| 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 | 659 | 2004 |
| Isobaric− isothermal molecular dynamics simulations utilizing density functional theory: an assessment of the structure and density of water at near-ambient conditions J Schmidt, J VandeVondele, IFW Kuo, D Sebastiani, JI Siepmann, J Hutter, ... The Journal of Physical Chemistry B 113 (35), 11959-11964, 2009 | 394 | 2009 |
| A new ab-initio approach for NMR chemical shifts in periodic systems D Sebastiani, M Parrinello The Journal of Physical Chemistry A 105 (10), 1951-1958, 2001 | 258 | 2001 |
| Mixed Grotthuss and vehicle transport mechanism in proton conducting polymers from ab initio molecular dynamics simulations GA Luduena, TD Kühne, D Sebastiani Chemistry of Materials 23 (6), 1424-1429, 2011 | 234 | 2011 |
| Generalized variational density functional perturbation theory A Putrino, D Sebastiani, M Parrinello The Journal of Chemical Physics 113 (17), 7102-7109, 2000 | 227 | 2000 |
| A strategy for revealing the packing in semicrystalline π‐conjugated polymers: crystal structure of bulk poly‐3‐hexyl‐thiophene (P3HT) D Dudenko, A Kiersnowski, J Shu, W Pisula, D Sebastiani, HW Spiess, ... Angewandte Chemie 124 (44), 11230-11234, 2012 | 218 | 2012 |
| High-Resolution Solid-State NMR Studies of Imidazole-Based Proton Conductors: Structure Motifs and Chemical Exchange from 1H NMR GR Goward, MFH Schuster, D Sebastiani, I Schnell, HW Spiess The Journal of Physical Chemistry B 106 (36), 9322-9334, 2002 | 199 | 2002 |
| High-resolution solid-state NMR studies of poly (vinyl phosphonic acid) proton-conducting polymer: Molecular structure and proton dynamics YJ Lee, B Bingöl, T Murakhtina, D Sebastiani, WH Meyer, G Wegner, ... The Journal of Physical Chemistry B 111 (33), 9711-9721, 2007 | 193 | 2007 |
| From armchair to zigzag peripheries in nanographenes M Kastler, J Schmidt, W Pisula, D Sebastiani, K Müllen Journal of the American Chemical Society 128 (29), 9526-9534, 2006 | 179 | 2006 |
| Annularly fused hexapyrrolohexaazacoronenes: an extended p system with multiple interior nitrogen atoms displays stable oxidation states M Takase, V Enkelmann, D Sebastiani, M Baumgarten, K Müllen ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH- 46 (29), 5524, 2007 | 167 | 2007 |
| Ab initio molecular dynamics-based assignment of the protonation state of pepstatin A/HIV-1 protease cleavage site S Piana, D Sebastiani, P Carloni, M Parrinello Journal of the American Chemical Society 123 (36), 8730-8737, 2001 | 162 | 2001 |
| Benzoxazine oligomers: Evidence for a helical structure from solid-state NMR spectroscopy and DFT-based dynamics and chemical shift calculations GR Goward, D Sebastiani, I Schnell, HW Spiess, HD Kim, H Ishida Journal of the American Chemical Society 125 (19), 5792-5800, 2003 | 147 | 2003 |
| Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory OA von Lilienfeld, I Tavernelli, U Rothlisberger, D Sebastiani Physical Review B 71 (19), 195119, 2005 | 140 | 2005 |
| 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 | 137 | 2005 |
| Self-assembly of dendronized Perylene bisimides into complex helical columns V Percec, M Peterca, T Tadjiev, X Zeng, G Ungar, P Leowanawat, E Aqad, ... Journal of the American Chemical Society 133 (31), 12197-12219, 2011 | 134 | 2011 |
| Supramolecular Assembly of Dendritic Polymers Elucidated by 1H and 13C Solid-State MAS NMR Spectroscopy A Rapp, I Schnell, D Sebastiani, SP Brown, V Percec, HW Spiess Journal of the American Chemical Society 125 (43), 13284-13297, 2003 | 134 | 2003 |
| Bulk chemical shifts in hydrogen-bonded systems from first-principles calculations and solid-state-NMR J Schmidt, A Hoffmann, HW Spiess, D Sebastiani The Journal of Physical Chemistry B 110 (46), 23204-23210, 2006 | 122 | 2006 |
| Current densities and nucleus‐independent chemical shift maps from reciprocal‐space density functional perturbation theory calculations D Sebastiani ChemPhysChem 7 (1), 164-175, 2006 | 106 | 2006 |
| Proton momentum distribution in water: an open path integral molecular dynamics study JA Morrone, V Srinivasan, D Sebastiani, R Car The Journal of chemical physics 126 (23), 234504, 2007 | 91 | 2007 |
| Ab‐initio Study of NMR Chemical Shifts of Water Under Normal and Supercritical Conditions D Sebastiani, M Parrinello ChemPhysChem 3 (8), 675-679, 2002 | 88 | 2002 |
