Bicocca Open Archive

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BRUSCHI, MAURIZIO
 Distribuzione geografica
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Continente #
NA - Nord America 10.502
EU - Europa 4.499
AS - Asia 1.509
AF - Africa 13
OC - Oceania 10
SA - Sud America 10
Continente sconosciuto - Info sul continente non disponibili 5
Totale 16.548
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Nazione #
US - Stati Uniti d'America 10.241
IT - Italia 852
CN - Cina 822
SE - Svezia 757
DE - Germania 623
UA - Ucraina 541
IE - Irlanda 529
GB - Regno Unito 309
VN - Vietnam 273
CA - Canada 260
HK - Hong Kong 239
PL - Polonia 208
AT - Austria 152
FR - Francia 128
FI - Finlandia 115
DK - Danimarca 95
IN - India 73
RU - Federazione Russa 70
TR - Turchia 57
NL - Olanda 52
BE - Belgio 35
JP - Giappone 14
IR - Iran 11
RO - Romania 11
ES - Italia 10
AU - Australia 6
BR - Brasile 6
CH - Svizzera 4
IL - Israele 4
MA - Marocco 4
NZ - Nuova Zelanda 4
CL - Cile 3
EG - Egitto 3
EU - Europa 3
SC - Seychelles 3
SG - Singapore 3
TW - Taiwan 3
BG - Bulgaria 2
CZ - Repubblica Ceca 2
KR - Corea 2
SA - Arabia Saudita 2
ZA - Sudafrica 2
A1 - Anonimo 1
A2 - ???statistics.table.value.countryCode.A2??? 1
AE - Emirati Arabi Uniti 1
AF - Afghanistan, Repubblica islamica di 1
AR - Argentina 1
AZ - Azerbaigian 1
BD - Bangladesh 1
GR - Grecia 1
HU - Ungheria 1
ID - Indonesia 1
MN - Mongolia 1
MT - Malta 1
MU - Mauritius 1
MX - Messico 1
RS - Serbia 1
Totale 16.548
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Città #
Ann Arbor 2.234
Woodbridge 1.266
Fairfield 892
Wilmington 861
Chandler 596
Jacksonville 590
Houston 540
Dublin 507
Ashburn 468
Dearborn 422
Frankfurt am Main 421
Seattle 333
Milan 319
Cambridge 299
Hong Kong 237
Princeton 236
Kraków 206
Nanjing 200
New York 187
Dong Ket 161
Vienna 149
Altamura 102
Lachine 96
Ottawa 95
Lawrence 91
Shanghai 86
San Diego 77
Beijing 66
Nanchang 57
Boardman 50
Guangzhou 50
Shenyang 50
Hebei 47
Fremont 41
Falls Church 36
Tianjin 34
Toronto 32
Brussels 31
Jiaxing 28
Los Angeles 27
Ningbo 26
Andover 25
Changsha 24
Edmonton 24
Norwalk 23
Jinan 22
Sacramento 22
Kunming 20
Huizen 17
London 17
Mountain View 17
Philadelphia 17
Helsinki 16
Hangzhou 15
Zhengzhou 14
Catania 13
San Mateo 13
Montréal 11
Taizhou 11
Auburn Hills 10
Kiev 10
Leawood 10
Tappahannock 10
Washington 10
Hefei 9
Monmouth Junction 9
Sesto San Giovanni 9
Brescia 8
Changchun 8
Grafing 8
Chicago 7
Nürnberg 7
Paderno Dugnano 7
Rome 7
University Park 7
College Station 6
Redmond 6
Verona 6
Asti 5
Como 5
Detroit 5
Durham 5
Lanzhou 5
Modena 5
Napoli 5
Oxford 5
Amsterdam 4
Auckland 4
Berlin 4
Edinburgh 4
Florence 4
Madrid 4
Meda 4
Pavia 4
Phoenix 4
Suceava 4
Tezpur 4
Bari 3
Buffalo 3
Busto Arsizio 3
Totale 12.814
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Nome #
A thiocarbonate sink on the enzymatic energy landscape of aerobic CO oxidation? Answers from DFT and QM/MM models of Mo–Cu CO-dehydrogenases 351
The Challenging in silico Description of Carbon Monoxide Oxidation as Catalyzed by Molybdenum-Copper CO Dehydrogenase 331
Tetrameric Silver (I) complex with bridging N-heterocyclic carbene ligands: [(iPrImAg(NO3)]4 322
Theoretical study of hydration of cyanamide and carbodiimide 320
Theoretical Insights into the Aerobic Hydrogenase Activity of Molybdenum–Copper CO Dehydrogenase 288
A theoretical study on the reactivity of the Mo/Cu-containing carbon monoxide dehydrogenase with dihydrogen 277
Reactivation of the Ready and Unready Oxidized States of [NiFe]-Hydrogenases: Mechanistic Insights from DFT Calculations 268
Catalytic Mechanism of Fungal Lytic Polysaccharide Monooxygenases Investigated by First-Principles Calculations 255
Functionally relevant interplay between the Fe4S4 cluster and CN- ligands in the active site of [FeFe]-Hydrogenases 249
H2 Activation in [FeFe]-Hydrogenase Cofactor Versus Diiron Dithiolate Models: Factors Underlying the Catalytic Success of Nature and Implications for an Improved Biomimicry 236
