SFERA Archivio dei prodotti della Ricerca dell'Università di Ferrara

CIMIRAGLIA, Renzo
 Distribuzione geografica
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Continente #
NA - Nord America 8.141
EU - Europa 1.910
AS - Asia 1.606
SA - Sud America 7
AF - Africa 4
OC - Oceania 1
Totale 11.669
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Nazione #
US - Stati Uniti d'America 8.130
CN - Cina 876
UA - Ucraina 679
DE - Germania 488
TR - Turchia 381
SG - Singapore 303
GB - Regno Unito 282
FI - Finlandia 162
SE - Svezia 107
IT - Italia 106
FR - Francia 23
BE - Belgio 22
PL - Polonia 13
JP - Giappone 12
CA - Canada 11
IN - India 11
HK - Hong Kong 8
LT - Lituania 5
RU - Federazione Russa 5
EG - Egitto 4
ID - Indonesia 4
KR - Corea 4
BR - Brasile 3
NL - Olanda 3
VN - Vietnam 3
AR - Argentina 2
BG - Bulgaria 2
CH - Svizzera 2
CO - Colombia 2
CZ - Repubblica Ceca 2
HU - Ungheria 2
NO - Norvegia 2
AT - Austria 1
DK - Danimarca 1
IE - Irlanda 1
IL - Israele 1
IR - Iran 1
IS - Islanda 1
KZ - Kazakistan 1
NZ - Nuova Zelanda 1
RO - Romania 1
TW - Taiwan 1
Totale 11.669
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Città #
Woodbridge 1.192
Fairfield 921
Jacksonville 783
Houston 761
Chandler 681
Ann Arbor 528
Seattle 345
Ashburn 343
Wilmington 324
Cambridge 290
Santa Clara 276
Izmir 248
Singapore 228
Nanjing 210
Princeton 154
Boardman 143
San Diego 138
Beijing 95
Shenyang 72
Nanchang 62
Addison 50
Tianjin 49
Hebei 45
Changsha 40
New York 39
Jiaxing 38
Los Angeles 35
Shanghai 28
Redwood City 27
Jinan 24
Zhengzhou 24
Ferrara 23
London 23
Mountain View 23
Brussels 22
Kunming 20
Norwalk 19
Falls Church 17
Indiana 16
Ningbo 16
Helsinki 15
Des Moines 14
Orange 13
Auburn Hills 12
Guangzhou 12
Milan 11
Tappahannock 11
Warsaw 11
Munich 10
San Mateo 10
Changchun 9
Dearborn 7
Frankfurt am Main 7
Hangzhou 7
Hong Kong 7
Philadelphia 7
Toronto 7
Andover 6
Taizhou 6
Yellow Springs 6
Acton 5
Redmond 5
Turin 5
Walnut 5
Bremen 4
Istanbul 4
Jakarta 4
Lanzhou 4
San Francisco 4
Tokyo 4
Washington 4
Ahmedabad 3
Bend 3
Bologna 3
Buffalo 3
Chicago 3
Chiswick 3
Espoo 3
Hanover 3
Heidelberg 3
Kilburn 3
Pisa 3
Rio De Janeiro 3
Shenzhen 3
Southwark 3
Verona 3
Amsterdam 2
Ancona 2
Budapest 2
Camden 2
Cormeilles-en-Parisis 2
Corrientes 2
Edinburgh 2
Florence 2
Gangbuk-gu 2
Hounslow 2
Islington 2
Les Ulis 2
Marseille 2
Olomouc 2
Totale 8.681
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Nome #
Molecular trapping of nuclei produced in neutrino capture reactions 142
The vertical electronic spectrum of pyrrole: A second and third order n-electron valence state perturbation theory study 141
Can the second order multireference perturbation theory be considered a reliable tool to study mixed-valence compounds? 136
A multireference n-electron Valence State Perturbation Theory study of the electronic spectrum of s-tetrazine 135
A CASSCF theoretical study of the vibrational frequencies and structure of formaldehyde, acetaldehyde and acetone valence excited states 134
Application of a “charge-averaged” second order Multireference Perturbation Theory strategy to the study of a model Mixed-Valence compound. 132
Assessment of Multireference Perturbation Methods for Chemical Reaction Barrier Heights 132
An application of second and third-order n-electron valence state perturbation theory to the calculation of the vertical electronic spectrum of furan 130
A Simple Approximate Perturbation Approach to Quasi-degenerate Systems 128
FRODO program for Mathematica 127
A multireference perturbation theory study on the vertical electronic spectrum of thiophene 126
A quasidegenerate formulation of the second order n-electron valence state perturbation theory approach 125
Third-order multireference perturbation theory: the n-electron valence state perturbation theory approach 123
An ab initio multireference perturbation theory study on the manganese dimer. 121
The calculation of the correlation energy in ground and excited states: the n-electron valence state perturbation theory approach. 121
A priori complete active space self consistent field localized orbitals: an application on linear polyenes 119
Ab initio quasi-relativistic calculations on angular momentum and magnetic couplings of molecular electronic states. 118
