Filippo Lipparini
Filippo Lipparini
Dipartimento di Chimica e Chimica Industriale, Universitā di Pisa
Verifierad e-postadress på unipi.it
Titel
Citeras av
Citeras av
År
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
1312012
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
1282011
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
1222010
A variational formulation of the polarizable continuum model
F Lipparini, G Scalmani, B Mennucci, E Cancčs, M Caricato, MJ Frisch
The Journal of chemical physics 133 (1), 014106, 2010
1132010
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
1122012
A QM/MM approach using the AMOEBA polarizable embedding: from ground state energies to electronic excitations
D Loco, É Polack, S Caprasecca, L Lagardčre, F Lipparini, JP Piquemal, ...
Journal of chemical theory and computation 12 (8), 3654-3661, 2016
1012016
Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields
L Lagardčre, LH Jolly, F Lipparini, F Aviat, B Stamm, ZF Jing, M Harger, ...
Chemical science 9 (4), 956-972, 2018
952018
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
752013
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
732013
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
682014
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
682012
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
632020
LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields
EG Kratz, AR Walker, L Lagardčre, F Lipparini, JP Piquemal, ...
Journal of computational chemistry 37 (11), 1019-1029, 2016
602016
Perspective: Polarizable continuum models for quantum-mechanical descriptions
F Lipparini, B Mennucci
The Journal of chemical physics 144 (16), 160901, 2016
552016
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
502017
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
502013
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
502012
Hybrid QM/MM molecular dynamics with AMOEBA polarizable embedding
D Loco, L Lagardčre, S Caprasecca, F Lipparini, B Mennucci, ...
Journal of chemical theory and computation 13 (9), 4025-4033, 2017
492017
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
482020
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
472011
Systemet kan inte utföra åtgärden just nu. Försök igen senare.
Artiklar 1–20