SFERA Archivio dei prodotti della Ricerca dell'Università di Ferrara

ANGELI, Celestino
 Distribuzione geografica
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Continente #
NA - Nord America 14.677
AS - Asia 6.205
EU - Europa 3.543
SA - Sud America 999
Continente sconosciuto - Info sul continente non disponibili 184
AF - Africa 141
OC - Oceania 11
Totale 25.760
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Nazione #
US - Stati Uniti d'America 14.367
SG - Singapore 2.154
CN - Cina 1.696
DE - Germania 799
BR - Brasile 753
UA - Ucraina 626
VN - Vietnam 620
IT - Italia 587
HK - Hong Kong 529
TR - Turchia 416
GB - Regno Unito 414
FR - Francia 245
RU - Federazione Russa 191
FI - Finlandia 184
JP - Giappone 174
BD - Bangladesh 157
SE - Svezia 140
CA - Canada 138
IN - India 118
MX - Messico 116
AR - Argentina 95
PL - Polonia 92
IQ - Iraq 59
ES - Italia 56
ID - Indonesia 52
CO - Colombia 42
ZA - Sudafrica 42
NL - Olanda 37
VE - Venezuela 34
BE - Belgio 30
EC - Ecuador 30
IE - Irlanda 29
PK - Pakistan 27
PH - Filippine 24
MY - Malesia 22
SA - Arabia Saudita 22
MA - Marocco 20
UZ - Uzbekistan 20
JM - Giamaica 19
KR - Corea 19
CH - Svizzera 18
AT - Austria 16
KE - Kenya 16
TN - Tunisia 14
CL - Cile 13
LT - Lituania 13
EG - Egitto 12
AE - Emirati Arabi Uniti 11
HU - Ungheria 11
LB - Libano 11
CR - Costa Rica 10
PE - Perù 10
JO - Giordania 9
RO - Romania 9
AU - Australia 8
ET - Etiopia 8
PY - Paraguay 8
BO - Bolivia 7
KZ - Kazakistan 7
OM - Oman 7
UY - Uruguay 7
DZ - Algeria 6
GT - Guatemala 6
IL - Israele 6
NP - Nepal 6
PT - Portogallo 6
HR - Croazia 5
NA - Namibia 5
TH - Thailandia 5
AL - Albania 4
CG - Congo 4
CZ - Repubblica Ceca 4
HN - Honduras 4
PS - Palestinian Territory 4
SK - Slovacchia (Repubblica Slovacca) 4
TT - Trinidad e Tobago 4
AM - Armenia 3
BG - Bulgaria 3
DO - Repubblica Dominicana 3
GR - Grecia 3
KG - Kirghizistan 3
NO - Norvegia 3
QA - Qatar 3
RS - Serbia 3
SV - El Salvador 3
TW - Taiwan 3
AO - Angola 2
AZ - Azerbaigian 2
BH - Bahrain 2
BS - Bahamas 2
DK - Danimarca 2
IR - Iran 2
KW - Kuwait 2
MD - Moldavia 2
NI - Nicaragua 2
NZ - Nuova Zelanda 2
SN - Senegal 2
SY - Repubblica araba siriana 2
TL - Timor Orientale 2
ZM - Zambia 2
Totale 25.551
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Città #
Ashburn 1.419
Singapore 1.396
Fairfield 1.385
Woodbridge 1.261
Houston 944
San Jose 773
Jacksonville 706
Santa Clara 670
Ann Arbor 626
Chandler 585
Beijing 520
Hong Kong 519
Seattle 509
Wilmington 476
Cambridge 439
Council Bluffs 416
Izmir 260
Ho Chi Minh City 198
Dallas 197
Nanjing 182
New York 182
Tokyo 159
Princeton 153
Los Angeles 152
Hanoi 145
San Diego 145
Boardman 135
Lauterbourg 135
Warsaw 81
Ferrara 78
Nanchang 73
São Paulo 73
Addison 71
Mexico City 70
Munich 66
Moscow 63
The Dalles 57
Tianjin 55
Milan 54
Menlo Park 51
Atlanta 50
Shenyang 49
Toronto 48
Chicago 47
London 45
Orem 43
Rome 41
Brooklyn 40
Denver 40
Shanghai 39
Hefei 35
Jiaxing 35
Changsha 34
Haiphong 33
Hebei 33
Phoenix 33
Da Nang 32
Stockholm 32
Falkenstein 31
Montreal 30
Helsinki 29
Rio de Janeiro 29
Barcelona 28
Bologna 28
Brussels 28
Chennai 28
Redwood City 28
Columbus 27
San Francisco 26
Mountain View 25
Rennes 25
Zhengzhou 25
Falls Church 24
Frankfurt am Main 24
Jakarta 24
Baghdad 21
Johannesburg 21
Buffalo 20
Jinan 20
Ankara 19
Kunming 19
Des Moines 18
Guangzhou 18
Indiana 18
Medellín 18
Verona 18
Boston 17
Brasília 17
Manchester 17
Norwalk 17
Tashkent 17
Belo Horizonte 16
Philadelphia 16
Amsterdam 15
Curitiba 15
Hangzhou 15
San Mateo 14
Tappahannock 14
Turku 14
Auburn Hills 13
Totale 17.074
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Nome #
New Finding of Andradite (Demantoid Variety) from the Mine of Sa Spinarbedda, Domus De Maria (Cagliari): Mineralogical Characterization and Spectroscopy Analysis 400
A CASSCF theoretical study of the vibrational frequencies and structure of formaldehyde, acetaldehyde and acetone valence excited states 270
FRODO program for Mathematica 268
An application of second and third-order n-electron valence state perturbation theory to the calculation of the vertical electronic spectrum of furan 264
A multireference perturbation theory study on the vertical electronic spectrum of thiophene 258
Can the second order multireference perturbation theory be considered a reliable tool to study mixed-valence compounds? 254
A comparison of various approaches in internally contracted multireference configuration interaction: the carbon dimer as a test case 254
A multireference n-electron Valence State Perturbation Theory study of the electronic spectrum of s-tetrazine 253
A quasidegenerate formulation of the second order n-electron valence state perturbation theory approach 250
A Simple Approximate Perturbation Approach to Quasi-degenerate Systems 250
DALTON Release 2 Program 250
A convenient decontraction procedure of internally contracted state-specific multireference algorithms 250
