CINECA IRIS Institutional Research Information System

LIPPARINI, FILIPPO
 Distribuzione geografica
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Continente #
NA - Nord America 4.546
EU - Europa 1.805
AS - Asia 1.186
SA - Sud America 75
AF - Africa 41
Continente sconosciuto - Info sul continente non disponibili 3
OC - Oceania 2
Totale 7.658
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Nazione #
US - Stati Uniti d'America 4.491
IT - Italia 925
CN - Cina 513
SG - Singapore 362
SE - Svezia 265
BG - Bulgaria 184
HK - Hong Kong 134
DE - Germania 108
VN - Vietnam 76
RU - Federazione Russa 72
BR - Brasile 62
CA - Canada 55
TR - Turchia 48
FR - Francia 45
GB - Regno Unito 44
FI - Finlandia 34
SN - Senegal 30
BE - Belgio 27
UA - Ucraina 24
AT - Austria 23
IN - India 22
CH - Svizzera 10
CI - Costa d'Avorio 8
NL - Olanda 8
CZ - Repubblica Ceca 6
JP - Giappone 6
NO - Norvegia 6
CL - Cile 5
EE - Estonia 5
IE - Irlanda 4
IR - Iran 4
UZ - Uzbekistan 4
AE - Emirati Arabi Uniti 3
AR - Argentina 3
CO - Colombia 3
EU - Europa 3
PK - Pakistan 3
RO - Romania 3
BD - Bangladesh 2
ES - Italia 2
GR - Grecia 2
IQ - Iraq 2
KE - Kenya 2
KG - Kirghizistan 2
NZ - Nuova Zelanda 2
PL - Polonia 2
PT - Portogallo 2
AZ - Azerbaigian 1
BO - Bolivia 1
BY - Bielorussia 1
DK - Danimarca 1
IL - Israele 1
KR - Corea 1
LV - Lettonia 1
MA - Marocco 1
NP - Nepal 1
PH - Filippine 1
RS - Serbia 1
VE - Venezuela 1
Totale 7.658
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Città #
Santa Clara 521
Fairfield 510
Woodbridge 463
Houston 356
Ann Arbor 351
Chandler 297
Ashburn 259
Serra 244
Shanghai 236
Seattle 223
Sofia 184
Cambridge 181
Wilmington 172
Milan 148
New York 137
Hong Kong 133
Singapore 115
Boardman 109
Princeton 102
Beijing 87
Livorno 84
Lawrence 77
Medford 69
Ottawa 54
Nanjing 37
Des Moines 34
Istanbul 34
Vicopisano 34
Dakar 30
Jacksonville 30
Dong Ket 29
Dearborn 26
Bremen 25
Florence 25
San Diego 24
Colle Di Val D'elsa 22
Pisa 20
Marseille 19
Rome 17
Vienna 17
Council Bluffs 15
Brussels 13
Kraainem 13
Redwood City 13
Boulder 12
Fuzhou 12
Izmir 12
Los Angeles 12
Nanchang 12
Nuremberg 11
Scuola 11
Cascina 10
Genoa 10
Toulouse 10
Aachen 8
Abidjan 8
Frankfurt am Main 8
Hebei 8
Helsinki 8
London 8
Norwalk 8
Ogden 8
Washington 8
Auburn Hills 7
Changsha 7
Falls Church 7
Jüchen 7
Munich 7
Pune 7
Amsterdam 6
Bern 6
Bologna 6
Hyderabad 6
Lappeenranta 6
Pescia 6
Gaeta 5
Guangzhou 5
Indianapolis 5
Kunming 5
Quanzhou 5
Santiago 5
São Paulo 5
Tallinn 5
Basel 4
Dublin 4
Jinan 4
Leawood 4
Naples 4
Prague 4
Riomaggiore 4
San Giovanni la Punta 4
Shenyang 4
Tashkent 4
Tianjin 4
Trieste 4
Wels 4
Xiamen 4
Belo Horizonte 3
Bonn 3
Calci 3
Totale 5.956
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Nome #
Analytical first and second derivatives for a fully polarizable QM/Classical Hamiltonian 185
The Multiple Roles of the Protein in the Photoactivation of Orange Carotenoid Protein 180
Achieving Linear Scaling in Computational Cost for a Fully Polarizable MM/Continuum Embedding 151
Uncatalyzed conjugate addition of organozinc halides to enones in DME: a combined experimental/computational study on the role of the solvent and the reaction mechanism 148
A fully automated implementation of VPT2 Infrared intensities 143
null 138
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 137
The Optical Rotation of Methyloxirane in Aqueous Solution: a Never Ending Story? 129
null 123
A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations 123
Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings 122
Perspective: Polarizable continuum models for quantum-mechanical descriptions 119
Tinker-HP: a Massively Parallel Molecular Dynamics Package for Multiscale Simulations of Large Complex Systems with Advanced point Dipole Polarizable Force Fields 117
null 116
Cost-Effective Treatment of Scalar Relativistic Effects for Multireference Systems: A CASSCF Implementation Based on the Spin-free Dirac-Coulomb Hamiltonian 116
Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II. Toward Massively Parallel Computations Using Smooth Particle Mesh Ewald 113
Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy 112