Uncovering a Dynamically Formed Substrate Access Tunnel in Carbon Monoxide Dehydrogenase/Acetyl-CoA Synthase 231
Interaction of the H-cluster of FeFe hydrogenase with halides 216
On the photochemistry of Fe2(edt)(CO)4(PMe3)2, a [FeFe]-hydrogenase model: A DFT/TDDFT investigation 215
Disclosure of key stereoelectronic factors for efficient H2 binding and cleavage in the active site of [NiFe]-hydrogenases 213
First-Principles Calculations on Ni,Fe-Containing Carbon Monoxide Dehydrogenases Reveal Key Stereoelectronic Features for Binding and Release of CO2 to/from the C-Cluster 206
Use of alternative methods: From fundamental to industrial research 202
Influence of the [2Fe]H subcluster environment on the properties of key intermediates in the catalytic cycle of [FeFe] hydrogenases: Hints for the rational design of synthetic catalysts 200
Metal(loid)s role in the pathogenesis of amyotrophic lateral sclerosis: Environmental, epidemiological, and genetic data 199
A theoretical study of spin states in Ni-S-4 complexes and models of the [NiFe] hydrogenase active site 198
Impact of cadmium on intracellular zinc levels in HepG2 cells: Quantitative evaluations and molecular effects 198
Theory Related to [FeFe]- and [NiFe]-hydrogenases: Stereoelectronic Properties, H-cluster Oxidation, and Mechanisms for Increasing Oxygen Tolerance 197
Theoretical investigation of aerobic and anaerobic oxidative inactivation of the [NiFe]-hydrogenase active site 191
DFT investigation of H-2 activation by [M(NHPnPr(3))(' S3 ')] (M = Ni, Pd). Insight into key factors relevant to the design of hydrogenase functional models 189
Towards biomimetic models of the reduced [FeFe]-hydrogenase that preserve the key structural features of the enzyme active site; A DFT investigation 185
Tailoring transition metal complexes for non linear optics applications - A theoretical investigation of the electronic structure of M(CO)(x)ClyL complexes (M = Cr, W, Re, Ru, Os, Rh, Ir; L = Pyz, PyzBF(3), BPE, BPEBF3) 179
Combining experimental and theoretical methods to learn about the reactivity of gas-processing metalloenzymes 178
Computational approaches to shed light on molecular mechanisms in biological processes 176
Copper coordination to the putative cell binding site of angiogenin: a DFT investigation 175
Dissecting the intimate mechanism of cyanation of {2Fe3S} complexes related to the active site of all-iron hydrogenases by DFT analysis of energetics, transition states, intermediates and products in the carbonyl substitution pathway 173
Asymmetric biomimetic oxidations of phenols using oxazolidines as chiral auxiliaries: The enantioselective synthesis of (+)- and (-)-dehydrodiconiferyl alcohol 172
Computational approaches to the prediction of the redox potentials of iron and copper bioinorganic systems 170
Synthesis of the H-cluster framework of iron-only hydrogenase 169
DFT investigation of structural, electronic, and catalytic properties of diiron complexes related to the [2Fe]H subcluster of Fe-only hydrogenases 168
Mechanistic and Physiological Implications of the Interplay among Iron-Sulfur Clusters in [FeFe]-Hydrogenases. A QM/MM Perspective 168
DFT investigations of models related to the active site of [NiFe] and [Fe] hydrogenases 167
Density functional theory investigation of the active site of [Fe]-hydrogenases: Effects of redox state and ligand characteristics on structural, electronic, and reactivity properties of complexes related to the [2Fe](H) subcluster 166
Structural and electronic properties of the [FeFe] hydrogenase H-cluster in different redox and protonation states. A DFT investigation 166
Structural variations, electrochemical properties and computational studies on monomeric and dimeric Fe-Cu carbide clusters, forming copper-based staple arrays 166
Asymmetric biomimetic oxidations of phenols: The mechanism of the diastereo- and enantioselective synthesis of thomasidioic acid 165
Speciation of Copper–Peptide Complexes in Water Solution Using DFTB and DFT Approaches: Case of the [Cu(HGGG)(Py)] Complex 165
