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Titolo Data di pubblicazione Autore(i) File
A fully automated implementation of VPT2 Infrared intensities 1-gen-2010 Vincenzo, Barone; Julien, Bloino; Guido, Ciro Achille; Lipparini, Filippo
A Gauge Invariant Multiscale Approach to Magnetic Spectroscopies in Condensed Phase: General Three-Layer Model, Computational Implementation and Pilot Applications 1-gen-2013 Lipparini, Filippo; Cappelli, Chiara; V., Barone
Absorption and Circular Dichroism Spectra of Molecular Aggregates With the Full Cumulant Expansion 1-gen-2020 Cupellini, Lorenzo; Lipparini, Filippo; Cao, Jianshu
Accurate interaction energies by spin component scaled Möller-Plesset second order perturbation theory calculations with optimized basis sets (SCS-MP2mod): Development and application to aromatic heterocycles 1-gen-2019 Cacelli, Ivo; Lipparini, Filippo; Greff da Silveira, Leandro; Jacobs, Matheus; Livotto, Paolo Roberto; Prampolini, Giacomo
Achieving Linear Scaling in Computational Cost for a Fully Polarizable MM/Continuum Embedding 1-gen-2015 Caprasecca, Stefano; Jurinovich, Sandro; Louis, Lagardère; Benjamin, Stamm; Lipparini, Filippo
Analytical first and second derivatives for a fully polarizable QM/Classical Hamiltonian 1-gen-2012 Lipparini, Filippo; Cappelli, Chiara; De, Mitri; N., Scalmani; G., Barone
An approximation strategy to compute accurate initial density matrices for repeated self-consistent field calculations at different geometries 1-gen-2020 Polack, E.; Mikhalev, A.; Dusson, G.; Stamm, B.; Lipparini, F.
A black-box, general purpose quadratic self-consistent field code with and without Cholesky decomposition of the two-electron integrals 1-gen-2021 Nottoli, T.; Gauss, J.; Lipparini, F.
Computation of forces arising from the polarizable continuum model within the domain-decomposition paradigm 1-gen-2017 Gatto, Paolo; Lipparini, Filippo; Stamm, Benjamin
Cost-Effective Treatment of Scalar Relativistic Effects for Multireference Systems: A CASSCF Implementation Based on the Spin-free Dirac-Coulomb Hamiltonian 1-gen-2016 Lipparini, Filippo; Gauss, Jürgen
Coupled Cluster Theory with Induced-Dipole Polarizable Embedding for Ground and Excited States 1-gen-2019 Ren, Sijin; Lipparini, Filippo; Mennucci, Benedetta; Caricato, Marco
Coupled-cluster techniques for computational chemistry: The CFOUR program package 1-gen-2020 Matthews, Devin A.; Cheng, Lan; Harding, Michael E.; Lipparini, Filippo; Stopkowicz, Stella; Jagau, Thomas-C.; Szalay, Péter G.; Gauss, Jürgen; Stanton, John F.
Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field 1-gen-2017 Donati, Greta; Wildman, Andrew; Caprasecca, Stefano; Lingerfelt, David B; Lipparini, Filippo; Mennucci, Benedetta; Li, Xiaosong
Electronic Circular Dichroism Imaging (ECDi) Casts a New Light on the Origin of Solid-State Chiroptical Properties 1-gen-2022 Gorecki, M.; Lipparini, F.; Albano, G.; Javorfi, T.; Hussain, R.; Siligardi, G.; Pescitelli, G.; Di Bari, L.
Elucidating the role of structural fluctuations, and intermolecular and vibronic interactions in the spectroscopic response of a bacteriophytochrome 1-gen-2020 Macaluso, V.; Cupellini, L.; Salvadori, G.; Lipparini, F.; Mennucci, B.
Embedding effects on charge-transport parameters in molecular organic materials 1-gen-2007 Lipparini, Filippo; Mennucci, Benedetta
Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation 1-gen-2021 Nottoli, M.; Nifosi, R.; Mennucci, B.; Lipparini, F.
An enhanced sampling QM/AMOEBA approach: The case of the excited state intramolecular proton transfer in solvated 3-hydroxyflavone 1-gen-2021 Nottoli, M.; Bondanza, M.; Lipparini, F.; Mennucci, B.
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)] 1-gen-2011 Cappelli, Chiara; Lipparini, Filippo; Bloino, J; Barone, V.
Excited state Born-Oppenheimer molecular dynamics through coupling between time dependent DFT and AMOEBA 1-gen-2020 Nottoli, M.; Mennucci, B.; Lipparini, F.