using trajectory surface hopping and linear-response time-dependent density functional theory. Chimia. 67: 218-21. PMID 23967692 DOI: 10.2533/Chimia.2013.218 |
0.729 |
|
| 2013 |
Isborn CM, Mar BD, Curchod BF, Tavernelli I, Martínez TJ. The charge transfer problem in density functional theory calculations of aqueously solvated molecules. The Journal of Physical Chemistry. B. 117: 12189-201. PMID 23964865 DOI: 10.1021/Jp4058274 |
0.747 |
|
| 2013 |
Polander LE, Yella A, Curchod BF, Ashari Astani N, Teuscher J, Scopelliti R, Gao P, Mathew S, Moser JE, Tavernelli I, Rothlisberger U, Grätzel M, Nazeeruddin MK, Frey J. Towards compatibility between ruthenium sensitizers and cobalt electrolytes in dye-sensitized solar cells. Angewandte Chemie (International Ed. in English). 52: 8731-5. PMID 23828840 DOI: 10.1002/Anie.201304608 |
0.661 |
|
| 2013 |
Curchod BF, Tavernelli I. On trajectory-based nonadiabatic dynamics: Bohmian dynamics versus trajectory surface hopping. The Journal of Chemical Physics. 138: 184112. PMID 23676034 DOI: 10.1063/1.4803835 |
0.731 |
|
| 2013 |
Curchod BF, Rothlisberger U, Tavernelli I. Trajectory-based nonadiabatic dynamics with time-dependent density functional theory. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 14: 1314-40. PMID 23625831 DOI: 10.1002/Cphc.201200941 |
0.751 |
|
| 2013 |
Penfold TJ, Karlsson S, Capano G, Lima FA, Rittmann J, Reinhard M, Rittmann-Frank MH, Braem O, Baranoff E, Abela R, Tavernelli I, Rothlisberger U, Milne CJ, Chergui M. Solvent-induced luminescence quenching: static and time-resolved X-ray absorption spectroscopy of a copper(I) phenanthroline complex. The Journal of Physical Chemistry. A. 117: 4591-601. PMID 23617226 DOI: 10.1021/Jp403751M |
0.39 |
|
| 2013 |
El Nahhas A, van der Veen RM, Penfold TJ, Pham VT, Lima FA, Abela R, Blanco-Rodriguez AM, Záliš S, Vlček A, Tavernelli I, Rothlisberger U, Milne CJ, Chergui M. X-ray absorption spectroscopy of ground and excited rhenium-carbonyl-diimine complexes: evidence for a two-center electron transfer. The Journal of Physical Chemistry. A. 117: 361-9. PMID 23249289 DOI: 10.1021/Jp3106502 |
0.374 |
|
| 2013 |
de Carvalho F, Bouduban M, Curchod B, Tavernelli I. Nonadiabatic Molecular Dynamics Based on Trajectories Entropy. 16: 62-85. DOI: 10.3390/E16010062 |
0.756 |
|
| 2013 |
Curchod B, Penfold T, Rothlisberger U, Tavernelli I. Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory Open Physics. 11. DOI: 10.2478/S11534-013-0321-2 |
0.748 |
|
| 2013 |
Tavernelli I. Ab initio-driven trajectory-based nuclear quantum dynamics in phase space Physical Review A. 87: 42501. DOI: 10.1103/Physreva.87.042501 |
0.449 |
|
| 2013 |
Doemer M, Liberatore E, Knaup JM, Tavernelli I, Rothlisberger U. In situparameterisation of SCC-DFTB repulsive potentials by iterative Boltzmann inversion Molecular Physics. 111: 3595-3607. DOI: 10.1080/00268976.2013.842011 |
0.318 |
|
| 2013 |
Yella A, Humphry-Baker R, Curchod BFE, Ashari Astani N, Teuscher J, Polander LE, Mathew S, Moser JE, Tavernelli I, Rothlisberger U, Grätzel M, Nazeeruddin MK, Frey J. Molecular engineering of a fluorene donor for dye-sensitized solar cells Chemistry of Materials. 25: 2733-2739. DOI: 10.1021/Cm401593B |
0.33 |
|
| 2013 |
Polander LE, Yella A, Teuscher J, Humphry-Baker R, Curchod BFE, Ashari Astani N, Gao P, Moser JE, Tavernelli I, Rothlisberger U, Grätzel M, Nazeeruddin MK, Frey J. Unravelling the potential for dithienopyrrole sensitizers in dye-sensitized solar cells Chemistry of Materials. 25: 2642-2648. DOI: 10.1021/Cm401144J |