Insights into the mechanism of electrocatalytic hydrogen evolution mediated by Fe2(S2C3H6)(CO)6: The simplest functional model of the Fe-hydrogenase active site 163
Distinct Lipid Transfer Proteins display different IgE-binding activities that are affected by fatty acid binding 161
Influence of key amino acid mutation on the active site structure and on folding in acetyl-CoA synthase: A theoretical perspective 160
Theoretical insights into [NiFe]-hydrogenases oxidation resulting in a slowly reactivating inactive state 160
Quantum mechanical methods for the investigation of metalloproteins and related bioinorganic compounds 159
DNA-binding protects p53 from interactions with cofactors involved in transcription-independent functions 156
Structural insights into the active-ready form of [FeFe]-Hydrogenase and mechanistic details of its inhibition by carbon monoxide 155
Excited state properties and photochemistry in [FeFe] hydrogenase research area. The Time-Dependent Density Functional Theory theoretical picture 155
The oxidative inactivation of FeFe hydrogenase reveals the flexibility of the H-cluster 154
Copper ion interaction with the RNase catalytic site fragment of the angiogenin protein: An experimental and theoretical investigation 152
Does the environment around the H-cluster allow coordination of the pendant amine to the catalytic iron center in [FeFe] hydrogenases? Answers from theory 151
A DFT investigation on structural and redox properties of a synthetic Fe6S6 assembly closely related to the [FeFe]-hydrogenases active site 150
Redox potentials of small inorganic radicals and hexa-aquo complexes of first-row transition metals in water: a dft study based on the grand canonical ensemble 150
Computational investigation of proton reduction in [Fe-Fe]-hydrogenase bioinspired complexes: μ-H versus t-H 148
A QM/MM investigation of the activation and catalytic mechanism of Fe-only hydrogenases 146
Structure and energetics of Fe-2(CO)(8) singlet and triplet electronic states 144
'Measuring' electron delocalization in π-conjugated systems 142
CO Affinity and Bonding Properties of [FeFe] Hydrogenase Active Site Models. A DFT Study 140
A DFT study of the influences of key amino acid mutation on local structural features and folding of Acetyl-CoA synthase 140
DFT investigation of the CO2 activation at the active site of the Carbon Monoxide Dehydrogenases 140
A new FeMo complex as a model of heterobimetallic assemblies in natural systems: Mössbauer and density functional theory investigations 138
Podophyllotoxin and antitumor synthetic aryltetralines. Toward a biomimetic preparation 134
Reaction products and mechanism of the regioselective oxidation of N-phenylmorpholine by ozone 133
A new multivalent cluster: Synthesis, electrochemistry, solid state structure and computational studies on the iron-nickel mixed-metal nitride anions [Fe6Ni6N2 (CO)24]n- (n = 2-4) 130
Gas-phase reaction of phenol with NO3 130
DFT investigation of binding and redox properties of the Hox state of [FeFe]-hydrogenases 129
Nitration of pollen aeroallergens by nitrate ion in conditions simulating the liquid water phase of atmospheric particles 127
Relation between coordination geometry and stereoelectronic properties in DFT models of the CO-inhibited [FeFe]-hydrogenase cofactor 125
Magnetic Properties of [FeFe]-Hydrogenases: A Theoretical Investigation Based on Extended QM and QM/MM Models of the H-Cluster and Its Surroundings 125
Photoinhibition of FeFe hydrogenase 124
A DFT study of EPR parameters in Cu(II) complexes of the octarepeat region of the prion protein 123
Online Quantification of Criegee Intermediates of α-Pinene Ozonolysis by Stabilization with Spin Traps and Proton-Transfer Reaction Mass Spectrometry Detection 121
A multitechnique investigation of the second order NLO response of a 10,20-diphenylporphyrinato nickel(II) complex carrying a phenylethynyl based push-pull system in the 5- and 15-positions 119