Ab initio n-electron valence state perturbation theory study of the adiabatic transitions in carbonyl molecules: formaldehyde, acetaldehyde and acetone 118
A comparison of various approaches in internally contracted multireference configuration interaction: the carbon dimer as a test case 116
Photoionization of furan from the ground and excited electronic states 116
A convenient decontraction procedure of internally contracted state-specific multireference algorithms 116
A multireference perturbation theory study on the Fe2 molecule: in quest of the ground state 115
A theoretical study of BeN linear chains: Variational and perturbative approaches 113
N-electron valence state perturbation theory: a fast implementation of the strongly contracted variant 112
New perspectives in multireference perturbation theory: the n-electron valence state approach 112
An application of second-order n-electron valence state perturbation theory to the calculation of excited states 112
Energy and radiative properties of the low-lying NaRb states 111
FRODO: a MuPAD program to calculate matrix elements between contracted wavefunctions 110
N-electron valence state perturbation theory: a spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants 107
On the relative merits of non-orthogonal and orthogonal Valence Bond methods illustrated on the hydrogen molecule 107
Calibration of the n-electron valence state perturbation theory approach 106
Multireference perturbation CI IV. Selection procedure for one-electron properties 105
Multireference perturbation C.I. I. Extrapolation procedures with CAS or selected zero-order spaces 104
Multireference perturbation C.I. III. Fast evaluation of the one-particle density matrix 102
Correlation energy, thermal energy and entropy effects in stabilizing different secondary structures of peptides 102
The problem of interoperability: a common data format for Quantum Chemistry codes 102
DALTON Release 2 Program 101
Charge-displacement analysis for excited states 101
Electronic structure investigation of the evanescent AtO+ ion. 101
The use of local orbitals in multireference calculations 100
Local orbitals for quasi-degenerate systems 100
DALTON2011 Program 98
null 98
Diagrammatic formulation of the second-order many-body multipartitioning perturbation theory 97
Multiple complete active space self-consistent field solutions 97
On the applicability of multireference second-order perturbation theory to study weak magnetic coupling in molecular complexes. 97
FORTRAN interface for code interoperability in Quantum chemistry: The Q5cost library 97
Computer assisted generation of the matrix elements between contracted wavefunctions in a Complete Active Space scheme 96
Automated evaluation of matrix elements between contracted wavefunctions: A Mathematica version of the FRODO program 96
Geometry optimization within a localized CAS-SCF approach 95
Dynamical photoionization observables of the CS molecule: The role of electron correlation 94
Simplified treatment of organic substituents in SCF-CI calculations. The methyl group 94
The low-lying states of the scandium dimer 93
Multireference perturbation theory can predict a false ground state 93
Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model 92
Theoretical investigations on the solvation process - II. The monohydrated associates of some three-membered ring molecules 91
Non-orthogonal and orthogonal valence bond wavefunctions in the hydrogen molecule: the diabatic view 90
Multipole expansions of the electrostatic molecular potential 87
Adiabatic and Diabatic Basis Sets in molecular Calculations 87
Developments in the n-electron valence state perturbation theory 86
null 85
NEVPT2 perturbation theory: applications to valence and Rydberg excited states of formaldehyde. 83
Many-body multireference Moeller-Plesset and Epstein-Nesbet perturbation theory: fast evaluation of second-order energy contributions 81
Kmonodim: a Program for the Numerical Solution of the One-Dimensional Schroedinger Equation 81
A Theoretical study on the dissociation reaction of dioxirane: H2CO2 to H2 + CO2 80
null 79
A novel perturbation-based CAS-SCF algorithm: application to the direct calculation of localized orbitals 77
