Senior Researcher (Primo Ricercatore)
CNR Institute on Membrane Technology, Padova Unit
and Department of Chemical Sciences, University of Padova.
Via Marzolo, 1 - 35131, Padova Italy
E-mail giacomo.saielli “chiocciola” unipd.it
Tel.: +39-049-8275644;
Skype: giacomo.saielli;
Web page ITM-CNR.
RESEARCH ResearchGate
Ionic Liquid
Crystals (ILC), Ionic Liquids (IL) and Liquid Crystals (LC): molecular
dynamics simulations and experimental studies and synthesis. DFT prediction of NMR properties of natural
substances, organic and organometallic systems.
DIDATTICA
- Corso "Caratterizzazione di biomolecole", Laurea Triennale in Biotecnologie, Università di Padova
- Corso "Chimica Organica Applicata (Laboratorio)", Laurea
Triennale in Chimica Industriale, Università di
Padova
Argomenti di tesi disponibili:
Computazionale: Simulazioni MD di proprietà strutturali e dinamiche di cristalli
liquidi ionici/liquidi ionici/cristalli liquidi
Computazionale: Calcoli DFT relativistici di proprietà NMR di
composti organici e organometallici
COVER GALLERY
Paper #127
Paper #96
Paper #95
Paper #55
Paper #52
Paper #18
Grants/Awards
— STM grant of CNR: Visiting Scientist at the Universidad Nacional de Rosario,
Argentina (2024)
— PIFI Visiting Scientist, CAS Institute of Theoretical Physics, Beijing, China (2017)
— JGA award of the Royal Society of
Chemistry, UK: Visiting Scientist at the Osaka Sangyo University, Japan
(2015)
— STM grant of CNR: Visiting Scientist at the Lawrence Berkeley
National Laboratory, Berkeley CA, USA (2013)
— JGA award of the Royal Society of
Chemistry, UK: Visiting Scientist at the University of Chicago IL, USA
(2012)
— STM grant of CNR: Visiting Scientist at the The SCRIPPS Research Institute, San Diego CA, USA (2010)
— JSPS Fellowship: post-doc at AIST, Tsukuba, Japan
(2003)
— TMR Fellowship: post-doc Department of Chemistry, University of
Southampton, UK (1998-2000)
PUBLICATIONS
(ISI
ResearcherID,
Google Scholar,
ORCID,
Scopus
ID)
129)
G. Saielli;
Computational NMR spectroscopy of ionic liquids.
in NMR
spectroscopic parameters: theories and models, computational codes and calculations
Gustavo
A. Aucar Ed., Royal Society of Chemistry
2024, Vol. XXX, p xxx DOI
128)
G. Saielli, K. Satoh;
Deviation from the prediction of the Maier-Saupe theory of mixtures of charged
discotic Gay-Berne and Lennard-Jones particles.
Liq. Cryst..
2024, XXX, xx-xx. DOI
127)
G. Saielli;
Through-space scalar spin-spin coupling: from rigid intramolecular cases to short-lived van der Waals complexes.
ChemPhysChem
2024, 25, e202300963. DOI
Cover Feature
—
Invited
Concept Article
126)
M. Bortolus, A. Kotynia, G. Saielli, P. Ruzza, M. Di Valentin, M. Carraro, J. Brasun;
Detailed investigation of the binding abilities of the heterodomain of a
multiHis cyclopeptide toward Cu(II) ions.
J. Pep. Sci.
2024, 30, e3568. DOI
125)
G. Saielli;
Molecular dynamics simulations of ionic liquid crystals.
in Comprehensive
Computational Chemistry A. Laaksonen, F. Mocci Eds., Elsevier
2024, 3, 723-761. DOI
124)
C. Tang, G. Saielli, Y. Wang;
Influence of anion species on liquid-liquid phase separation in [EMIm+][X-] benzene mixtures.
J. Phys. Chem. B
2023, 127, 10583–10591. DOI
123)
Z. Cheng, S. Li, E. Tocci, G. Saielli, A. Gugliuzza, Y. Wang;
Pathway for water transport through breathable nanocomposite membrane of PEBAX with ionic liquid [C12C1im]Cl.
Membranes
2023, 13, 749. DOI
122)
J. Yao, G. Saielli, F. Meng, Y. Wang;
Phase coexistence in [C22/C1MIm]+[NO3]- ionic-liquid mixture and first-order phase transitions from homogeneous liquid to smectic B by varying the cation ratio.
