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List of works by Filippo Lipparini

A Many-Body, Fully Polarizable Approach to QM/MM Simulations

scientific article published on 19 November 2020

A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules

scientific article published on 06 February 2020

A Mountaineering Strategy to Excited States: Revising Reference Values with EOM-CC4

scientific article published on 23 June 2022

A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations

scientific article published on 24 June 2016

A black-box, general purpose quadratic self-consistent field code with and without Cholesky decomposition of the two-electron integrals

scientific article published in 2021

A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: general three-layer model, computational implementation and pilot applications

scientific article published in June 2013

A new discretization for the polarizable continuum model within the domain decomposition paradigm.

scientific article published in February 2016

A polarizable QM/MM description of environment effects on NMR shieldings: from solvated molecules to pigment–protein complexes

A variational formulation of the polarizable continuum model

article

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

scientific article published on 01 June 2019

Achieving linear scaling in computational cost for a fully polarizable MM/continuum embedding.

scientific article published in February 2015

Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian

scientific article published on 11 October 2012

Cholesky decomposition of two-electron integrals in quantum-chemical calculations with perturbative or finite magnetic fields using gauge-including atomic orbitals

scientific article published in 2022

Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition

scientific article published in 2022

Computation of forces arising from the polarizable continuum model within the domain-decomposition paradigm.

scientific article

Cost-Effective Treatment of Scalar Relativistic Effects for Multireference Systems: A CASSCF Implementation Based on the Spin-free Dirac-Coulomb Hamiltonian

scientific article published on 05 August 2016

Coupled Cluster Theory with Induced Dipole Polarizable Embedding for Ground and Excited States

scientific article published on 17 July 2019

Coupled-cluster techniques for computational chemistry: The CFOUR program package

scientific article published on 01 June 2020

Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field

scientific article published on 10 October 2017

Elucidating the role of structural fluctuations, and intermolecular and vibronic interactions in the spectroscopic response of a bacteriophytochrome

scientific article published on 07 April 2020

Embedding effects on charge-transport parameters in molecular organic materials

article

Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation

scientific article published on 06 September 2021

Excited state Born-Oppenheimer molecular dynamics through coupling between time dependent DFT and AMOEBA

scientific article published on 26 August 2020

Fast Approximate but Accurate QM/MM Interactions for Polarizable Embedding

scientific article published on 24 December 2021

Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives

scientific article published on 22 July 2013

Gas-Phase Vibrational Spectroscopy of the Hydrocarbon Cations l-C3H+, HC3H+, and c-C3H2+: Structures, Isomers, and the Influence of Ne-Tagging

scientific article published on 05 September 2019

General Linear Scaling Implementation of Polarizable Embedding Schemes

scientific article published on 30 July 2019

General formulation of polarizable embedding models and of their coupling

scientific article published on 01 December 2020

Grassmann Extrapolation of Density Matrices for Born–Oppenheimer Molecular Dynamics

scientific article published on 09 October 2021

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

Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding.

scientific article published on 31 July 2017

Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments.

scientific article published on 06 July 2012

Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac-Coulomb Hamiltonian: Application to the Monoxides of Titanium, Zirconium, and Hafnium

scientific article published on 13 June 2017

LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields.

scientific article published on 18 January 2016

Linear Response Theory and Electronic Transition Energies for a Fully Polarizable QM/Classical Hamiltonian

scientific article published on 4 October 2012

Molecular Dynamics Simulations Enforcing Nonperiodic Boundary Conditions: New Developments and Application to the Solvent Shifts of Nitroxide Magnetic Parameters

scientific article published on 08 March 2022

NMR chemical shift computations at second-order Møller–Plesset perturbation theory using gauge-including atomic orbitals and Cholesky-decomposed two-electron integrals

scientific article published in 2021

Non covalent interactions in RNA and DNA base pairs: a quantum-mechanical study of the coupling between solvent and electronic density

scientific article published in 2009

Nonequilibrium Environment Dynamics in a Frequency-Dependent Polarizable Embedding Model

scientific article published on 4 December 2018

Perspective: Polarizable continuum models for quantum-mechanical descriptions

scientific article published on 28 April 2016

Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation

scientific article published on 29 September 2011

Polarizable embedding QM/MM: the future gold standard for complex (bio)systems?

scientific article published on 26 June 2020

Polarizable molecular dynamics in a polarizable continuum solvent

scientific article published on 26 January 2015

Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach

scientific article published on 27 February 2014

Quantum Calculations in Solution of Energies, Structures, and Properties with a Domain Decomposition Polarizable Continuum Model

scientific article published on 30 September 2019

Quantum, classical, and hybrid QM/MM calculations in solution: general implementation of the ddCOSMO linear scaling strategy

scientific article published in November 2014

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald ⬇️

scientific article

Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: II. Toward massively parallel computations using smooth particle mesh Ewald.

scientific article published on June 2015

Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals

scientific article published on 01 November 2021

Self-Consistent Field and Polarizable Continuum Model: A New Strategy of Solution for the Coupled Equations

scientific article published on 24 January 2011

The He–H3+ complex. I. Vibration-rotation-tunneling states and transition probabilities

scientific article published in 2022

The He–H3+ complex. II. Infrared predissociation spectrum and energy term diagram

scientific article published in 2022

The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story?

scientific article published on 7 March 2013

Time-Dependent Complete Active Space Embedded in a Polarizable Force Field

scientific article published on 28 January 2019

Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields.

scientific article

Toward Ab Initio Anharmonic Vibrational Circular Dichroism Spectra in the Condensed Phase

scientific article published on 21 June 2012

Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects

scientific article published on 14 September 2011

Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings

scientific article published on 11 June 2019

Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit Solvent Model

scientific article

Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit.

scientific article published on 11 September 2017

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