CINECA IRIS Institutional Research Information System

LIPPARINI, FILIPPO
 Distribuzione geografica
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Continente #
NA - Nord America 6.380
AS - Asia 3.480
EU - Europa 2.267
SA - Sud America 468
AF - Africa 94
OC - Oceania 5
Continente sconosciuto - Info sul continente non disponibili 4
Totale 12.698
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Nazione #
US - Stati Uniti d'America 6.250
SG - Singapore 1.157
IT - Italia 982
CN - Cina 851
HK - Hong Kong 662
BR - Brasile 373
VN - Vietnam 334
SE - Svezia 270
FR - Francia 187
BG - Bulgaria 186
DE - Germania 165
GB - Regno Unito 115
IN - India 89
RU - Federazione Russa 82
CA - Canada 78
TR - Turchia 66
FI - Finlandia 65
KR - Corea 64
JP - Giappone 60
IQ - Iraq 41
UA - Ucraina 35
AR - Argentina 34
SN - Senegal 32
AT - Austria 30
MX - Messico 30
BE - Belgio 28
NL - Olanda 27
BD - Bangladesh 24
PL - Polonia 21
PK - Pakistan 20
CO - Colombia 17
SA - Arabia Saudita 16
UZ - Uzbekistan 16
ZA - Sudafrica 14
CH - Svizzera 13
CL - Cile 12
ES - Italia 11
EC - Ecuador 10
KE - Kenya 10
MA - Marocco 9
AE - Emirati Arabi Uniti 8
CI - Costa d'Avorio 8
IE - Irlanda 7
PH - Filippine 7
CZ - Repubblica Ceca 6
ID - Indonesia 6
MY - Malesia 6
NO - Norvegia 6
VE - Venezuela 6
EE - Estonia 5
IR - Iran 5
JO - Giordania 5
LT - Lituania 5
NP - Nepal 5
PE - Perù 5
PS - Palestinian Territory 5
TH - Thailandia 5
TW - Taiwan 5
BB - Barbados 4
BH - Bahrain 4
DZ - Algeria 4
HR - Croazia 4
PY - Paraguay 4
TN - Tunisia 4
UY - Uruguay 4
AZ - Azerbaigian 3
BY - Bielorussia 3
EG - Egitto 3
ET - Etiopia 3
EU - Europa 3
GR - Grecia 3
HN - Honduras 3
JM - Giamaica 3
KG - Kirghizistan 3
RO - Romania 3
UG - Uganda 3
BO - Bolivia 2
CR - Costa Rica 2
GD - Grenada 2
IL - Israele 2
KH - Cambogia 2
NZ - Nuova Zelanda 2
OM - Oman 2
PA - Panama 2
PT - Portogallo 2
TT - Trinidad e Tobago 2
AG - Antigua e Barbuda 1
AL - Albania 1
AM - Armenia 1
BF - Burkina Faso 1
BS - Bahamas 1
DK - Danimarca 1
DO - Repubblica Dominicana 1
FJ - Figi 1
GA - Gabon 1
GE - Georgia 1
GT - Guatemala 1
KI - Kiribati 1
KW - Kuwait 1
KZ - Kazakistan 1
Totale 12.686
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Città #
Singapore 653
Hong Kong 650
Ashburn 620
Santa Clara 532
Fairfield 510
San Jose 474
Woodbridge 463
Houston 360
Ann Arbor 351
Dallas 300
Chandler 297
Serra 244
Shanghai 239
Seattle 223
Sofia 186
Cambridge 181
Wilmington 172
Beijing 160
New York 158
Milan 152
Boardman 117
Princeton 102
Los Angeles 99
Hefei 88
Livorno 84
Ho Chi Minh City 79
Lawrence 77
Medford 69
Lauterbourg 67
Hanoi 61
Seoul 61
Ottawa 54
Tokyo 53
Council Bluffs 48
Marseille 41
Munich 39
Istanbul 38
Nanjing 37
Buffalo 35
Des Moines 34
Vicopisano 34
Florence 33
Redondo Beach 33
Dakar 32
Pisa 32
Jacksonville 30
London 30
Dong Ket 29
Orem 29
Dearborn 26
Bremen 25
San Diego 25
Columbus 23
Colle Di Val D'elsa 22
Turku 22
Frankfurt am Main 21
Baghdad 20
São Paulo 20
Vienna 20
Chicago 19
Da Nang 19
Rome 19
Amsterdam 18
Belo Horizonte 18
Washington 17
Chennai 15
Nuremberg 15
Haiphong 14
Tashkent 14
The Dalles 14
Atlanta 13
Brussels 13
Kraainem 13
Redwood City 13
Warsaw 13
Boulder 12
Fuzhou 12
Helsinki 12
Izmir 12
Nanchang 12
Phoenix 12
Hyderabad 11
Mexico City 11
Scuola 11
Cascina 10
Genoa 10
Johannesburg 10
Lappeenranta 10
Manchester 10
Nairobi 10
Rio de Janeiro 10
Toulouse 10
Norwalk 9
Paris 9
Santiago 9
Aachen 8
Abidjan 8
Changsha 8
Hebei 8
Hải Dương 8
Totale 9.213
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Nome #
Analytical first and second derivatives for a fully polarizable QM/Classical Hamiltonian 234
The Multiple Roles of the Protein in the Photoactivation of Orange Carotenoid Protein 224
Achieving Linear Scaling in Computational Cost for a Fully Polarizable MM/Continuum Embedding 210
Polarizable embedding QM/MM: the future gold standard for complex (bio)systems? 207
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 202
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 200
A fully automated implementation of VPT2 Infrared intensities 186
The Optical Rotation of Methyloxirane in Aqueous Solution: a Never Ending Story? 183
Tinker-HP: a Massively Parallel Molecular Dynamics Package for Multiscale Simulations of Large Complex Systems with Advanced point Dipole Polarizable Force Fields 174