Merging multireference perturbation and density-functional theories by means of range separations: Potential curves for Be2, Mg2 and Ca2 76
Base‐induced reactions of isothiazolium salts with active 5‐methyl or 5‐methylene groups 76
The evaluation of non adiabatic matrix elements. A comparison of different approximations applied to LiH X-A ^1\Sigma^+ 76
Non adiabatic interactions in the symmetric ring opening process of dioxirane 76
A theoretical study of the phosphorescence lifetimes of H_2CO, CH_3CHO and (CH_3)_2CO 75
Ground state of the Mo2, W2 and MoCr molecules: a second and third order multireference perturbation theory study 74
A preliminary ab initio investigation of the fate of the oxirane cation after vertical ionization of the oxirane molecule 74
Ab initio study of the photodissociation of nitrosoalkanes and nitrosamines 73
Introduction of n-electron valence states for multireference perturbation theory 72
Nonempirical investigations on the azomethine group. 1. The effect of the conjugation with a phenyl ring. A comparison of the electronic structure of the ground and lowest excited states in benzaldimine and N- phenylformaldimine 72
Mechanism of thermal {Z/E} isomerization of aromatic azo compounds- Relation between rotation and inversion states. 72
The cis- trans thermal and photochemical interconversion mechanism in the diimide N-oxide. A comparison of the results obtainable with different ab initio calculation techniques 71
Theoretical investigations on the solvation process. III. STO double-zeta SCF calculations on the hydrated proton H5O2+ 71
Mechanism of thermal Z/E isomerization of substituted N-benzylidenanilines. Nature of the activated complex with an sp-hybridized nitrogen atom 70
Study of homonuclear diatomic molecules containing multiple bonds using the NEV-PT perturbation theory. 70
The origin of lambda doubling effect for the B1Pi and D1Pi states of NaK 69
Theoretical description of the conformation and the tautomerism of progabide 69
Multireference perturbation configuration interaction. V. Third-order energy contributions in the Moller-Plesset and Epstein-Nesbet partitions. 68
Alternative paths in the ring opening of oxadiaziridine: The diimide N-oxide versus the oxodiimide rearrangement - An ab initio study 67
X-ray absorption and resonant Auger spectroscopy of O2 in the vicinity of the O 1s -> sigma* resonance: Experiment and theory. 67
Contracted and supercontracted basis sets in the theoretical treatment of coordination compounds: the cyclopentadienyl anion and ferrocene 66
Ab initio evaluation of absorption and emission transitions for molecular solutes, including separate consideration of orientational and inductive solvent effects 66
On the free energy changes of a solution in light absorption or emission processes 65
Comments on the diabatic representation 65
Quantum wavepacket dynamics for the ^1\Sigma^+ states of Boron Hydride 64
Can hexazine (N_6) be stable? 64
An ab initio study of the structure and electronic spectrum of 1,2-dithiete and 1,2-dithiin. 64
A Theoretical description of the trans- cis conversion in the lowest excited states of diimide. A comparison of different methods for the calculation of excited state wave functions 63
Study of correlation holes. II. CI calculations on model polyatomic systems 63
On the A1Π-X1Σ+ transition in BH: Λ-doubling and vibrational structure Ab initio calculations 62
Structure and tautomerism om maleic hydrazide 62
Constant-atomic-final-state filtering of dissociative states in the O1s->sigma* core excitation in O_2 61
null 59
Totale 9.385
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Categoria #
all - tutte 56.664
article - articoli 0
book - libri 0
conference - conferenze 0
curatela - curatele 0
other - altro 0
patent - brevetti 0
selected - selezionate 0
volume - volumi 695
Totale 57.359
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2019/20201.226 0 0 0 0 0 266 177 243 145 250 106 39
2020/20211.434 146 99 108 180 44 187 19 207 22 190 171 61
2021/20221.416 38 140 125 24 75 111 71 76 60 114 132 450
2022/20231.445 168 69 36 180 234 259 10 149 198 12 76 54
2023/2024510 82 112 14 16 32 47 14 16 7 12 6 152
2024/2025771 79 144 210 34 303 1 0 0 0 0 0 0
Totale 11.784