Polarizable Molecular Dynamics in a Polarizable Continuum Solvent 111
A new discretization for the polarizable continuum model within the domain decomposition paradigm 108
Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field 108
null 107
Erratum: “Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects” [J. Chem. Phys. 135, 104505 (2011)] 106
Linear response theory and electronic transition energies for a fully polarizable QM/Classical Hamiltonian 106
Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding 106
Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit 102
Polarizable embedding QM/MM: the future gold standard for complex (bio)systems? 99
null 97
Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments 97
Gas-Phase Vibrational Spectroscopy of the Hydrocarbon Cations l-C₃H⁺, HC₃H⁺, and c-C₃H₂⁺: Structures, Isomers, and the Influence of Ne-Tagging 96
A polarizable QM/MM description of environment effects on NMR shieldings: from solvated molecules to pigment–protein complexes 95
Computation of forces arising from the polarizable continuum model within the domain-decomposition paradigm 95
A polarisable QM/MM description of NMR chemical shifts of a photoreceptor protein 94
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 93
General Linear Scaling Implementation of Polarizable Embedding Schemes 92
null 91
Elucidating the role of structural fluctuations, and intermolecular and vibronic interactions in the spectroscopic response of a bacteriophytochrome 91
Nonequilibrium Environment Dynamics in a Frequency-Dependent Polarizable Embedding Model 90
Spectral variability in phycocyanin cryptophyte antenna complexes is controlled by changes in the α polypeptide chains 90
LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields 89
Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac-Coulomb Hamiltonian: Application to the Monoxides of Titanium, Zirconium, and Hafnium 89
Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: I. Toward massively parallel direct space computations 84
Polarizable force fields and polarizable continuum model: A fluctuating charges/PCM approach. 1. Theory and implementation 83
Time-Dependent Complete Active Space Embedded in a Polarizable Force Field 83
Multiscale Models for Light-Driven Processes 83
Absorption and Circular Dichroism Spectra of Molecular Aggregates With the Full Cumulant Expansion 81
An approximation strategy to compute accurate initial density matrices for repeated self-consistent field calculations at different geometries 79
null 78
QUESTDB: A database of highly accurate excitation energies for the electronic structure community 77
null 75
null 75
A Proline Mimetic for the Design of New Stable Secondary Structures: Solvent-Dependent Amide Bond Isomerization of (S)-Indoline-2-carboxylic Acid Derivatives 74
Coupled Cluster Theory with Induced-Dipole Polarizable Embedding for Ground and Excited States 73
Coupled-cluster techniques for computational chemistry: The CFOUR program package 72
Embedding effects on charge-transport parameters in molecular organic materials 66
An enhanced sampling QM/AMOEBA approach: The case of the excited state intramolecular proton transfer in solvated 3-hydroxyflavone 65
Quantum Calculations in Solution of Energies, Structures, and Properties with a Domain Decomposition Polarizable Continuum Model 62
From crystallographic data to the solution structure of photoreceptors: the case of the AppA BLUF domain 62
A black-box, general purpose quadratic self-consistent field code with and without Cholesky decomposition of the two-electron integrals 62
null 61
A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules 60
Electronic Circular Dichroism Imaging (ECDi) Casts a New Light on the Origin of Solid-State Chiroptical Properties 60
High-resolution rovibrational spectroscopy of c-C3H2+: The ν7 C–H antisymmetric stretching band 57
How accurate are EOM-CC4 vertical excitation energies? 57
Ultrafast Transient Infrared Spectroscopy of Photoreceptors with Polarizable QM/MM Dynamics 57
Is There a Quadruple Fe-C Bond in FeC(CO)3? 56
Excited state Born-Oppenheimer molecular dynamics through coupling between time dependent DFT and AMOEBA 56
Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation 55
Hybrid QM/classical models: Methodological advances and new applications 54
A Unique and Stable Polyproline I Helix Sorted out from Conformational Equilibrium by Solvent Polarity 51
A Gauge Invariant Multiscale Approach to Magnetic Spectroscopies in Condensed Phase: General Three-Layer Model, Computational Implementation and Pilot Applications 50
General formulation of polarizable embedding models and of their coupling 50
Vibrational Excitation Hindering an Ion-Molecule Reaction: The c-C3 H2+-H2 Collision Complex 49
Probing aqueous ions with non-local Auger relaxation 49
QM/AMOEBA description of properties and dynamics of embedded molecules 47
Fast Method for Excited-State Dynamics in Complex Systems and Its Application to the Photoactivation of a Blue Light Using Flavin Photoreceptor 46
NMR chemical shift computations at second-order Møller-Plesset perturbation theory using gauge-including atomic orbitals and Cholesky-decomposed two-electron integrals 45
A ΔSCF model for excited states within a polarisable embedding 44
Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals 44
ddX: Polarizable continuum solvation from small molecules to proteins 43
Molecular Dynamics Simulations Enforcing Nonperiodic Boundary Conditions: New Developments and Application to the Solvent Shifts of Nitroxide Magnetic Parameters 38
Cholesky decomposition of two-electron integrals in quantum-chemical calculations with perturbative or finite magnetic fields using gauge-including atomic orbitals 37
The He-H3+ complex. I. Vibration-rotation-tunneling states and transition probabilities 37
Heptazine, Cyclazine, and Related Compounds: Chemically-Accurate Estimates of the Inverted Singlet-Triplet Gap 33
Unraveling Water Solvation Effects with Quantum Mechanics/Molecular Mechanics Semiclassical Vibrational Spectroscopy: The Case of Thymidine 32
Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives 32
Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition 32
The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics 31
Towards and Accurate Description of Anharmonic Infrared Spectra in Solution within the Polarizable Continuum Model: Reaction Field, Cavity Field and Nonequilibrium Effects 31
Non covalent interactions in RNA and DNA base pairs: a quantum-mechanical study of the coupling between solvent and electronic density 29
Grassmann Extrapolation of Density Matrices for Born-Oppenheimer Molecular Dynamics 29
A Quasi Time-Reversible Scheme Based on Density Matrix Extrapolation on the Grassmann Manifold for Born-Oppenheimer Molecular Dynamics 28
Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation 28
A Mountaineering Strategy to Excited States: Revising Reference Values with EOM-CC4 28
Breaking the Rules: On the Relative Stability of Some Methylencyclopropane and Methylcyclopropene Derivatives 27
Importance of Polarizable Embedding for Computing Optical Rotation: The Case of Camphor in Ethanol 27
A robust, open-source implementation of the locally optimal block preconditioned conjugate gradient for large eigenvalue problems in quantum chemistry 27
Fast Approximate but Accurate QM/MM Interactions for Polarizable Embedding 27
The He-H3+ complex. II. Infrared predissociation spectrum and energy term diagram 27
Linear Response Equations Revisited: A Simple and Efficient Iterative Algorithm 26
Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach 26
Totale 7.581
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Categoria #
all - tutte 29.125
article - articoli 0
book - libri 0
conference - conferenze 0
curatela - curatele 0
other - altro 0
patent - brevetti 0
selected - selezionate 0
volume - volumi 0
Totale 29.125
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2019/2020332 0 0 0 0 0 0 0 0 118 77 103 34
2020/2021748 48 44 38 72 27 22 27 42 177 75 66 110
2021/2022899 31 27 20 74 153 113 39 31 67 20 69 255
2022/2023898 159 88 68 78 80 113 9 63 162 6 59 13
2023/2024824 52 69 101 49 125 146 50 43 10 22 53 104
2024/20251.813 11 125 32 143 344 354 349 163 292 0 0 0
Totale 7.915