Application of a “charge-averaged” second order Multireference Perturbation Theory strategy to the study of a model Mixed-Valence compound. 245
The vertical electronic spectrum of pyrrole: A second and third order n-electron valence state perturbation theory study 242
A theoretical study of BeN linear chains: Variational and perturbative approaches 242
OpenMolcas: From Source Code to Insight 240
The "fermi hole" and the correlation introduced by the symmetrization or the anti-symmetrization of the wave function 239
A surface hopping study of energy transfer in Na + Cd* collisions 235
Highly efficient perturbative + variational strategy based on orthogonal valence bond theory for the evaluation of magnetic coupling constants. Application to the trinuclear Cu(II) site of multicopper oxidases 234
An ab initio multireference perturbation theory study on the manganese dimer 231
A priori complete active space self consistent field localized orbitals: an application on linear polyenes 229
A one-dimensional numerical study of the salt diffusion in a salinity-gradient solar pond 228
A computational study of salt diffusion and heat extraction in solar pond plants 227
A multireference perturbation theory study on the Fe2 molecule: in quest of the ground state 223
Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States 221
New perspectives in multireference perturbation theory: the n-electron valence state approach 218
DALTON2011 Program 213
Assessment of Multireference Perturbation Methods for Chemical Reaction Barrier Heights 210
Third-order multireference perturbation theory: the n-electron valence state perturbation theory approach 209
Metal-ligand delocalization and spin density in the CuCl2 and [CuCl4]2- molecules: Some insights from wave function theory 209
Developments in the n-electron valence state perturbation theory 208
A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves 207
Ab initio n-electron valence state perturbation theory study of the adiabatic transitions in carbonyl molecules: formaldehyde, acetaldehyde and acetone 205
Metal-Metal Interactions in Trinuclear Copper(II) Complexes [Cu3(RCOO)4(H2TEA)2] and Binuclear [Cu2(RCOO)2(H2TEA)2]. Syntheses and Combined Structural, Magnetic, High-Field Electron Paramagnetic Resonance, and Theoretical Studies 202
Electronic reorganization triggered by electron transfer: The intervalence charge transfer of a Fe3+/Fe2+bimetallic complex 200
The effect of the basis-set superposition error on the calculation of dispersion interactions: a test study on the neon dimer 199
Common Format for Quantum Chemistry Interoperability: Q5Cost Format and Library 196
Photoionization of furan from the ground and excited electronic states 196
The Spin-Partitioned Total-Position Spread Tensor: An Application to Diatomic Molecules 196
An application of second-order n-electron valence state perturbation theory to the calculation of excited states 195
On the relative merits of non-orthogonal and orthogonal Valence Bond methods illustrated on the hydrogen molecule 190
The problem of interoperability: a common data format for Quantum Chemistry codes 189
Unravelling the luminescence spectrum of garnet grossular var. tsavorite: The role of chromium (III), manganese (II) and misattribution of vanadium (II) 188
N-electron valence state perturbation theory: a fast implementation of the strongly contracted variant 187
Charge-displacement analysis for excited states 187
FORTRAN interface for code interoperability in Quantum chemistry: The Q5cost library 187
Spin density and orbital optimization in open shell systems: A rational and computationally efficient proposal 187
A novel perturbation-based CAS-SCF algorithm: application to the direct calculation of localized orbitals 186
The calculation of the correlation energy in ground and excited states: the n-electron valence state perturbation theory approach. 186
Threshold photoionization study of Fe(CO)5 versus ab-initio calculations 185
Optical absorption spectrum of the N3 solar cell sensitizer by second-order multireference perturbation theory 185
On the controversial nature of the 1 1Bu and 2 1Bu states of trans-stilbene: The n -electron valence state perturbation theory approach 179
Multiple complete active space self-consistent field solutions 179
Ground state of the Mo2, W2 and MoCr molecules: a second and third order multireference perturbation theory study 178
FRODO: a MuPAD program to calculate matrix elements between contracted wavefunctions 178
Calibration of the n-electron valence state perturbation theory approach 177
The effect of thermodiffusion on the stability of a salinity gradient solar pond 176
Kmonodim: a Program for the Numerical Solution of the One-Dimensional Schroedinger Equation 176
