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Other IDs

ResearcherID: A-4095-2012
Scopus Author ID: 22734799300

Keywords

Theoretical Chemistry, Computational Chemistry, Mathematical Methods for Chemistry, Solvation Theory, Multiscale Modeling, Polarizable QM/MM methods

Countries

Italy

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Employment (11)

Universita' di Pisa: Pisa, Toscana, IT

2021-11-01 to present | Docenti di ruolo di IIa fascia (DIPARTIMENTO DI CHIMICA E CHIMICA INDUSTRIALE)
Employment
Source: check_circle
Università di Pisa - IRIS

Universita' di Pisa: Pisa, Toscana, IT

2017-06-19 to 2021-11-01 | Ricercatori a tempo determinato (DIPARTIMENTO DI CHIMICA E CHIMICA INDUSTRIALE)
Employment
Source: check_circle
Università di Pisa - IRIS

Università di Pisa: Pisa, Toscana, IT

2017-06-19 to 2020-06-19 | Ricercatori a tempo determinato (DIPARTIMENTO DI CHIMICA E CHIMICA INDUSTRIALE)
Employment
Source: check_circle
Università di Pisa - IRIS

Johannes Gutenberg-Universität Mainz: Mainz, Rheinland-Pfalz, DE

2014-10-01 to 2017-06-09 | Alexander von Humboldt postdoctoral fellow (Chemistry)
Employment
Source: Self-asserted source
Filippo Lipparini

Universita' di Pisa: Pisa, Toscana, IT

2016-06-15 to 2016-06-18 | Personale esterno ed autonomi (DIPARTIMENTO DI CHIMICA E CHIMICA INDUSTRIALE)
Employment
Source: check_circle
Università di Pisa - IRIS

Università di Pisa: Pisa, Toscana, IT

2016-06-15 to 2016-06-18 | Personale esterno ed autonomi (DIPARTIMENTO DI CHIMICA E CHIMICA INDUSTRIALE)
Employment
Source: check_circle
Università di Pisa - IRIS

Sorbonne Universités: Paris, Île-de-France, FR

2013-01-15 to 2014-05-23 | Postdoc (LJLL@UPMC and LCT@UPMC)
Employment
Source: Self-asserted source
Filippo Lipparini

Universita' di Pisa: Pisa, Toscana, IT

2014-02-25 to 2014-02-25 | Personale esterno ed autonomi (DIPARTIMENTO DI CHIMICA E CHIMICA INDUSTRIALE)
Employment
Source: check_circle
Università di Pisa - IRIS

Università di Pisa: Pisa, Toscana, IT

2014-02-25 to 2014-02-25 | Personale esterno ed autonomi (DIPARTIMENTO DI CHIMICA E CHIMICA INDUSTRIALE)
Employment
Source: check_circle
Università di Pisa - IRIS

Universita' di Pisa: Pisa, Toscana, IT

2013-09-03 to 2013-09-03 | Personale esterno ed autonomi (DIPARTIMENTO DI CHIMICA E CHIMICA INDUSTRIALE)
Employment
Source: check_circle
Università di Pisa - IRIS

Università di Pisa: Pisa, Toscana, IT

2013-09-03 to 2013-09-03 | Personale esterno ed autonomi (DIPARTIMENTO DI CHIMICA E CHIMICA INDUSTRIALE)
Employment
Source: check_circle
Università di Pisa - IRIS

Education and qualifications (4)

Scuola Normale Superiore: Pisa, Toscana, IT

2010-01-01 to 2013-01-10 | Ph. D. (Classe di Scienze, Chemistry)
Education
Source: Self-asserted source
Filippo Lipparini

Scuola Normale Superiore: Pisa, IT

2004-10-01 to 2010-04-01 | Diploma (Classe di scienze)
Education
Source: Self-asserted source
Filippo Lipparini

Università degli Studi di Pisa: Pisa, Toscana, IT

2007-10-01 to 2009-06-18 | M. Sc. (Chemistry)
Education
Source: Self-asserted source
Filippo Lipparini

Università degli Studi di Pisa: Pisa, Toscana, IT

2004-10-01 to 2007-10-12 | B. Sc. (Chemistry)
Education
Source: Self-asserted source
Filippo Lipparini

Works (50 of 110)

