Filippo Lipparini

发表

LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields

Jean-Philip Piquemal, Louis Lagardère, Alice R. Walker, 2016, J. Comput. Chem..

Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives.

Benjamin Stamm, Yvon Maday, Benedetta Mennucci, 2013, Journal of chemical theory and computation.

Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: II. Toward massively parallel computations using smooth particle mesh Ewald.

Benjamin Stamm, Yvon Maday, Pengyu Ren, 2015, Journal of chemical theory and computation.

Achieving linear scaling in computational cost for a fully polarizable MM/continuum embedding.

Benjamin Stamm, Louis Lagardère, Sandro Jurinovich, 2015, Journal of chemical theory and computation.

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: I. Toward Massively Parallel Direct Space Computations

Benjamin Stamm, Yvon Maday, Jean-Philip Piquemal, 2014 .

Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc04531j

Nohad Gresh, Benjamin Stamm, Yvon Maday, 2017, Chemical science.

Is There a Quadruple Fe-C Bond in FeC(CO)3?

Filippo Lipparini, Tommaso Nottoli, F. Lipparini, 2021, Comput..

Polarizable molecular dynamics in a polarizable continuum solvent.

Benjamin Stamm, Yvon Maday, Jean-Philip Piquemal, 2015, Journal of chemical theory and computation.

Non covalent interactions in RNA and DNA base pairs: a quantum-mechanical study of the coupling between solvent and electronic density.

Giovanni Scalmani, Benedetta Mennucci, Filippo Lipparini, 2009, Physical chemistry chemical physics : PCCP.

A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations.

Jean-Philip Piquemal, Benedetta Mennucci, Louis Lagardère, 2016, Journal of chemical theory and computation.

Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation.

Vincenzo Barone, Filippo Lipparini, F. Lipparini, 2011, Journal of chemical theory and computation.

Computation of forces arising from the polarizable continuum model within the domain-decomposition paradigm.

Benjamin Stamm, Paolo Gatto, Filippo Lipparini, 2017, The Journal of chemical physics.

Self-Consistent Field and Polarizable Continuum Model: A New Strategy of Solution for the Coupled Equations.

Giovanni Scalmani, Benedetta Mennucci, Michael J Frisch, 2011, Journal of chemical theory and computation.

Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach.

Benjamin Stamm, Giovanni Scalmani, Yvon Maday, 2014, The journal of physical chemistry letters.

A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: general three-layer model, computational implementation and pilot applications.

Vincenzo Barone, Chiara Cappelli, Filippo Lipparini, 2013, The Journal of chemical physics.

Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding.

Jean-Philip Piquemal, Benedetta Mennucci, Louis Lagardère, 2017, Journal of chemical theory and computation.

Perspective: Polarizable continuum models for quantum-mechanical descriptions.

Benedetta Mennucci, Filippo Lipparini, F. Lipparini, 2016, The Journal of chemical physics.

A new discretization for the polarizable continuum model within the domain decomposition paradigm.

Benjamin Stamm, Yvon Maday, Eric Cancès, 2016, The Journal of chemical physics.

A variational formulation of the polarizable continuum model.

Giovanni Scalmani, Benedetta Mennucci, Eric Cancès, 2010, The Journal of chemical physics.

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald.

Benjamin Stamm, Yvon Maday, Jean-Philip Piquemal, 2014, Journal of chemical theory and computation.

Linear Response Theory and Electronic Transition Energies for a Fully Polarizable QM/Classical Hamiltonian.

Vincenzo Barone, Chiara Cappelli, Filippo Lipparini, 2012, Journal of chemical theory and computation.

Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian.

Giovanni Scalmani, Vincenzo Barone, Chiara Cappelli, 2012, Journal of chemical theory and computation.

Quantum, classical, and hybrid QM/MM calculations in solution: general implementation of the ddCOSMO linear scaling strategy.

Benjamin Stamm, Giovanni Scalmani, Yvon Maday, 2014, The Journal of chemical physics.