0.359 |
|
| 2013 |
Capano G, Penfold TJ, Besley NA, Milne CJ, Reinhard M, Rittmann-Frank H, Glatzel P, Abela R, Rothlisberger U, Chergui M, Tavernelli I. The role of Hartree-Fock exchange in the simulation of X-ray absorption spectra: A study of photoexcited [Fe(bpy)3 ]2+ Chemical Physics Letters. 580: 179-184. DOI: 10.1016/J.Cplett.2013.06.060 |
0.341 |
|
| 2013 |
Penfold T, Tavernelli I, Doemer M, Abela R, Röthlisberger U, Chergui M. Solvent rearrangements during the transition from hydrophilic to hydrophobic solvation Chemical Physics. 410: 25-30. DOI: 10.1016/J.Chemphys.2012.10.008 |
0.402 |
|
| 2013 |
Doemer M, Guglielmi M, Athri P, Nagornova NS, Rizzo TR, Boyarkin OV, Tavernelli I, Rothlisberger U. Assessing the performance of computational methods for the prediction of the ground state structure of a cyclic decapeptide International Journal of Quantum Chemistry. 113: 808-814. DOI: 10.1002/Qua.24085 |
0.33 |
|
| 2012 |
Lin IC, Seitsonen AP, Tavernelli I, Rothlisberger U. 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. Journal of Chemical Theory and Computation. 8: 3902-10. PMID 26593030 DOI: 10.1021/Ct3001848 |
0.376 |
|
| 2012 |
Kessler F, Curchod BF, Tavernelli I, Rothlisberger U, Scopelliti R, Di Censo D, Grätzel M, Nazeeruddin MK, Baranoff E. A simple approach to room temperature phosphorescent allenylidene complexes. Angewandte Chemie (International Ed. in English). 51: 8030-3. PMID 22753404 DOI: 10.1002/Anie.201203329 |
0.665 |
|
| 2012 |
Penfold TJ, Curchod BF, Tavernelli I, Abela R, Rothlisberger U, Chergui M. Simulations of X-ray absorption spectra: the effect of the solvent. Physical Chemistry Chemical Physics : Pccp. 14: 9444-50. PMID 22644432 DOI: 10.1039/C2Cp24080G |
0.705 |
|
| 2012 |
Curchod BF, Rothlisberger U, Tavernelli I. Excited state dynamics with quantum trajectories. Chimia. 66: 174-7. PMID 22613143 DOI: 10.2533/Chimia.2012.174 |
0.723 |
|
| 2012 |
Baranoff E, Curchod BF, Monti F, Steimer F, Accorsi G, Tavernelli I, Rothlisberger U, Scopelliti R, Grätzel M, Nazeeruddin MK. Influence of halogen atoms on a homologous series of bis-cyclometalated iridium(III) complexes. Inorganic Chemistry. 51: 799-811. PMID 22220696 DOI: 10.1021/Ic2011474 |
0.729 |
|
| 2012 |
Baranoff E, Curchod BF, Frey J, Scopelliti R, Kessler F, Tavernelli I, Rothlisberger U, Grätzel M, Nazeeruddin MK. Acid-induced degradation of phosphorescent dopants for OLEDs and its application to the synthesis of tris-heteroleptic iridium(III) bis-cyclometalated complexes. Inorganic Chemistry. 51: 215-24. PMID 22148629 DOI: 10.1021/Ic202162Q |
0.673 |
|
| 2012 |
Penfold TJ, Milne CJ, Tavernelli I, Chergui M. Hydrophobicity with atomic resolution: Steady-state and ultrafast X-ray absorption and molecular dynamics studies Pure and Applied Chemistry. 85: 53-60. DOI: 10.1351/Pac-Con-12-04-02 |
0.409 |
|
| 2012 |
Curchod BFE, Penfold TJ, Rothlisberger U, Tavernelli I. Erratum: Local control theory in trajectory-based nonadiabatic dynamics [Phys. Rev. A84, 042507 (2011)] Physical Review A. 85. DOI: 10.1103/Physreva.85.049902 |
0.32 |
|
| 2011 |
Brunk E, Ashari N, Athri P, Campomanes P, de Carvalho FF, Curchod BF, Diamantis P, Doemer M, Garrec J, Laktionov A, Micciarelli M, Neri M, Palermo G, Penfold TJ, Vanni S, ... Tavernelli I, et al. Pushing the frontiers of first-principles based computer simulations of chemical and biological systems. Chimia. 65: 667-71. PMID 22026176 DOI: 10.2533/Chimia.2011.667 |