Items per page:
Page 1 of 3

A Polarizable CASSCF/MM Approach Using the Interface Between OpenMMPol Library and Cfour

2025-01-01 | Journal article
DOI: 10.1002/jcc.27550
HANDLE: 11568/1292627
EID:

2-s2.0-85212880288

PMID: 39718467
WOSUID:

WOS:001382343300001
Source: check_circle
Università di Pisa - IRIS

Breaking the Rules: On the Relative Stability of Some Methylencyclopropane and Methylcyclopropene Derivatives

2024-01-01 | Journal article
DOI: 10.1002/chem.202400431
HANDLE: 11568/1230927
EID:

2-s2.0-85189876951

PMID: 38483818
WOSUID:

WOS:001199092500001
Source: check_circle
Università di Pisa - IRIS

Changing aromatic properties through stacking: the face-to-face dimer of Ni(ii) bis(pentafluorophenyl)norcorrole

2024-01-01 | Journal article
DOI: 10.1039/d4cp00968a
HANDLE: 11568/1237987
EID:

2-s2.0-85193233706

PMID: 38716819
WOSUID:

WOS:001215787700001
Source: check_circle
Università di Pisa - IRIS

Cholesky Decomposition in Spin-Free Dirac-Coulomb Coupled-Cluster Calculations

2024-01-01 | Journal article
DOI: 10.1021/acs.jpca.4c04353
HANDLE: 11568/1263967
EID:

2-s2.0-85203837207

WOSUID:

WOS:001313741400001
Source: check_circle
Università di Pisa - IRIS

Cholesky Decomposition-Based Implementation of Relativistic Two-Component Coupled-Cluster Methods for Medium-Sized Molecules

2024-01-01 | Journal article
DOI: 10.1021/acs.jctc.3c01236
HANDLE: 11568/1223490
EID:

2-s2.0-85182555983

PMID: 38198515
WOSUID:

WOS:001148149700001
Source: check_circle
Università di Pisa - IRIS

ddX: Polarizable continuum solvation from small molecules to proteins

2024-01-01 | Journal article
DOI: 10.1002/wcms.1726
HANDLE: 11568/1258447
EID:

2-s2.0-85200026235

WOSUID:

WOS:001280839700001
Source: check_circle
Università di Pisa - IRIS

Geometric Optimization of Restricted-Open and Complete Active Space Self-Consistent Field Wave Functions

2024-01-01 | Journal article
DOI: 10.1021/acs.jpca.4c03213
HANDLE: 11568/1258667
EID:

2-s2.0-85199957839

PMID: 39073092
WOSUID:

WOS:001280427300001
Source: check_circle
Università di Pisa - IRIS

Importance of Polarizable Embedding for Computing Optical Rotation: The Case of Camphor in Ethanol

2024-01-01 | Journal article
DOI: 10.1021/acs.jpclett.4c01550
HANDLE: 11568/1259407
EID:

2-s2.0-85200252099

PMID: 39078659
WOSUID:

WOS:001280954200001
Source: check_circle
Università di Pisa - IRIS

MBE-CASSCF Approach for the Accurate Treatment of Large Active Spaces

2024-01-01 | Journal article
DOI: 10.1021/acs.jctc.4c00388
HANDLE: 11568/1245287
EID:

2-s2.0-85194950053

PMID: 38809011
WOSUID:

WOS:001235238700001
Source: check_circle
Università di Pisa - IRIS

Raman, surface‐enhanced Raman and density functional theory analyses of poorly soluble pharmaceuticals in water

2024-01-01 | Journal article
DOI: 10.1016/j.microc.2024.110767
HANDLE: 11568/1246627
EID:

2-s2.0-85193426955

WOSUID:

WOS:001298814800001
Source: check_circle
Università di Pisa - IRIS

Reference CC3 Excitation Energies for Organic Chromophores: Benchmarking TD-DFT, BSE/GW, and Wave Function Methods

2024-01-01 | Journal article
DOI: 10.1021/acs.jctc.4c00906
HANDLE: 11568/1263088
EID:

2-s2.0-85203238175

PMID: 39237472
WOSUID:

WOS:001308689300001
Source: check_circle
Università di Pisa - IRIS

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

2024-01-01 | Journal article
DOI: 10.1063/5.0198251
HANDLE: 11568/1230389
EID:

2-s2.0-85189687875

PMID: 38557842
WOSUID:

WOS:001194724900005
Source: check_circle
Università di Pisa - IRIS

Transition Metal-Driven Selectivity in Direct C−H Arylation of Imidazo[2,1-b]Thiazole

2024-01-01 | Journal article
DOI: 10.1002/open.202400180
HANDLE: 11568/1257528
EID:

2-s2.0-85199451477

PMID: 39051713
WOSUID:

WOS:001276295000001
Source: check_circle
Università di Pisa - IRIS

Unraveling Water Solvation Effects with Quantum Mechanics/Molecular Mechanics Semiclassical Vibrational Spectroscopy: The Case of Thymidine

2024-01-01 | Journal article
DOI: 10.1021/jacs.3c12700
HANDLE: 11568/1230607
EID:

2-s2.0-85187712823

PMID: 38470354
WOSUID:

WOS:001183930300001
Source: check_circle
Università di Pisa - IRIS

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

2023-01-01 | Journal article
DOI: 10.1063/5.0175956
HANDLE: 11568/1218188
EID:

2-s2.0-85179766393

PMID: 38099541
Source: check_circle
Università di Pisa - IRIS

A Quasi Time-Reversible Scheme Based on Density Matrix Extrapolation on the Grassmann Manifold for Born-Oppenheimer Molecular Dynamics

2023-01-01 | Journal article
DOI: 10.1021/acs.jpclett.3c02098
HANDLE: 11568/1210309
EID:

2-s2.0-85175877639

PMID: 37879072
WOSUID:

WOS:001096348200001
Source: check_circle
Università di Pisa - IRIS

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

2023-01-01 | Journal article
DOI: 10.1007/s00214-023-03010-y
HANDLE: 11568/1203811
EID:

2-s2.0-85166180381

WOSUID:

WOS:001039365800002
Source: check_circle
Università di Pisa - IRIS

A ΔSCF model for excited states within a polarisable embedding

2023-01-01 | Journal article
DOI: 10.1080/00268976.2022.2089605
HANDLE: 11568/1149261
EID:

2-s2.0-85132831946

WOSUID:

WOS:000815395900001
Source: check_circle
Università di Pisa - IRIS

Assessing Implicit and Explicit Polarizable Solvation Models for Nuclear-Electronic Orbital Systems: Quantum Proton Polarization and Solvation Energetics

2023-01-01 | Journal article
DOI: 10.1021/acs.jpca.3c03153
HANDLE: 11568/1215171
EID:

2-s2.0-85177844517

PMID: 37889479
WOSUID:

WOS:001096778200001
Source: check_circle
Università di Pisa - IRIS

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

2023-01-01 | Journal article
DOI: 10.1080/00268976.2022.2101562
HANDLE: 11568/1154519
EID:

2-s2.0-85134575427

WOSUID:

WOS:000828010500001
Source: check_circle
Università di Pisa - IRIS

Fast Method for Excited-State Dynamics in Complex Systems and Its Application to the Photoactivation of a Blue Light Using Flavin Photoreceptor

2023-01-01 | Journal article
DOI: 10.1021/acs.jpclett.2c03797
HANDLE: 11568/1169685
EID:

2-s2.0-85147783681

PMID: 36716231
WOSUID:

WOS:000925404000001
Source: check_circle
Università di Pisa - IRIS

Heptazine, Cyclazine, and Related Compounds: Chemically-Accurate Estimates of the Inverted Singlet-Triplet Gap

2023-01-01 | Journal article
DOI: 10.1021/acs.jpclett.3c03042
HANDLE: 11568/1218191
EID:

2-s2.0-85180012750

PMID: 38048474
WOSUID:

WOS:001141595500001
Source: check_circle
Università di Pisa - IRIS

Linear Response Equations Revisited: A Simple and Efficient Iterative Algorithm

2023-01-01 | Journal article
DOI: 10.1021/acs.jctc.3c00989
HANDLE: 11568/1218190
EID:

2-s2.0-85180078157

PMID: 38081062
WOSUID:

WOS:001132934300001
Source: check_circle
Università di Pisa - IRIS

QM/AMOEBA description of properties and dynamics of embedded molecules

2023-01-01 | Journal article
DOI: 10.1002/wcms.1674
HANDLE: 11568/1188231
EID:

2-s2.0-85161582080

WOSUID:

