Sfoglia per Autore
Embedding effects on charge-transport parameters in molecular organic materials
2007-01-01 Lipparini, Filippo; Mennucci, Benedetta
Non covalent interactions in RNA and DNA base pairs: a quantum-mechanical study of the coupling between solvent and electronic density
2009-01-01 Lipparini, Filippo; G., Scalmani; Mennucci, Benedetta
Variational Formulation of the Polarizable Continuum Model
2010-01-01 Lipparini, Filippo; G., Scalmani; Mennucci, Benedetta; E., Cances; M., Caricato; M. J., Frisch
A fully automated implementation of VPT2 Infrared intensities
2010-01-01 Vincenzo, Barone; Julien, Bloino; Guido, Ciro Achille; Lipparini, Filippo
Erratum: “Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects” [J. Chem. Phys. 135, 104505 (2011)]
2011-01-01 Cappelli, Chiara; Lipparini, Filippo; Bloino, J; Barone, V.
Towards and Accurate Description of Anharmonic Infrared Spectra in Solution within the Polarizable Continuum Model: Reaction Field, Cavity Field and Nonequilibrium Effects
2011-01-01 Cappelli, Chiara; Lipparini, Filippo; Bloino, J; Barone, V.
Self Consistent Field and Polarizable Continuum Model: a new strategy of solution for the coupled equations
2011-01-01 Lipparini, Filippo; G., Scalmani; Mennucci, Benedetta; M. J., Frisch
Polarizable force fields and polarizable continuum model: A fluctuating charges/PCM approach. 1. Theory and implementation
2011-01-01 Lipparini, Filippo; Barone, Vincenzo
Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments
2012-01-01 Barone, Vincenzo; Baiardi, Alberto; Biczysko, Malgorzata; Bloino, Julien; Cappelli, Chiara; Lipparini, Filippo
Linear response theory and electronic transition energies for a fully polarizable QM/Classical Hamiltonian
2012-01-01 Lipparini, Filippo; Cappelli, Chiara; Barone, V.
Toward ab-initio Anharmonic Vibrational Circular Dichroism Spectra in Condensed Phase
2012-01-01 Cappelli, Chiara; J., Bloino; Lipparini, Filippo; V., Barone
Analytical first and second derivatives for a fully polarizable QM/Classical Hamiltonian
2012-01-01 Lipparini, Filippo; Cappelli, Chiara; De, Mitri; N., Scalmani; G., Barone
Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit Solvent Model
2013-01-01 M., Caricato; Lipparini, Filippo; G., Scalmani; Cappelli, Chiara; V., Barone
A Gauge Invariant Multiscale Approach to Magnetic Spectroscopies in Condensed Phase: General Three-Layer Model, Computational Implementation and Pilot Applications
2013-01-01 Lipparini, Filippo; Cappelli, Chiara; V., Barone
Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives
2013-01-01 Lipparini, Filippo; Benjamin, Stamm; Eric, Cances; Yvon, Maday; Mennucci, Benedetta
The Optical Rotation of Methyloxirane in Aqueous Solution: a Never Ending Story?
2013-01-01 Lipparini, Filippo; F., Egidi; Cappelli, Chiara; V., Barone
Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy
2014-01-01 Lipparini, Filippo; Scalmani, Giovanni; Lagardère, Louis; Stamm, Benjamin; Cancès, Eric; Maday, Yvon; Piquemal, Jean Philip; Frisch, Michael J.; Mennucci, Benedetta
Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach
2014-01-01 Lipparini, Filippo; Louis, Lagardère; Giovanni, Scalmani; Benjamin, Stamm; Eric, Cancès; Yvon, Maday; Jean Philip, Piquemal; Michael J., Frisch; Mennucci, Benedetta
Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: I. Toward massively parallel direct space computations
2014-01-01 Lipparini, Filippo; Lagardã¨re, Louis; Stamm, Benjamin; Cancã¨s, Eric; Schnieders, Michael; Ren, Pengyu; Maday, Yvon; Piquemal, Jean Philip
Addressing the issues of non-isotropy and non-additivity in the development of quantum chemistry-grounded polarizable molecular mechanics
2015-01-01 Gresh, N.; Hage, K. E.; Goldwaser, E.; de Courcy, B.; Chaudret, R.; Perahia, D.; Narth, C.; Lagardere, L.; Lipparini, F.; Piquemal, J. -P.
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