CINECA IRIS Institutional Research Information System

LIPPARINI, FILIPPO
 Distribuzione geografica
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Continente #
NA - Nord America 5.645
AS - Asia 2.874
EU - Europa 2.077
SA - Sud America 404
AF - Africa 70
Continente sconosciuto - Info sul continente non disponibili 4
OC - Oceania 4
Totale 11.078
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Nazione #
US - Stati Uniti d'America 5.539
SG - Singapore 993
IT - Italia 947
CN - Cina 813
HK - Hong Kong 620
BR - Brasile 341
SE - Svezia 269
BG - Bulgaria 185
DE - Germania 154
VN - Vietnam 136
FR - Francia 106
GB - Regno Unito 95
RU - Federazione Russa 79
CA - Canada 67
FI - Finlandia 64
KR - Corea 62
TR - Turchia 62
IN - India 55
SN - Senegal 30
AT - Austria 29
UA - Ucraina 28
BE - Belgio 27
IQ - Iraq 26
AR - Argentina 25
MX - Messico 23
JP - Giappone 17
NL - Olanda 16
PL - Polonia 16
BD - Bangladesh 12
CO - Colombia 11
UZ - Uzbekistan 11
CH - Svizzera 10
PK - Pakistan 10
SA - Arabia Saudita 10
CL - Cile 9
ES - Italia 9
ZA - Sudafrica 9
CI - Costa d'Avorio 8
CZ - Repubblica Ceca 6
KE - Kenya 6
NO - Norvegia 6
AE - Emirati Arabi Uniti 5
EE - Estonia 5
IR - Iran 5
VE - Venezuela 5
ID - Indonesia 4
IE - Irlanda 4
LT - Lituania 4
MA - Marocco 4
UY - Uruguay 4
AZ - Azerbaigian 3
BB - Barbados 3
BY - Bielorussia 3
EC - Ecuador 3
EU - Europa 3
GR - Grecia 3
HN - Honduras 3
JO - Giordania 3
KG - Kirghizistan 3
MY - Malesia 3
NP - Nepal 3
PE - Perù 3
PH - Filippine 3
RO - Romania 3
TN - Tunisia 3
TW - Taiwan 3
UG - Uganda 3
BH - Bahrain 2
DZ - Algeria 2
GD - Grenada 2
HR - Croazia 2
IL - Israele 2
JM - Giamaica 2
NZ - Nuova Zelanda 2
PS - Palestinian Territory 2
PT - Portogallo 2
PY - Paraguay 2
TH - Thailandia 2
AG - Antigua e Barbuda 1
AL - Albania 1
BF - Burkina Faso 1
BO - Bolivia 1
BS - Bahamas 1
CR - Costa Rica 1
DK - Danimarca 1
DO - Repubblica Dominicana 1
EG - Egitto 1
ET - Etiopia 1
GA - Gabon 1
GE - Georgia 1
KH - Cambogia 1
KI - Kiribati 1
KW - Kuwait 1
KZ - Kazakistan 1
LV - Lettonia 1
NG - Nigeria 1
PA - Panama 1
PG - Papua Nuova Guinea 1
RS - Serbia 1
SK - Slovacchia (Repubblica Slovacca) 1
Totale 11.076
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Città #
Hong Kong 617
Ashburn 571
Santa Clara 526
Singapore 526
Fairfield 510
Woodbridge 463
Houston 360
Ann Arbor 351
Chandler 297
Dallas 296
Serra 244
Shanghai 237
Seattle 223
Sofia 185
Cambridge 181
Wilmington 172
Beijing 155
New York 153
Milan 149
Boardman 116
Princeton 102
Hefei 88
Livorno 84
Los Angeles 84
Lawrence 77
Medford 69
Seoul 61
Ottawa 54
Marseille 41
San Jose 40
Istanbul 38
Munich 37
Nanjing 37
Buffalo 35
Des Moines 34
Vicopisano 34
Redondo Beach 33
Dakar 30
Jacksonville 30
Dong Ket 29
Pisa 29
London 28
Florence 27
Dearborn 26
Bremen 25
San Diego 24
Colle Di Val D'elsa 22
Turku 22
Ho Chi Minh City 21
Vienna 20
Columbus 19
Frankfurt am Main 18
Rome 18
São Paulo 18
Belo Horizonte 17
Chicago 17
Council Bluffs 16
Baghdad 14
Nuremberg 14
Brussels 13
Kraainem 13
Redwood City 13
Boulder 12
Fuzhou 12
Izmir 12
Nanchang 12
The Dalles 12
Tokyo 12
Helsinki 11
Scuola 11
Warsaw 11
Cascina 10
Genoa 10
Hanoi 10
Lappeenranta 10
Phoenix 10
Rio de Janeiro 10
Tashkent 10
Toulouse 10
Washington 10
Mexico City 9
Aachen 8
Abidjan 8
Amsterdam 8
Changsha 8
Hebei 8
Kunming 8
Norwalk 8
Ogden 8
Pune 8
Auburn Hills 7
Falls Church 7
Hangzhou 7
Hyderabad 7
Jüchen 7
Paris 7
Santiago 7
Ankara 6
Bern 6
Bologna 6
Totale 8.146
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Nome #
Analytical first and second derivatives for a fully polarizable QM/Classical Hamiltonian 225
The Multiple Roles of the Protein in the Photoactivation of Orange Carotenoid Protein 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 188
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 185
Achieving Linear Scaling in Computational Cost for a Fully Polarizable MM/Continuum Embedding 183
The Optical Rotation of Methyloxirane in Aqueous Solution: a Never Ending Story? 174
A fully automated implementation of VPT2 Infrared intensities 170
Polarizable embedding QM/MM: the future gold standard for complex (bio)systems? 166
Tinker-HP: a Massively Parallel Molecular Dynamics Package for Multiscale Simulations of Large Complex Systems with Advanced point Dipole Polarizable Force Fields 158