Trans versus geminal electron delocalization in tetra- and diethynylethenes: A new method of analysis 118
Targeting Intermediates of [FeFe]-Hydrogenase by CO and CN Vibrational Signatures 117
Detection and identification of Criegee intermediates from the ozonolysis of biogenic and anthropogenic VOCs: Comparison between experimental measurements and theoretical calculations 116
DFT calculations of 57Fe Mössbauer parameters for [FeFe]-hydrogenases models 114
Density functional theory investigation of the active site of Fe-hydrogenases. Systematic study of the effects of redox state and ligands hardness on structural and electronic properties of complexes related to the [2Fe](H) subcluster 112
Through versus cross electron delocalization in polytriacetylene oligomers: A computational analysis 112
Probing the Effects of One-Electron Reduction and Protonation on the Electronic Properties of the Fe-S Clusters in the Active-Ready Form of [FeFe]-Hydrogenases. A QM/MM Investigation 112
Isocyanide in Biochemistry? A Theoretical Investigation of the Electronic Effects and Energetics of Cyanide Ligand Protonation in [FeFe]-Hydrogenases 112
Il Piano Lauree Scientifiche – Area Chimica all’Università di Milano-Bicocca 110
N-Aryl Lactams by Regioselective Ozonation of N-Aryl Cyclic Amines 109
Synthesis, electronic characterisation and significant second-order non-linear optical responses of meso-tetraphenylporphyrins and their Zn-II complexes carrying a push or pull group in the beta pyrrolic position 108
Electronic characterisation and significant second-order NLO response of 10,20-diphenylporphyrins and their Zn-II complexes substituted in the meso position with pi-delocalised linkers carrying push or pull groups 106
Calcolo DFT di parametri EPR e NMR 105
Quantum Chemical Investigations of Reaction Paths of Metalloenzymes and Biomimetic Models – The Hydrogenase Example 104
The regiochemistry of the NO3-promoted gas phase nitration of toluene and phenol with NO2 102
Role of p53 in human hepatoma cells (HepG2) exposed to cadmium: in vitro and in silico approaches 101
Electrocatalytic dihydrogen evolution mechanism of [Fe-2(CO)(4)(kappa(2)-Ph2PCH2CH2PPh2)(mu-S(CH2)(3)S)] and related models of the [FeFe]-hydrogenases active site: a DFT investigation 99
Mechanism of Fe-only hydrogenases studied by QM/MMn methods 98
Electron delocalization in linearly pi-conjugated systems: A concept for quantitative analysis 97
DFT investigation of the stereoelectronic properties of the [NiFe]-hydrogenases: catalytic cycle and oxidation mechanism 97
Influence of a large sigma-donor ligand on structural and catalytic properties of di-iron compounds related to the active site of Fe-hydrogenase - A DFT investigation 96
Theoretical insights on H2 binding and splitting at [FeFe] and [NiFe] hydrogenase models: a dialogic perspective 95
Functional effects on the TDDFT investigations in organometallic photochemistry 95
Nitrogen dioxide effect on the allergenicity of the timothy grass pollen allergen Phl p 2: an immunochemical and computational study 95
DFT investigation of the Ni-A inactive state of the [NiFe]-hydrogenases: inactivation mechanism under aerobic conditions 94
DFT investigation of the stereoelectronic factors for efficient H binding and cleavage in the active site of [NiFe]-hydrogenases 93
Computational methods in the prediction of the atmospheric reactivity of aromatic compounds. 92
Totale 15.953
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Categoria #
all - tutte 44.404
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 44.404
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2018/2019714 0 0 0 0 0 0 0 0 0 0 306 408
2019/20203.779 431 264 254 285 343 435 573 269 336 264 233 92
2020/20212.943 213 115 270 277 237 220 275 287 227 296 132 394
2021/20221.500 153 179 221 135 47 135 79 89 66 72 99 225
2022/20232.496 310 793 250 218 150 359 26 110 157 12 77 34
2023/20241.389 43 55 63 106 210 372 330 75 115 20 0 0
Totale 17.334