A Proline Mimetic for the Design of New Stable Secondary Structures: Solvent-Dependent Amide Bond Isomerization of (S)-Indoline-2-carboxylic Acid Derivatives 169
Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings 167
Perspective: Polarizable continuum models for quantum-mechanical descriptions 159
A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations 154
Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit 154
A ΔSCF model for excited states within a polarisable embedding 153
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)] 153
Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II. Toward Massively Parallel Computations Using Smooth Particle Mesh Ewald 151
Polarizable Molecular Dynamics in a Polarizable Continuum Solvent 148
Unraveling Water Solvation Effects with Quantum Mechanics/Molecular Mechanics Semiclassical Vibrational Spectroscopy: The Case of Thymidine 147
Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy 144
Multiscale Models for Light-Driven Processes 144
Spectral variability in phycocyanin cryptophyte antenna complexes is controlled by changes in the α polypeptide chains 141
Cost-Effective Treatment of Scalar Relativistic Effects for Multireference Systems: A CASSCF Implementation Based on the Spin-free Dirac-Coulomb Hamiltonian 140
Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field 139
Elucidating the role of structural fluctuations, and intermolecular and vibronic interactions in the spectroscopic response of a bacteriophytochrome 139
null 138
A polarisable QM/MM description of NMR chemical shifts of a photoreceptor protein 138
Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding 137
Linear response theory and electronic transition energies for a fully polarizable QM/Classical Hamiltonian 136
A Unique and Stable Polyproline I Helix Sorted out from Conformational Equilibrium by Solvent Polarity 136
Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments 133
LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields 132
Importance of Polarizable Embedding for Computing Optical Rotation: The Case of Camphor in Ethanol 131
A new discretization for the polarizable continuum model within the domain decomposition paradigm 131
Breaking the Rules: On the Relative Stability of Some Methylencyclopropane and Methylcyclopropene Derivatives 128
An enhanced sampling QM/AMOEBA approach: The case of the excited state intramolecular proton transfer in solvated 3-hydroxyflavone 124
null 123
A polarizable QM/MM description of environment effects on NMR shieldings: from solvated molecules to pigment–protein complexes 123
Is There a Quadruple Fe-C Bond in FeC(CO)₃? 121
Computation of forces arising from the polarizable continuum model within the domain-decomposition paradigm 121
QUESTDB: A database of highly accurate excitation energies for the electronic structure community 121
General Linear Scaling Implementation of Polarizable Embedding Schemes 120
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 119
From crystallographic data to the solution structure of photoreceptors: the case of the AppA BLUF domain 119
Ultrafast Transient Infrared Spectroscopy of Photoreceptors with Polarizable QM/MM Dynamics 119
The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics 118
Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac-Coulomb Hamiltonian: Application to the Monoxides of Titanium, Zirconium, and Hafnium 118
Gas-Phase Vibrational Spectroscopy of the Hydrocarbon Cations l-C₃H⁺, HC₃H⁺, and c-C₃H₂⁺: Structures, Isomers, and the Influence of Ne-Tagging 118
How accurate are EOM-CC4 vertical excitation energies? 118
QM/AMOEBA description of properties and dynamics of embedded molecules 117
Transition Metal-Driven Selectivity in Direct C−H Arylation of Imidazo[2,1-b]Thiazole 116
null 116
Nonequilibrium Environment Dynamics in a Frequency-Dependent Polarizable Embedding Model 116
Polarizable force fields and polarizable continuum model: A fluctuating charges/PCM approach. 1. Theory and implementation 114
Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: I. Toward massively parallel direct space computations 110
Electronic Circular Dichroism Imaging (ECDi) Casts a New Light on the Origin of Solid-State Chiroptical Properties 110
Fast Method for Excited-State Dynamics in Complex Systems and Its Application to the Photoactivation of a Blue Light Using Flavin Photoreceptor 108
null 107