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)] 147
A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations 146
Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings 146
Perspective: Polarizable continuum models for quantum-mechanical descriptions 145
null 138
A Proline Mimetic for the Design of New Stable Secondary Structures: Solvent-Dependent Amide Bond Isomerization of (S)-Indoline-2-carboxylic Acid Derivatives 138
Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II. Toward Massively Parallel Computations Using Smooth Particle Mesh Ewald 136
Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit 136
Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field 134
Polarizable Molecular Dynamics in a Polarizable Continuum Solvent 133
Cost-Effective Treatment of Scalar Relativistic Effects for Multireference Systems: A CASSCF Implementation Based on the Spin-free Dirac-Coulomb Hamiltonian 133
A ΔSCF model for excited states within a polarisable embedding 131
Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding 131
Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy 131
Linear response theory and electronic transition energies for a fully polarizable QM/Classical Hamiltonian 128
A polarisable QM/MM description of NMR chemical shifts of a photoreceptor protein 128
Multiscale Models for Light-Driven Processes 128
Unraveling Water Solvation Effects with Quantum Mechanics/Molecular Mechanics Semiclassical Vibrational Spectroscopy: The Case of Thymidine 124
A new discretization for the polarizable continuum model within the domain decomposition paradigm 124
Elucidating the role of structural fluctuations, and intermolecular and vibronic interactions in the spectroscopic response of a bacteriophytochrome 124
null 123
Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments 122
Spectral variability in phycocyanin cryptophyte antenna complexes is controlled by changes in the α polypeptide chains 120
LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields 119
null 116
General Linear Scaling Implementation of Polarizable Embedding Schemes 115
Computation of forces arising from the polarizable continuum model within the domain-decomposition paradigm 114
An enhanced sampling QM/AMOEBA approach: The case of the excited state intramolecular proton transfer in solvated 3-hydroxyflavone 113
A polarizable QM/MM description of environment effects on NMR shieldings: from solvated molecules to pigment–protein complexes 110
Gas-Phase Vibrational Spectroscopy of the Hydrocarbon Cations l-C₃H⁺, HC₃H⁺, and c-C₃H₂⁺: Structures, Isomers, and the Influence of Ne-Tagging 109
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 108
Nonequilibrium Environment Dynamics in a Frequency-Dependent Polarizable Embedding Model 108
QUESTDB: A database of highly accurate excitation energies for the electronic structure community 108
A Unique and Stable Polyproline I Helix Sorted out from Conformational Equilibrium by Solvent Polarity 108
null 107
Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac-Coulomb Hamiltonian: Application to the Monoxides of Titanium, Zirconium, and Hafnium 107
Polarizable force fields and polarizable continuum model: A fluctuating charges/PCM approach. 1. Theory and implementation 105
Importance of Polarizable Embedding for Computing Optical Rotation: The Case of Camphor in Ethanol 101
Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: I. Toward massively parallel direct space computations 101
From crystallographic data to the solution structure of photoreceptors: the case of the AppA BLUF domain 101
Fast Method for Excited-State Dynamics in Complex Systems and Its Application to the Photoactivation of a Blue Light Using Flavin Photoreceptor 100
Is There a Quadruple Fe-C Bond in FeC(CO)3? 98
null 97
Absorption and Circular Dichroism Spectra of Molecular Aggregates With the Full Cumulant Expansion 97
An approximation strategy to compute accurate initial density matrices for repeated self-consistent field calculations at different geometries 96
Time-Dependent Complete Active Space Embedded in a Polarizable Force Field 95
Electronic Circular Dichroism Imaging (ECDi) Casts a New Light on the Origin of Solid-State Chiroptical Properties 93
QM/AMOEBA description of properties and dynamics of embedded molecules 92
