Sfoglia per Autore
A black-box, general purpose quadratic self-consistent field code with and without Cholesky decomposition of the two-electron integrals
2021-01-01 Nottoli, T.; Gauss, J.; Lipparini, F.
Hybrid QM/classical models: Methodological advances and new applications
2021-01-01 Lipparini, Filippo; Mennucci, Benedetta
A Proline Mimetic for the Design of New Stable Secondary Structures: Solvent-Dependent Amide Bond Isomerization of (S)-Indoline-2-carboxylic Acid Derivatives
2021-01-01 Pollastrini, Matteo; Lipparini, Filippo; Pasquinelli, Luca; Balzano, Federica; Barretta, Gloria Uccello; Pescitelli, Gennaro; Angelici, Gaetano
From crystallographic data to the solution structure of photoreceptors: the case of the AppA BLUF domain
2021-01-01 Hashem, S; Macaluso, V; Nottoli, M; Lipparini, F; Cupellini, L; Mennucci, B
Grassmann Extrapolation of Density Matrices for Born-Oppenheimer Molecular Dynamics
2021-01-01 Polack, E.; Dusson, G.; Stamm, B.; Lipparini, F.
Multiscale Models for Light-Driven Processes
2021-01-01 Nottoli, Michele; Cupellini, Lorenzo; Lipparini, Filippo; Granucci, Giovanni; Mennucci, Benedetta
QUESTDB: A database of highly accurate excitation energies for the electronic structure community
2021-01-01 Veril, M.; Scemama, A.; Caffarel, M.; Lipparini, F.; Boggio-Pasqua, M.; Jacquemin, D.; Loos, P. -F.
Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation
2021-01-01 Nottoli, M.; Nifosi, R.; Mennucci, B.; Lipparini, F.
Ultrafast Transient Infrared Spectroscopy of Photoreceptors with Polarizable QM/MM Dynamics
2021-01-01 Macaluso, V.; Hashem, S.; Nottoli, M.; Lipparini, F.; Cupellini, L.; Mennucci, B.
How accurate are EOM-CC4 vertical excitation energies?
2021-01-01 Loos, P. -F.; Matthews, D. A.; Lipparini, F.; Jacquemin, D.
NMR chemical shift computations at second-order Møller-Plesset perturbation theory using gauge-including atomic orbitals and Cholesky-decomposed two-electron integrals
2021-01-01 Burger, Sophia; Lipparini, Filippo; Gauss, Jürgen; Stopkowicz, Stella
An enhanced sampling QM/AMOEBA approach: The case of the excited state intramolecular proton transfer in solvated 3-hydroxyflavone
2021-01-01 Nottoli, M.; Bondanza, M.; Lipparini, F.; Mennucci, B.
Is There a Quadruple Fe-C Bond in FeC(CO)3?
2021-01-01 Nottoli, Tommaso; Lipparini, Filippo
Molecular Dynamics Simulations Enforcing Nonperiodic Boundary Conditions: New Developments and Application to the Solvent Shifts of Nitroxide Magnetic Parameters
2022-01-01 Mancini, G.; Fuse, M.; Lipparini, F.; Nottoli, M.; Scalmani, G.; Barone, V.
Fast Approximate but Accurate QM/MM Interactions for Polarizable Embedding
2022-01-01 Reinholdt, P.; Kongsted, J.; Lipparini, F.
Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation
2022-01-01 Bondanza, M.; Demoulin, B.; Lipparini, F.; Barbatti, M.; Mennucci, B.
The He-H3+ complex. II. Infrared predissociation spectrum and energy term diagram
2022-01-01 Salomon, T.; Brackertz, S.; Asvany, O.; Savic, I.; Gerlich, D.; Harding, M. E.; Lipparini, F.; Gauss, J.; van der Avoird, A.; Schlemmer, S.
A Mountaineering Strategy to Excited States: Revising Reference Values with EOM-CC4
2022-01-01 Loos, P. -F.; Lipparini, F.; Matthews, D. A.; Blondel, A.; Jacquemin, D.
Coarse-Graining ddCOSMO through an Interface between Tinker and the ddX Library
2022-01-01 Nottoli, M.; Mikhalev, A.; Stamm, B.; Lipparini, F.
Electronic Circular Dichroism Imaging (ECDi) Casts a New Light on the Origin of Solid-State Chiroptical Properties
2022-01-01 Gorecki, M.; Lipparini, F.; Albano, G.; Javorfi, T.; Hussain, R.; Siligardi, G.; Pescitelli, G.; Di Bari, L.
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