0.689 |
|
| 2011 |
López-Tarifa P, Hervé du Penhoat MA, Vuilleumier R, Gaigeot MP, Tavernelli I, Le Padellec A, Champeaux JP, Alcamí M, Moretto-Capelle P, Martín F, Politis MF. Ultrafast nonadiabatic fragmentation dynamics of doubly charged uracil in a gas phase. Physical Review Letters. 107: 023202. PMID 21797602 DOI: 10.1103/Physrevlett.107.023202 |
0.377 |
|
| 2011 |
Curchod BF, Campomanes P, Laktionov A, Neri M, Penfold TJ, Vanni S, Tavernelli I, Rothlisberger U. Mixed quantum mechanical/molecular mechanical (QM/MM) simulations of adiabatic and nonadiabatic ultrafast phenomena. Chimia. 65: 330-3. PMID 21744687 DOI: 10.2533/Chimia.2011.330 |
0.761 |
|
| 2011 |
Pham VT, Penfold TJ, van der Veen RM, Lima F, El Nahhas A, Johnson SL, Beaud P, Abela R, Bressler C, Tavernelli I, Milne CJ, Chergui M. Probing the transition from hydrophilic to hydrophobic solvation with atomic scale resolution. Journal of the American Chemical Society. 133: 12740-8. PMID 21740023 DOI: 10.1021/Ja203882Y |
0.395 |
|
| 2011 |
Curchod BF, Tavernelli I, Rothlisberger U. Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations. Physical Chemistry Chemical Physics : Pccp. 13: 3231-6. PMID 21264437 DOI: 10.1039/C0Cp02175J |
0.745 |
|
| 2011 |
Curchod BFE, Penfold TJ, Rothlisberger U, Tavernelli I. Local control theory in trajectory-based nonadiabatic dynamics Physical Review A. 84. DOI: 10.1103/Physreva.84.042507 |
0.435 |
|
| 2011 |
Tavernelli I, Curchod BF, Rothlisberger U. Nonadiabatic molecular dynamics with solvent effects: A LR-TDDFT QM/MM study of ruthenium (II) tris (bipyridine) in water Chemical Physics. 391: 101-109. DOI: 10.1016/J.Chemphys.2011.03.021 |
0.748 |
|
| 2010 |
Tavernelli I, Curchod BF, Laktionov A, Rothlisberger U. Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm-Dancoff approximation and beyond. The Journal of Chemical Physics. 133: 194104. PMID 21090851 DOI: 10.1063/1.3503765 |
0.725 |
|
| 2010 |
Moret ME, Tavernelli I, Chergui M, Rothlisberger U. Electron localization dynamics in the triplet excited state of [Ru(bpy)3]2+ in aqueous solution. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 5889-94. PMID 20432417 DOI: 10.1002/Chem.201000184 |
0.419 |
|
| 2010 |
Gaigeot M-, Lopez-Tarifa P, Martin F, Alcami M, Vuilleumier R, Tavernelli I, Penhoat M-Hd, Politis M-. Theoretical investigation of the ultrafast dissociation of ionised biomolecules immersed in water: Direct and indirect effects Mutation Research-Reviews in Mutation Research. 704: 45-53. PMID 20079878 DOI: 10.1016/J.Mrrev.2010.01.004 |
0.353 |
|
| 2010 |
Tavernelli I, Curchod BFE, Rothlisberger U. Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional-theory approach Physical Review A. 81. DOI: 10.1103/Physreva.81.052508 |
0.456 |
|
| 2010 |
Pham VT, Tavernelli I, Milne CJ, van der Veen RM, D'Angelo P, Bressler C, Chergui M. The solvent shell structure of aqueous iodide: X-ray absorption spectroscopy and classical, hybrid QM/MM and full quantum molecular dynamics simulations Chemical Physics. 371: 24-29. DOI: 10.1016/J.Chemphys.2010.03.023 |
0.413 |
|
| 2010 |
Vanni S, Neri M, Tavernelli I, Rothlisberger U. Insights into G-Protein Coupled Receptors Activation from All-Atom Molecular Dynamics Simulations Biophysical Journal. 98: 419a-420a. DOI: 10.1016/J.Bpj.2009.12.2266 |
0.306 |
|
| 2010 |
