F
Filippo Lipparini
Researcher at University of Pisa
Publications - 94
Citations - 3339
Filippo Lipparini is an academic researcher from University of Pisa. The author has contributed to research in topics: Polarizable continuum model & QM/MM. The author has an hindex of 28, co-authored 81 publications receiving 2361 citations. Previous affiliations of Filippo Lipparini include University of Paris & Scuola Normale Superiore di Pisa.
Papers
More filters
Journal ArticleDOI
Coupled-cluster techniques for computational chemistry: The CFOUR program package
Devin A. Matthews,Lan Cheng,Michael E. Harding,Filippo Lipparini,Stella Stopkowicz,Thomas-C. Jagau,Péter G. Szalay,Jürgen Gauss,John F. Stanton +8 more
TL;DR: An up-to-date overview of the CFOUR program system and its well-known capabilities for high-level coupled-cluster theory and its application to molecular properties is given.
Journal ArticleDOI
Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields
Louis Lagardère,Luc-Henri Jolly,Filippo Lipparini,Félix Aviat,Benjamin Stamm,Zhifeng Jing,Matthew Harger,Hedieh Torabifard,G. Andrés Cisneros,Michael J. Schnieders,Nohad Gresh,Yvon Maday,Yvon Maday,Yvon Maday,Pengyu Ren,Jay W. Ponder,Jean-Philip Piquemal,Jean-Philip Piquemal,Jean-Philip Piquemal +18 more
TL;DR: Tinker-HP is massively parallel software dedicated to polarizable molecular dynamics and its successor, Tinker-HP2, aims to address the challenge of integrating parallel NoSQL data stores to solve the challenges of discrete-time molecular dynamics.
Journal ArticleDOI
Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation.
TL;DR: The polarizable continuum model is used to provide nonperiodic boundary conditions for molecular dynamics simulations of aqueous solutions and the extended lagrangian method is extensively discussed, with specific reference to the fluctuating charge model.
Journal ArticleDOI
A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations.
Daniele Loco,Étienne Polack,Stefano Caprasecca,Louis Lagardère,Filippo Lipparini,Jean-Philip Piquemal,Jean-Philip Piquemal,Jean-Philip Piquemal,Benedetta Mennucci +8 more
TL;DR: The results show that the QM/AMOEBA model not only properly describes specific and bulk effects in the ground state but it also correctly responds to the large change in the solute electronic charge distribution upon excitation.
Journal ArticleDOI
A fully automated implementation of VPT2 Infrared intensities
TL;DR: A fully automated implementation of the anharmonic second order perturbative correction to the infrared absorption intensities in the G aussian suite of programs is presented.