| Promoting transparency and reproducibility in enhanced molecular simulations Nature methods 16 (8), 670-673, 2019 | 840 | 2019 |
| Glucose in aqueous solution by first principles molecular dynamics C Molteni, M Parrinello Journal of the American Chemical Society 120 (9), 2168-2171, 1998 | 194 | 1998 |
| Structural properties of green tea catechins D Botten, G Fugallo, F Fraternali, C Molteni The Journal of Physical Chemistry B 119 (40), 12860-12867, 2015 | 152 | 2015 |
| Excited states of biological chromophores studied using many-body perturbation theory: Effects of resonant-antiresonant coupling and dynamical screening Y Ma, M Rohlfing, C Molteni Physical Review B—Condensed Matter and Materials Physics 80 (24), 241405, 2009 | 121 | 2009 |
| Modeling the excited states of biological chromophores within many-body green’s function theory Y Ma, M Rohlfing, C Molteni Journal of Chemical Theory and Computation 6 (1), 257-265, 2010 | 113 | 2010 |
| Sliding mechanisms in aluminum grain boundaries C Molteni, N Marzari, MC Payne, V Heine Physical Review Letters 79 (5), 869, 1997 | 98 | 1997 |
| First principles simulation of grain boundary sliding C Molteni, GP Francis, MC Payne, V Heine Physical review letters 76 (8), 1284, 1996 | 79 | 1996 |
| An excited state density functional theory study of the rhodopsin chromophore C Molteni, I Frank, M Parrinello Journal of the American Chemical Society 121 (51), 12177-12183, 1999 | 74 | 1999 |
| GABA binding to an insect GABA receptor: a molecular dynamics and mutagenesis study JA Ashby, IV McGonigle, KL Price, N Cohen, F Comitani, DA Dougherty, ... Biophysical Journal 103 (10), 2071-2081, 2012 | 64 | 2012 |
| Structural Relaxations in Electronically Excited Poly(-phenylene) E Artacho, M Rohlfing, M Côté, PD Haynes, RJ Needs, C Molteni Physical review letters 93 (11), 116401, 2004 | 64 | 2004 |
| Ab Initio Molecular Dynamics with a Classical Pressure Reservoir: Simulation of Pressure-Induced Amorphization in a Cluster R Martoňák, C Molteni, M Parrinello Physical Review Letters 84 (4), 682, 2000 | 62 | 2000 |
| Trans−cis Switching Mechanisms in Proline Analogues and Their Relevance for the Gating of the 5-HT3 Receptor C Melis, G Bussi, SCR Lummis, C Molteni The journal of physical chemistry B 113 (35), 12148-12153, 2009 | 58 | 2009 |
| Structure and properties of amorphous gallium arsenide by tight-binding molecular dynamics C Molteni, L Colombo, L Miglio Physical Review B 50 (7), 4371, 1994 | 57 | 1994 |
| Mechanism of action of cyclophilin a explored by metadynamics simulations V Leone, G Lattanzi, C Molteni, P Carloni Biophysical Journal 96 (3), 441a, 2009 | 55 | 2009 |
| The free energy landscape of GABA binding to a pentameric ligand-gated ion channel and its disruption by mutations F Comitani, V Limongelli, C Molteni Journal of chemical theory and computation 12 (7), 3398-3406, 2016 | 53 | 2016 |
| Boron nitride polymers: Building blocks for organic electronic devices M Côté, PD Haynes, C Molteni Physical Review B 63 (12), 125207, 2001 | 51 | 2001 |
| Operando Measurement of Layer Breathing Modes in Lithiated Graphite H Yadegari, MA Koronfel, K Wang, DB Thornton, IEL Stephens, C Molteni, ... ACS Energy Letters 6 (4), 1633-1638, 2021 | 47 | 2021 |
| DeepIce: A deep neural network approach to identify ice and water molecules M Fulford, M Salvalaglio, C Molteni Journal of Chemical Information and Modeling 59 (5), 2141-2149, 2019 | 46 | 2019 |
| Time‐Resolved Fluorescence Anisotropy of a Molecular Rotor Resolves Microscopic Viscosity Parameters in Complex Environments IE Steinmark, PH Chung, RM Ziolek, B Cornell, P Smith, JA Levitt, ... Small 16 (22), 1907139, 2020 | 43 | 2020 |
| Pressure-induced structural transformations in a medium-sized silicon nanocrystal by tight-binding molecular dynamics R Martoňák, L Colombo, C Molteni, M Parrinello The Journal of chemical physics 117 (24), 11329-11335, 2002 | 43 | 2002 |