Moret M, Tavernelli I, Chergui M, Rothlisberger U. Cover Picture: Electron Localization Dynamics in the Triplet Excited State of [Ru(bpy)3]2+ in Aqueous Solution (Chem. Eur. J. 20/2010) Chemistry: a European Journal. 16: 5817-5817. DOI: 10.1002/Chem.201090093 |
0.38 |
|
| 2009 |
Cascella M, Lin IC, Tavernelli I, Rothlisberger U. Dispersion Corrected Atom-Centered Potentials for Phosphorus. Journal of Chemical Theory and Computation. 5: 2930-4. PMID 26609974 DOI: 10.1021/Ct9003756 |
0.349 |
|
| 2009 |
Tavernelli I, Curchod BF, Rothlisberger U. On nonadiabatic coupling vectors in time-dependent density functional theory. The Journal of Chemical Physics. 131: 196101. PMID 19929081 DOI: 10.1063/1.3265858 |
0.673 |
|
| 2009 |
Tapavicza E, Tavernelli I, Rothlisberger U. Ab initio excited state properties and dynamics of a prototype sigma-bridged-donor-acceptor molecule. The Journal of Physical Chemistry. A. 113: 9595-602. PMID 19663389 DOI: 10.1021/Jp901356K |
0.41 |
|
| 2009 |
Guglielmi M, Tavernelli I, Rothlisberger U. On the proton transfer mechanism in ammonia-bridged 7-hydroxyquinoline: a TDDFT molecular dynamics study. Physical Chemistry Chemical Physics : Pccp. 11: 4549-55. PMID 19475174 DOI: 10.1039/B903136G |
0.359 |
|
| 2009 |
Moret ME, Tavernelli I, Rothlisberger U. Combined QM/MM and classical molecular dynamics study of [Ru(bpy)3]2+ in water. The Journal of Physical Chemistry. B. 113: 7737-44. PMID 19435301 DOI: 10.1021/Jp900147R |
0.361 |
|
| 2009 |
Tavernelli I, Tapavicza E, Rothlisberger U. Nonadiabatic coupling vectors within linear response time-dependent density functional theory. The Journal of Chemical Physics. 130: 124107. PMID 19334808 DOI: 10.1063/1.3097192 |
0.423 |
|
| 2009 |
Bessho T, Yoneda E, Yum JH, Guglielmi M, Tavernelli I, Imai H, Rothlisberger U, Nazeeruddin MK, Grätzel M. New paradigm in molecular engineering of sensitizers for solar cell applications. Journal of the American Chemical Society. 131: 5930-4. PMID 19334729 DOI: 10.1021/Ja9002684 |
0.372 |
|
| 2009 |
Lin IC, Seitsonen AP, Coutinho-Neto MD, Tavernelli I, Rothlisberger U. Importance of van der Waals interactions in liquid water. The Journal of Physical Chemistry. B. 113: 1127-31. PMID 19123911 DOI: 10.1021/Jp806376E |
0.338 |
|
| 2009 |
Tavernelli I, Lin I, Rothlisberger U. Multicenter-type corrections to standard DFT exchange and correlation functionals Physical Review B. 79: 45106. DOI: 10.1103/Physrevb.79.045106 |
0.341 |
|
| 2009 |
Tavernelli I, Tapavicza E, Rothlisberger U. Non-adiabatic dynamics using time-dependent density functional theory: Assessing the coupling strengths Journal of Molecular Structure: Theochem. 914: 22-29. DOI: 10.1016/J.Theochem.2009.04.020 |
0.447 |
|
| 2008 |
Tapavicza E, Tavernelli I, Rothlisberger U, Filippi C, Casida ME. Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry. The Journal of Chemical Physics. 129: 124108. PMID 19045007 DOI: 10.1063/1.2978380 |
0.356 |
|
| 2008 |
Tavernelli I, Gaigeot MP, Vuilleumier R, Stia C, Hervé du Penhoat MA, Politis MF. Time-dependent density functional theory molecular dynamics simulations of liquid water radiolysis. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 9: 2099-103. PMID 18792898 DOI: 10.1002/Cphc.200800177 |
0.388 |
|
| 2008 |
Masson F, Laino T, Tavernelli I, Rothlisberger U, Hutter J. Computational study of thymine dimer radical anion splitting in the self-repair process of duplex DNA. Journal of the American Chemical Society. 130: 3443-50. PMID 18284237 DOI: 10.1021/Ja076081H |
0.373 |
|
| 2007 |