The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics 92
Coupled-cluster techniques for computational chemistry: The CFOUR program package 92
Quantum Calculations in Solution of Energies, Structures, and Properties with a Domain Decomposition Polarizable Continuum Model 92
null 91
Coupled Cluster Theory with Induced-Dipole Polarizable Embedding for Ground and Excited States 91
Embedding effects on charge-transport parameters in molecular organic materials 91
Ultrafast Transient Infrared Spectroscopy of Photoreceptors with Polarizable QM/MM Dynamics 91
A black-box, general purpose quadratic self-consistent field code with and without Cholesky decomposition of the two-electron integrals 90
A robust, open-source implementation of the locally optimal block preconditioned conjugate gradient for large eigenvalue problems in quantum chemistry 86
Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation 86
Transition Metal-Driven Selectivity in Direct C−H Arylation of Imidazo[2,1-b]Thiazole 85
Heptazine, Cyclazine, and Related Compounds: Chemically-Accurate Estimates of the Inverted Singlet-Triplet Gap 84
A Gauge Invariant Multiscale Approach to Magnetic Spectroscopies in Condensed Phase: General Three-Layer Model, Computational Implementation and Pilot Applications 82
Breaking the Rules: On the Relative Stability of Some Methylencyclopropane and Methylcyclopropene Derivatives 81
Linear Response Equations Revisited: A Simple and Efficient Iterative Algorithm 81
How accurate are EOM-CC4 vertical excitation energies? 81
Hybrid QM/classical models: Methodological advances and new applications 80
null 78
Excited state Born-Oppenheimer molecular dynamics through coupling between time dependent DFT and AMOEBA 78
ddX: Polarizable continuum solvation from small molecules to proteins 76
null 75
null 75
Cholesky decomposition of two-electron integrals in quantum-chemical calculations with perturbative or finite magnetic fields using gauge-including atomic orbitals 73
High-resolution rovibrational spectroscopy of c-C3H2+: The ν7 C–H antisymmetric stretching band 73
A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules 71
Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals 71
General formulation of polarizable embedding models and of their coupling 70
The He-H3+ complex. I. Vibration-rotation-tunneling states and transition probabilities 70
Probing aqueous ions with non-local Auger relaxation 69
A Polarizable CASSCF/MM Approach Using the Interface Between OpenMMPol Library and Cfour 67
Towards and Accurate Description of Anharmonic Infrared Spectra in Solution within the Polarizable Continuum Model: Reaction Field, Cavity Field and Nonequilibrium Effects 66
Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition 66
Vibrational Excitation Hindering an Ion-Molecule Reaction: The c-C3 H2+-H2 Collision Complex 65
Molecular Dynamics Simulations Enforcing Nonperiodic Boundary Conditions: New Developments and Application to the Solvent Shifts of Nitroxide Magnetic Parameters 64
NMR chemical shift computations at second-order Møller-Plesset perturbation theory using gauge-including atomic orbitals and Cholesky-decomposed two-electron integrals 63
Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation 62
null 61
Cholesky Decomposition in Spin-Free Dirac-Coulomb Coupled-Cluster Calculations 60
Non covalent interactions in RNA and DNA base pairs: a quantum-mechanical study of the coupling between solvent and electronic density 60
Changing aromatic properties through stacking: the face-to-face dimer of Ni(ii) bis(pentafluorophenyl)norcorrole 59
Coarse-Graining ddCOSMO through an Interface between Tinker and the ddX Library 59
A Quasi Time-Reversible Scheme Based on Density Matrix Extrapolation on the Grassmann Manifold for Born-Oppenheimer Molecular Dynamics 57
Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives 54
Totale 10.538
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Categoria #
all - tutte 38.473
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 38.473
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2020/2021497 0 0 0 0 0 0 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
2024/20253.297 11 125 32 143 344 354 349 163 366 356 389 665
2025/20261.937 197 451 336 278 321 318 36 0 0 0 0 0
Totale 11.336