Filippo Lipparini
Filippo Lipparini
Dipartimento di Chimica e Chimica Industriale, Università di Pisa
Adresse e-mail validée de unipi.it
TitreCitée parAnnée
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
1142012
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
1042011
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
1032010
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
902012
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
882010
A QM/MM approach using the AMOEBA polarizable embedding: from ground state energies to electronic excitations
D Loco, E Polack, S Caprasecca, L Lagardère, F Lipparini, JP Piquemal, ...
Journal of chemical theory and computation 12 (8), 3654-3661, 2016
642016
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
592012
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
562013
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
552013
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
542014
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
432013
Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects
C Cappelli, F Lipparini, J Bloino, V Barone
The Journal of chemical physics 135 (10), 104505, 2011
422011
Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects
C Cappelli, F Lipparini, J Bloino, V Barone
The Journal of chemical physics 135 (10), 104505, 2011
422011
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
412016
Toward ab initio anharmonic vibrational circular dichroism spectra in the condensed phase
C Cappelli, J Bloino, F Lipparini, V Barone
The journal of physical chemistry letters 3 (13), 1766-1773, 2012
412012
Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II. Toward Massively Parallel Computations Using Smooth Particle Mesh Ewald
L Lagardere, F Lipparini, E Polack, B Stamm, E Cances, M Schnieders, ...
Journal of chemical theory and computation 11 (6), 2589-2599, 2015
372015
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
362018
Polarizable molecular dynamics in a polarizable continuum solvent
F Lipparini, L Lagardère, C Raynaud, B Stamm, E Cancès, B Mennucci, ...
Journal of chemical theory and computation 11 (2), 623-634, 2015
292015
Vertical electronic excitations in solution with the EOM-CCSD method combined with a polarizable explicit/implicit solvent model
M Caricato, F Lipparini, G Scalmani, C Cappelli, V Barone
Journal of chemical theory and computation 9 (7), 3035-3042, 2013
292013
Perspective: Polarizable continuum models for quantum-mechanical descriptions
F Lipparini, B Mennucci
The Journal of chemical physics 144 (16), 160901, 2016
282016
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