Tapavicza E, Lin IC, von Lilienfeld OA, Tavernelli I, Coutinho-Neto MD, Rothlisberger U. Weakly Bonded Complexes of Aliphatic and Aromatic Carbon Compounds Described with Dispersion Corrected Density Functional Theory. Journal of Chemical Theory and Computation. 3: 1673-9. PMID 26627613 DOI: 10.1021/Ct700049S |
0.346 |
|
| 2007 |
Gossens C, Tavernelli I, Rothlisberger U. Structural and Energetic Properties of Organometallic Ruthenium(II) Diamine Anticancer Compounds and Their Interaction with Nucleobases. Journal of Chemical Theory and Computation. 3: 1212-22. PMID 26627440 DOI: 10.1021/Ct6003577 |
0.324 |
|
| 2007 |
Lin IC, Lilienfeld OA, Coutinho-Neto MD, Tavernelli I, Rothlisberger U. Predicting noncovalent interactions between aromatic biomolecules with London-dispersion-corrected DFT. The Journal of Physical Chemistry. B. 111: 14346-54. PMID 18052270 DOI: 10.1021/Jp0750102 |
0.379 |
|
| 2007 |
Tavernelli I. Self-interaction corrected density functional theory for the study of intramolecular electron transfer dynamics in radical carbocations. The Journal of Physical Chemistry. A. 111: 13528-36. PMID 18052047 DOI: 10.1021/Jp0767056 |
0.385 |
|
| 2007 |
Cascella M, Cuendet MA, Tavernelli I, Rothlisberger U. Optical spectra of Cu(II)-azurin by hybrid TDDFT-molecular dynamics simulations. The Journal of Physical Chemistry. B. 111: 10248-52. PMID 17676788 DOI: 10.1021/Jp071938I |
0.381 |
|
| 2007 |
Komin S, Gossens C, Tavernelli I, Rothlisberger U, Sebastiani D. NMR solvent shifts of adenine in aqueous solution from hybrid QM/MM molecular dynamics simulations. The Journal of Physical Chemistry. B. 111: 5225-32. PMID 17458990 DOI: 10.1021/Jp067263L |
0.374 |
|
| 2007 |
Tapavicza E, Tavernelli I, Rothlisberger U. Trajectory surface hopping within linear response time-dependent density-functional theory. Physical Review Letters. 98: 023001. PMID 17358601 DOI: 10.1103/Physrevlett.98.023001 |
0.414 |
|
| 2007 |
Lin I, Coutinho-Neto MD, Felsenheimer C, von Lilienfeld OA, Tavernelli I, Rothlisberger U. Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr Physical Review B. 75. DOI: 10.1103/Physrevb.75.205131 |
0.302 |
|
| 2007 |
Yazyev OV, Tavernelli I, Rothlisberger U, Helm L. Early stages of radiation damage in graphite and carbon nanostructures: A first-principles molecular dynamics study Physical Review B. 75: 115418. DOI: 10.1103/Physrevb.75.115418 |
0.304 |
|
| 2006 |
Affentranger R, Tavernelli I, Di Iorio EE. A Novel Hamiltonian Replica Exchange MD Protocol to Enhance Protein Conformational Space Sampling. Journal of Chemical Theory and Computation. 2: 217-28. PMID 26626508 DOI: 10.1021/Ct050250B |
0.366 |
|
| 2006 |
Cascella M, Magistrato A, Tavernelli I, Carloni P, Rothlisberger U. Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa. Proceedings of the National Academy of Sciences of the United States of America. 103: 19641-6. PMID 17179046 DOI: 10.1073/Pnas.0607890103 |
0.403 |
|
| 2006 |
Mercier SR, Boyarkin OV, Kamariotis A, Guglielmi M, Tavernelli I, Cascella M, Rothlisberger U, Rizzo TR. Microsolvation effects on the excited-state dynamics of protonated tryptophan. Journal of the American Chemical Society. 128: 16938-43. PMID 17177445 DOI: 10.1021/Ja065980N |
0.417 |
|
| 2006 |
Blumberger J, Tavernelli I, Klein ML, Sprik M. Diabatic free energy curves and coordination fluctuations for the aqueous Ag+Ag2+ redox couple: a biased Born-Oppenheimer molecular dynamics investigation. The Journal of Chemical Physics. 124: 64507. PMID 16483220 DOI: 10.1063/1.2162881 |
