Filippo Lipparini
0000-0002-4947-3912
9 papers found
Refreshing results…
Cholesky decomposition of two-electron integrals in quantum-chemical calculations with perturbative or finite magnetic fields using gauge-including atomic orbitals
NMR chemical shift computations at second-order Møller–Plesset perturbation theory using gauge-including atomic orbitals and Cholesky-decomposed two-electron integrals
An approximation strategy to compute accurate initial density matrices for repeated self-consistent field calculations at different geometries
Coupled-cluster techniques for computational chemistry: The CFOUR program package
Quantum Calculations in Solution of Energies, Structures, and Properties with a Domain Decomposition Polarizable Continuum Model
How to make continuum solvation incredibly fast in a few simple steps: A practical guide to the domain decomposition paradigm for the conductor-like screening model
Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields
Computation of forces arising from the polarizable continuum model within the domain-decomposition paradigm
Perspective: Polarizable continuum models for quantum-mechanical descriptions
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