| Coupled-cluster techniques for computational chemistry: The CFOUR program package DA Matthews, L Cheng, ME Harding, F Lipparini, S Stopkowicz, TC Jagau, ... The Journal of Chemical Physics 152 (21), 214108, 2020 | 198 | 2020 |
| Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields L Lagardère, LH Jolly, F Lipparini, F Aviat, B Stamm, ZF Jing, M Harger, ... Chemical science 9 (4), 956-972, 2018 | 151 | 2018 |
| Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments V Barone, A Baiardi, M Biczysko, J Bloino, C Cappelli, F Lipparini Physical Chemistry Chemical Physics 14 (36), 12404-12422, 2012 | 146 | 2012 |
| A fully automated implementation of VPT2 Infrared intensities V Barone, J Bloino, CA Guido, F Lipparini Chemical Physics Letters 496 (1-3), 157-161, 2010 | 141 | 2010 |
| Polarizable force fields and polarizable continuum model: A fluctuating charges/PCM approach. 1. Theory and implementation F Lipparini, V Barone Journal of chemical theory and computation 7 (11), 3711-3724, 2011 | 139 | 2011 |
| A variational formulation of the polarizable continuum model F Lipparini, G Scalmani, B Mennucci, E Cancès, M Caricato, MJ Frisch The Journal of chemical physics 133 (1), 014106, 2010 | 133 | 2010 |
| A QM/MM approach using the AMOEBA polarizable embedding: from ground state energies to electronic excitations D Loco, É Polack, S Caprasecca, L Lagardère, F Lipparini, JP Piquemal, ... Journal of chemical theory and computation 12 (8), 3654-3661, 2016 | 126 | 2016 |
| Linear response theory and electronic transition energies for a fully polarizable QM/classical Hamiltonian F Lipparini, C Cappelli, V Barone Journal of chemical theory and computation 8 (11), 4153-4165, 2012 | 118 | 2012 |
| Fast domain decomposition algorithm for continuum solvation models: Energy and first derivatives F Lipparini, B Stamm, E Cances, Y Maday, B Mennucci Journal of chemical theory and computation 9 (8), 3637-3648, 2013 | 92 | 2013 |
| A mountaineering strategy to excited states: Highly accurate energies and benchmarks for medium sized molecules PF Loos, F Lipparini, M Boggio-Pasqua, A Scemama, D Jacquemin Journal of Chemical Theory and Computation 16 (3), 1711-1741, 2020 | 86 | 2020 |
| The optical rotation of methyloxirane in aqueous solution: a never ending story? F Lipparini, F Egidi, C Cappelli, V Barone Journal of Chemical Theory and Computation 9 (4), 1880-1884, 2013 | 77 | 2013 |
| Hybrid QM/MM molecular dynamics with AMOEBA polarizable embedding D Loco, L Lagardère, S Caprasecca, F Lipparini, B Mennucci, ... Journal of chemical theory and computation 13 (9), 4025-4033, 2017 | 74 | 2017 |
| Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: I. toward massively parallel direct space computations F Lipparini, L Lagardère, B Stamm, E Cancès, M Schnieders, P Ren, ... Journal of Chemical Theory and Computation 10 (4), 1638-1651, 2014 | 74 | 2014 |
| LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields EG Kratz, AR Walker, L Lagardère, F Lipparini, JP Piquemal, ... Journal of computational chemistry 37 (11), 1019-1029, 2016 | 73 | 2016 |
| Perspective: Polarizable continuum models for quantum-mechanical descriptions F Lipparini, B Mennucci The Journal of chemical physics 144 (16), 160901, 2016 | 73 | 2016 |
| Analytical first and second derivatives for a fully polarizable QM/classical hamiltonian F Lipparini, C Cappelli, G Scalmani, N De Mitri, V Barone Journal of Chemical Theory and Computation 8 (11), 4270-4278, 2012 | 73 | 2012 |
| Virtual orbital many-body expansions: A possible route towards the full configuration interaction limit JJ Eriksen, F Lipparini, J Gauss The Journal of Physical Chemistry Letters 8 (18), 4633-4639, 2017 | 60 | 2017 |
| Polarizable embedding QM/MM: the future gold standard for complex (bio) systems? M Bondanza, M Nottoli, L Cupellini, F Lipparini, B Mennucci Physical Chemistry Chemical Physics 22 (26), 14433-14448, 2020 | 58 | 2020 |
| Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy F Lipparini, G Scalmani, L Lagardère, B Stamm, E Cancès, Y Maday, ... The Journal of chemical physics 141 (18), 184108, 2014 | 54 | 2014 |
| A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: General three-layer model, computational implementation and pilot applications F Lipparini, C Cappelli, V Barone The Journal of chemical physics 138 (23), 234108, 2013 | 52 | 2013 |
Benjamin StammCenter for Computational Engineering Science, RWTH Aachen UniversityVerified email at acom.rwth-aachen.de