N-electron valence state perturbation theory: a spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants 175
Multireference perturbation C.I. III. Fast evaluation of the one-particle density matrix 174
“Caging” Anions through Crystal Engineering to Avoid Polymerization: Structural, Conformational and Theoretical Investigations of New Halocadmate [Cd2X7]3– Anions (X = Cl/Br) 174
Quasi--diabatic and adiabatic states and potential energy curves for Na-Cd collisions and excimer formation 173
The role of the magnetic orbitals in the calculation of the magnetic coupling constants from multireference perturbation theory methods 173
Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model 173
NEVPT2 perturbation theory: applications to valence and Rydberg excited states of formaldehyde. 173
An analysis of the dynamic sigma polarization in the V state of ethene 171
Computation of the Isotropic Hyperfine Coupling Constant: Efficiency and Insights from a New Approach Based on Wave Function Theory 171
Aromaticity: an ab Initio Evaluation of the Properly Cyclic Delocalization Energy and the π-Delocalization Energy Distortivity of Benzene 170
Geometry optimization within a localized CAS-SCF approach 169
On the Maxwell−Stefan Approach to Diffusion: A General Resolution in the Transient Regime for One-Dimensional Systems 169
On the nature of the π -> π* ionic excited states: The V state of ethene as a prototype 169
Temperature and composition dependence of the Soret coefficient in Lennard-Jones mixtures presenting consolute critical phenomena 168
Excitation energies of retinal chromophores: critical role of the structural model 168
Metal-to-metal charge-transfer transitions: reliable excitation energies from ab initio calculations 168
Multireference perturbation C.I. I. Extrapolation procedures with CAS or selected zero-order spaces 167
Multireference perturbation CI II: selection of the zero-order space 167
Temperature and composition dependence of the Soret coefficient in Lennard-Jones mixtures presenting evaporation/condensation phase transition 166
Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited 166
The localization tensor for the H2 molecule: Closed formulae for the Heitler-London and related wavefunctions and comparison with full configuration interaction 165
Influence of the interaction potential and of the temperature on the thermodiffusion (Soret) coefficient in a model system 165
Beryllium-Dimer: a Bond Based on Non-Dynamical Correlation 164
Theoretical study of Na(4p2P) + Na(3s2P) and Cd(5p3P0) + Na(3s2S) collisions and their role in the energy transfer between Cd* and Na 163
The Møller–Plesset perturbation revisited: origin of high-order divergences 163
The use of local orbitals in multireference calculations 163
Multireference perturbation CI IV. Selection procedure for one-electron properties 162
Bond electron pair: its relevance and analysis from the quantum chemistry point of view 162
The electronic structure of Ullman's biradicals: an orthogonal valence bond interpretation 161
Dynamical photoionization observables of the CS molecule: The role of electron correlation 161
A perturbation-based super-CI approach for the orbital optimization of a CASSCF wave function 161
Introduction of n-electron valence states for multireference perturbation theory 160
Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group 158
Local orbitals for quasi-degenerate systems 157
Analysis of the magnetic coupling in nitroxide organic biradicals 155
The lowest singlet states of octatetraene revisited 155
Joint Meeting of the Physical Chemistry and Electrochemistry Divisions of the Italian Chemical Society 154
Extending the active space in multireference configuration interaction calculations of magnetic coupling constants 154
Magnetic behaviour vs. structural changes in a isomeric series of binuclear copper(II) complexes: an experimental and theoretical study 154
On the applicability of multireference second-order perturbation theory to study weak magnetic coupling in molecular complexes 154
The nature of the ionic V state of ethene. 152
Computer assisted generation of the matrix elements between contracted wavefunctions in a Complete Active Space scheme 152
Totale 19.519
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Categoria #
all - tutte 116.270
article - articoli 0
book - libri 0
conference - conferenze 0
curatela - curatele 0
other - altro 0
patent - brevetti 0
selected - selezionate 0
volume - volumi 1.352
Totale 117.622
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2021/20221.072 0 0 0 28 29 58 110 74 29 119 161 464
2022/20231.368 173 75 36 169 202 226 15 148 185 13 78 48
2023/2024600 83 102 21 25 43 73 24 21 15 22 14 157
2024/20252.645 72 178 236 47 343 290 31 206 372 250 358 262
2025/20268.477 619 465 744 1.247 1.110 504 813 452 971 1.059 290 203
2026/20271.887 306 433 759 389 0 0 0 0 0 0 0 0
Totale 25.760