Absorption and Circular Dichroism Spectra of Molecular Aggregates With the Full Cumulant Expansion 107
Coupled Cluster Theory with Induced-Dipole Polarizable Embedding for Ground and Excited States 106
Quantum Calculations in Solution of Energies, Structures, and Properties with a Domain Decomposition Polarizable Continuum Model 103
An approximation strategy to compute accurate initial density matrices for repeated self-consistent field calculations at different geometries 103
A robust, open-source implementation of the locally optimal block preconditioned conjugate gradient for large eigenvalue problems in quantum chemistry 101
Time-Dependent Complete Active Space Embedded in a Polarizable Force Field 101
Coupled-cluster techniques for computational chemistry: The CFOUR program package 100
A black-box, general purpose quadratic self-consistent field code with and without Cholesky decomposition of the two-electron integrals 100
ddX: Polarizable continuum solvation from small molecules to proteins 100
Embedding effects on charge-transport parameters in molecular organic materials 99
Linear Response Equations Revisited: A Simple and Efficient Iterative Algorithm 97
null 97
Heptazine, Cyclazine, and Related Compounds: Chemically-Accurate Estimates of the Inverted Singlet-Triplet Gap 96
A Polarizable CASSCF/MM Approach Using the Interface Between OpenMMPol Library and Cfour 96
Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation 96
A Gauge Invariant Multiscale Approach to Magnetic Spectroscopies in Condensed Phase: General Three-Layer Model, Computational Implementation and Pilot Applications 94
null 91
General formulation of polarizable embedding models and of their coupling 89
Hybrid QM/classical models: Methodological advances and new applications 88
Excited state Born-Oppenheimer molecular dynamics through coupling between time dependent DFT and AMOEBA 86
A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules 85
Cholesky decomposition of two-electron integrals in quantum-chemical calculations with perturbative or finite magnetic fields using gauge-including atomic orbitals 84
Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals 84
The He-H3+ complex. I. Vibration-rotation-tunneling states and transition probabilities 84
High-resolution rovibrational spectroscopy of c-C3H2+: The ν7 C–H antisymmetric stretching band 82
Probing aqueous ions with non-local Auger relaxation 82
Molecular Dynamics Simulations Enforcing Nonperiodic Boundary Conditions: New Developments and Application to the Solvent Shifts of Nitroxide Magnetic Parameters 79
Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition 79
null 78
Changing aromatic properties through stacking: the face-to-face dimer of Ni(ii) bis(pentafluorophenyl)norcorrole 76
Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation 76
Cholesky Decomposition in Spin-Free Dirac-Coulomb Coupled-Cluster Calculations 75
null 75
null 75
Towards and Accurate Description of Anharmonic Infrared Spectra in Solution within the Polarizable Continuum Model: Reaction Field, Cavity Field and Nonequilibrium Effects 74
NMR chemical shift computations at second-order Møller-Plesset perturbation theory using gauge-including atomic orbitals and Cholesky-decomposed two-electron integrals 72
Geometric Optimization of Restricted-Open and Complete Active Space Self-Consistent Field Wave Functions 71
Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives 71
Vibrational Excitation Hindering an Ion-Molecule Reaction: The c-C3 H2+-H2 Collision Complex 71
A Quasi Time-Reversible Scheme Based on Density Matrix Extrapolation on the Grassmann Manifold for Born-Oppenheimer Molecular Dynamics 70
Non covalent interactions in RNA and DNA base pairs: a quantum-mechanical study of the coupling between solvent and electronic density 69
The He-H3+ complex. II. Infrared predissociation spectrum and energy term diagram 68
Totale 11.888
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Categoria #
all - tutte 41.676
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 41.676
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2020/2021176 0 0 0 0 0 0 0 0 0 0 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
2024/20253.297 11 125 32 143 344 354 349 163 366 356 389 665
2025/20263.569 197 451 336 278 321 318 649 179 238 473 129 0
Totale 12.968