0.361 |
|
| 2006 |
Tavernelli I. Electronic density response of liquid water using time-dependent density functional theory Physical Review B. 73: 94204. DOI: 10.1103/Physrevb.73.094204 |
0.345 |
|
| 2005 |
Tateyama Y, Blumberger J, Sprik M, Tavernelli I. Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes. The Journal of Chemical Physics. 122: 234505. PMID 16008460 DOI: 10.1063/1.1938192 |
0.379 |
|
| 2005 |
von Lilienfeld OA, Tavernelli I, Rothlisberger U, Sebastiani D. Variational optimization of effective atom centered potentials for molecular properties. The Journal of Chemical Physics. 122: 14113. PMID 15638648 DOI: 10.1063/1.1829051 |
0.404 |
|
| 2005 |
Gossens C, Tavernelli I, Rothlisberger U. Rational Design of Organo-Ruthenium Anticancer Compounds Chimia International Journal For Chemistry. 59: 81-84. DOI: 10.2533/000942905777676795 |
0.338 |
|
| 2005 |
Moret M, Tapavicza E, Guidoni L, Röhrig UF, Sulpizi M, Tavernelli I, Rothlisberger U. Quantum Mechanical/Molecular Mechanical (QM/MM) Car-Parrinello Simulations in Excited States Chimia International Journal For Chemistry. 59: 493-498. DOI: 10.2533/000942905777676128 |
0.418 |
|
| 2005 |
Lilienfeld OAv, Tavernelli I, Rothlisberger U, Sebastiani D. Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory Physical Review B. 71: 195119. DOI: 10.1103/Physrevb.71.195119 |
0.362 |
|
| 2005 |
Yazyev OV, Tavernelli I, Helm L, Rothlisberger U. Core spin-polarization correction in pseudopotential-based electronic structure calculations Physical Review B. 71: 115110. DOI: 10.1103/Physrevb.71.115110 |
0.321 |
|
| 2005 |
Tavernelli I, Röhrig UF, Rothlisberger U. Molecular dynamics in electronically excited states using time-dependent density functional theory Molecular Physics. 103: 963-981. DOI: 10.1080/00268970512331339378 |
0.439 |
|
| 2005 |
Dorcier A, Dyson PJ, Gossens C, Rothlisberger U, Scopelliti R, Tavernelli I. Binding of Organometallic Ruthenium(II) and Osmium(II) Complexes to an Oligonucleotide: A Combined Mass Spectrometric and Theoretical Study† Organometallics. 24: 2114-2123. DOI: 10.1021/Om049022A |
0.303 |
|
| 2004 |
von Lilienfeld OA, Tavernelli I, Rothlisberger U, Sebastiani D. Optimization of effective atom centered potentials for london dispersion forces in density functional theory. Physical Review Letters. 93: 153004. PMID 15524874 DOI: 10.1103/Physrevlett.93.153004 |
0.36 |
|
| 2003 |
Tavernelli I, Cotesta S, Di Iorio EE. Protein dynamics, thermal stability, and free-energy landscapes: a molecular dynamics investigation. Biophysical Journal. 85: 2641-9. PMID 14507727 DOI: 10.1016/S0006-3495(03)74687-6 |
0.357 |
|
| 2003 |
Cotesta S, Tavernelli I, Di Iorio EE. Dynamics of RNase-A and S-protein: a molecular dynamics simulation of the transition toward a folding intermediate. Biophysical Journal. 85: 2633-40. PMID 14507726 DOI: 10.1016/S0006-3495(03)74686-4 |
0.321 |
|
| 2002 |
Tavernelli I, Vuilleumier R, Sprik M. Ab initio molecular dynamics for molecules with variable numbers of electrons. Physical Review Letters. 88: 213002. PMID 12059475 DOI: 10.1103/PhysRevLett.88.213002 |
0.308 |
|
| 2001 |
Tavernelli I, Di Iorio EE. The interplay between protein dynamics and frustration of non-bonded interactions as revealed by molecular dynamics simulations Chemical Physics Letters. 345: 287-294. DOI: 10.1016/S0009-2614(01)00859-4 |
0.338 |
|
| Show low-probability matches. |