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Perspective: Polarizable continuum models for quantum-mechanical descriptions

The Journal of chemical physics, 2016-04, Vol.144 (16), p.160901-160901

2016

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

The Journal of chemical physics, 2020-06, Vol.152 (21), p.214108-214108

2020

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General formulation of polarizable embedding models and of their coupling

The Journal of chemical physics, 2020-12, Vol.153 (22), p.224108-224108

2020

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A novel coupled-cluster singles and doubles implementation that combines the exploitation of point-group symmetry and Cholesky decomposition of the two-electron integrals

The Journal of chemical physics, 2023-12, Vol.159 (23)

2023

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

The Journal of chemical physics, 2021-08, Vol.155 (7), p.074105-074105

2021

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An enhanced sampling QM/AMOEBA approach: The case of the excited state intramolecular proton transfer in solvated 3-hydroxyflavone

The Journal of chemical physics, 2021-05, Vol.154 (18), p.184107-184107

2021

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

The journal of physical chemistry letters, 2017-09, Vol.8 (18), p.4633-4639

2017

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How accurate are EOM-CC4 vertical excitation energies?

The Journal of chemical physics, 2021-06, Vol.154 (22), p.221103-221103

2021

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

Journal of chemical theory and computation, 2012-11, Vol.8 (11), p.4153-4165

2012

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

The Journal of chemical physics, 2022-08, Vol.157 (8), p.084122-084122

2022

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A robust, open-source implementation of the locally optimal block preconditioned conjugate gradient for large eigenvalue problems in quantum chemistry

Theoretical chemistry accounts, 2023-08, Vol.142 (8), Article 69

2023

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The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics

The Journal of chemical physics, 2024-04, Vol.160 (13)

2024

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

Journal of chemical theory and computation, 2013-04, Vol.9 (4), p.1880-1884

2013

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A fully automated implementation of VPT2 Infrared intensities

Chemical physics letters, 2010-08, Vol.496 (1), p.157-161

2010

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General Linear Scaling Implementation of Polarizable Embedding Schemes

Journal of chemical theory and computation, 2019-08, Vol.15 (8), p.4312-4317

Lipparini, Filippo

2019

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

The Journal of chemical physics, 2016-02, Vol.144 (5), p.054101-054101

2016

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

The Journal of chemical physics, 2022-04, Vol.156 (14), p.144307-144307

2022

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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

The Journal of chemical physics, 2019-06, Vol.150 (23), p.234113-234113

2019

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

The Journal of chemical physics, 2011-09, Vol.135 (10), p.104505-104505-15

2011

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A variational formulation of the polarizable continuum model

The Journal of chemical physics, 2010-07, Vol.133 (1), p.014106-014106-11

2010

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Is There a Quadruple Fe-C Bond in FeC(CO)3?

Computation, 2021-09, Vol.9 (9), p.95

2021

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

Journal of chemical theory and computation, 2012-11, Vol.8 (11), p.4270-4278

2012

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

The Journal of chemical physics, 2022-04, Vol.156 (14), p.144308-144308

2022

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

Journal of chemical theory and computation, 2011-11, Vol.7 (11), p.3711-3724

2011

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

Physical chemistry chemical physics : PCCP, 2020-07, Vol.22 (26), p.14433-14448

2020

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Perspective: Polarizable continuum models for quantum-mechanical descriptions

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

General formulation of polarizable embedding models and of their coupling

A novel coupled-cluster singles and doubles implementation that combines the exploitation of point-group symmetry and Cholesky decomposition of the two-electron integrals

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

An enhanced sampling QM/AMOEBA approach: The case of the excited state intramolecular proton transfer in solvated 3-hydroxyflavone

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

How accurate are EOM-CC4 vertical excitation energies?

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

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

A robust, open-source implementation of the locally optimal block preconditioned conjugate gradient for large eigenvalue problems in quantum chemistry

The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics

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

A fully automated implementation of VPT2 Infrared intensities

General Linear Scaling Implementation of Polarizable Embedding Schemes

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

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

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

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

A variational formulation of the polarizable continuum model

Is There a Quadruple Fe-C Bond in FeC(CO)3?

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

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

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

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

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