WOS:001002417100001
Source: check_circle
Università di Pisa - IRIS

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

2022-01-01 | Journal article
DOI: 10.1021/acs.jctc.2c00416
HANDLE: 11568/1160969
EID:

2-s2.0-85134426550

PMID: 35737466
WOSUID:

WOS:000818788500001
Source: check_circle
Università di Pisa - IRIS

A Unique and Stable Polyproline I Helix Sorted out from Conformational Equilibrium by Solvent Polarity

2022-01-01 | Journal article
DOI: 10.1021/acs.joc.2c01377
HANDLE: 11568/1156340
EID:

2-s2.0-85140295078

PMID: 36242553
WOSUID:

WOS:000874667300001
Source: check_circle
Università di Pisa - IRIS

Coarse-Graining ddCOSMO through an Interface between Tinker and the ddX Library

2022-01-01 | Journal article
DOI: 10.1021/acs.jpcb.2c04579
HANDLE: 11568/1160965
EID:

2-s2.0-85140830456

PMID: 36265187
WOSUID:

WOS:000876822800001
Source: check_circle
Università di Pisa - IRIS

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

2022-01-01 | Journal article
DOI: 10.1063/5.0101838
HANDLE: 11568/1154520
EID:

2-s2.0-85137101900

PMID: 36050000
WOSUID:

WOS:000848547100005
Source: check_circle
Università di Pisa - IRIS

Electronic Circular Dichroism Imaging (ECDi) Casts a New Light on the Origin of Solid-State Chiroptical Properties

2022-01-01 | Journal article
DOI: 10.1002/chem.202103632
HANDLE: 11568/1133414
EID:

2-s2.0-85121502464

PMID: 34935206
WOSUID:

WOS:000732478900001
Source: check_circle
Università di Pisa - IRIS

Fast Approximate but Accurate QM/MM Interactions for Polarizable Embedding

2022-01-01 | Journal article
DOI: 10.1021/acs.jctc.1c01037
HANDLE: 11568/1137459
EID:

2-s2.0-85122577441

PMID: 34951300
WOSUID:

WOS:000736844900001
Source: check_circle
Università di Pisa - IRIS

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

2022-01-01 | Journal article
DOI: 10.1021/acs.jctc.2c00046
HANDLE: 11568/1137461
EID:

2-s2.0-85126565417

PMID: 35257572
WOSUID:

WOS:000789656500035
Source: check_circle
Università di Pisa - IRIS

Probing aqueous ions with non-local Auger relaxation

2022-01-01 | Journal article
DOI: 10.1039/d2cp00227b
HANDLE: 11568/1140086
EID:

2-s2.0-85128232498

PMID: 35356960
WOSUID:

WOS:000776170500001
Source: check_circle
Università di Pisa - IRIS

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

2022-01-01 | Journal article
DOI: 10.1063/5.0087357
HANDLE: 11568/1140090
EID:

2-s2.0-85128487765

PMID: 35428397
WOSUID:

WOS:000827467500003
Source: check_circle
Università di Pisa - IRIS

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

2022-01-01 | Journal article
DOI: 10.1063/5.0087427
HANDLE: 11568/1140093
EID:

2-s2.0-85128488419

WOSUID:

WOS:000827467500004
Source: check_circle
Università di Pisa - IRIS

Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation

2022-01-01 | Journal article
DOI: 10.1021/acs.jpca.2c04756
HANDLE: 11568/1160967
EID:

2-s2.0-85138769530

PMID: 36107729
WOSUID:

WOS:000864685600001
Source: check_circle
Università di Pisa - IRIS

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

2021-01-01 | Journal article
DOI: 10.1080/00268976.2021.1974590
HANDLE: 11568/1109663
EID:

2-s2.0-85114460022

WOSUID:

WOS:000695333100001
Source: check_circle
Università di Pisa - IRIS

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 | Journal article
DOI: 10.1021/acs.joc.1c00184
HANDLE: 11568/1102718
EID:

2-s2.0-85108559221

PMID: 34080867
WOSUID:

WOS:000664332300006
Source: check_circle
Università di Pisa - IRIS

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

2021-01-01 | Journal article
DOI: 10.1063/5.0046844
HANDLE: 11568/1101532
EID:

2-s2.0-85105844112

WOSUID:

WOS:000692818800002
Source: check_circle
Università di Pisa - IRIS

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

2021-01-01 | Journal article
DOI: 10.1021/acs.jctc.1c00555
HANDLE: 11568/1109659
EID:

2-s2.0-85115062830

PMID: 34476941
WOSUID:

WOS:000696556000018
Source: check_circle
Università di Pisa - IRIS

From crystallographic data to the solution structure of photoreceptors: the case of the AppA BLUF domain

2021-01-01 | Journal article
DOI: 10.1039/d1sc03000k
HANDLE: 11568/1109661
EID:

2-s2.0-85117549578

WOSUID:

WOS:000696590100001
Source: check_circle
Università di Pisa - IRIS

Grassmann Extrapolation of Density Matrices for Born-Oppenheimer Molecular Dynamics

2021-01-01 | Journal article
DOI: 10.1021/acs.jctc.1c00751
HANDLE: 11568/1110454
EID:

2-s2.0-85117704624

PMID: 34623810
WOSUID:

WOS:000718183600024
Source: check_circle
Università di Pisa - IRIS

How accurate are EOM-CC4 vertical excitation energies?

2021-01-01 | Journal article
DOI: 10.1063/5.0055994
HANDLE: 11568/1102558
EID:

2-s2.0-85107922930

WOSUID:

WOS:000689278200001
Source: check_circle
Università di Pisa - IRIS

Hybrid QM/classical models: Methodological advances and new applications

2021-01-01 | Journal article
DOI: 10.1063/5.0064075
HANDLE: 11568/1110452
Source: check_circle
Università di Pisa - IRIS

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

2021-01-01 | Journal article
DOI: 10.3390/computation9090095
HANDLE: 11568/1105932
EID:

2-s2.0-85114305536

WOSUID:

WOS:000699251400001
Source: check_circle
Università di Pisa - IRIS
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Preferred source (of 2)‎

Multiscale Models for Light-Driven Processes

2021-01-01 | Journal article
DOI: 10.1146/annurev-physchem-090419-104031
HANDLE: 11568/1099552
EID:

2-s2.0-85104540174

PMID: 33561359
WOSUID:

WOS:000646898400022
Source: check_circle
Università di Pisa - IRIS

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 | Journal article
DOI: 10.1063/5.0059633
HANDLE: 11568/1105386
EID:

2-s2.0-85113465353

PMID: 34418917
WOSUID:

WOS:000685870300003
Source: check_circle
Università di Pisa - IRIS

QUESTDB: A database of highly accurate excitation energies for the electronic structure community

2021-01-01 | Journal article
DOI: 10.1002/wcms.1517
HANDLE: 11568/1099554
EID:

2-s2.0-85101036317

WOSUID:

WOS:000618654400001
Source: check_circle
Università di Pisa - IRIS

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

2021-01-01 | Journal article
DOI: 10.1021/acs.jctc.1c00327
HANDLE: 11568/1110456
EID:

2-s2.0-85113584691

PMID: 34719925
WOSUID:

WOS:000718183600013
Source: check_circle
Università di Pisa - IRIS

Ultrafast Transient Infrared Spectroscopy of Photoreceptors with Polarizable QM/MM Dynamics

2021-01-01 | Journal article
DOI: 10.1021/acs.jpcb.1c05753
HANDLE: 11568/1109657
EID:

2-s2.0-85114883016

PMID: 34476939
WOSUID:

WOS:000697332700020
Source: check_circle
Università di Pisa - IRIS

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

2020-01-01 | Journal article
DOI: 10.1021/acs.jctc.0c00932
HANDLE: 11568/1169686
EID:

2-s2.0-85097577649

PMID: 33213149
WOSUID:

WOS:000598208600020
Source: check_circle
Università di Pisa - IRIS
Items per page:
Page 1 of 3

Peer review (47 reviews for 11 publications/grants)

Review activity for Applied sciences. (1)
Review activity for International journal of molecular sciences. (1)
Review activity for Journal of chemical information and modeling. (1)
Review activity for Journal of chemical physics. (2)
Review activity for Journal of chemical theory and computation : (21)
Review activity for Journal of molecular modeling. (1)
Review activity for Journal of physical chemistry. (2)
Review activity for Molecules. (1)
Review activity for Nanomaterials. (1)
Review activity for The journal of physical chemistry letters. (11)
Review activity for The journal of physical chemistry. (5)
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