Phys. Chem. Chem. Phys.
2023, 25, 21595-21603. DOI
121)
G. Saielli;
Computational NMR spectroscopy of 205Tl.
J. Comput. Chem.
2023, 44, 2016-2029. DOI
120)
M. Boventi, V. Mazzilli, R. Simonutti, F. Castiglione, G. Saielli;
Exploring the structure of halomethanes with xenon: an NMR and MD investigation.
J. Mol. Liq.
2023, 382, 122011. DOI
119)
V. Mazzilli, K. Satoh, G. Saielli;
Phase behaviour of mixtures of charged soft disks and spheres.
Soft Matter
2023, 19, 3311-3324. DOI
118)
L. Fusaro, N. Tumanov, G. Saielli, R. Montis;
Insights into the self-assembly of fampridine hydrochloride: how the
choice of the solvent affects the crystallization of a simple salt.
Pure
Appl. Chem.
2023, 95, 1043-1057. DOI
117)
F. Lanero, B. M. Bresolin, A. Scettri, M. Nogarole, E. Schievano, S.
Mammi, G. Saielli, A. Famengo, A. Semenzato, G. Tafuro, P. Sgarbossa, R.
Bertani;
Activation of vegetable oils by reaction with maleic anhydride as a renewable
source in chemical processes: new experimental and computational NMR evidence.
Molecules
2022, 27, 8142. DOI
116)
V. Mazzilli, Y. Wang, G. Saielli;
Structuring effect of the alkyl domains on the polar network of ionic liquids mixtures: a Molecular Dynamics study.
Phys. Chem. Chem. Phys.
2022, 24, 18783-18792. DOI
115)
V. Mazzilli, K. Satoh, G. Saielli;
Mixtures of discotic and spherical soft particles: de-mixing, liquid crystal behaviour and relative solubility.
J. Mol. Liq.
2022, 347, 117973. DOI
114)
G. Saielli;
The effect of hydration on the stability of Ionic Liquid Crystals: MD simulations of [C14C1im]Cl and [C14C1im]Cl·H2O.
Phys. Chem. Chem. Phys.
2021, 23, 24386-24395. DOI
113)
G. Saielli, F. Castiglione, M. Mauri, R. Simonutti, A. Mele;
Xenon diffusion in ionic liquids with blurred nanodomain separation.
ChemPhysChem
2021, 22, 1880-1890. DOI
112)
N. Safari, F. Shirini, H. Tajik, G. Saielli;
NMR and DFT studies of the aggregation behavior of dicationic dialkylDABCO
bistriflimide salts in solution.
J. Mol. Liq.
2021, 326, 115313. DOI
111)
G. Saielli;
TD-DFT prediction of the intermolecular charge-transfer UV-Vis spectra of viologen salts in solution.
Appl. Sci.
2020, 10, 8108. DOI
110)
S. Li, N. Safari, G. Saielli, Y. Wang;
Liquid-liquid phase separation of viologen bistriflimide/benzene
mixtures: role of the dual ionic and organic nature of ionic liquids.
J. Phys. Chem. B
2020, 124, 7929-7937. DOI
109)
F. Castiglione, G. Saielli, M. Mauri, R. Simonutti, A. Mele;
Xenon dynamics in ionic liquids: a combined NMR and MD simulations study.
J. Phys. Chem. B
2020, 124, 6617–6627. DOI
108)
G. Saielli;
Computational NMR spectroscopy of ionic liquids: [C4C1im]Cl/water mixtures.
Molecules
2020, 25, 2085. DOI
107)
G. Saielli;
Comparison of the ionic liquid crystal phase of [C12C1im][BF4] and [C12C1im]Cl by atomistic MD simulations.
Crystals
2020, 10, 253. DOI
106)
W. Cao, B. Senthilkumar, V. Causin, V.P. Swamy, Y. Wang, G. Saielli;
Influence of the ion size on the stability of the smectic phase of ionic liquid crystals.
Soft Matter
2020, 16, 411-420. DOI
105)
G. Saielli;
One-bond 1J(15N-19F) spin-spin coupling constants of cationic fluorinating reagents: insights from DFT calculations.
Mag. Reson. Chem.
2020, 58, 548-558. DOI
104)
G. Saielli, K. Satoh;
A coarse-grained model of ionic liquid crystals: the effect of stoichiometry on
the stability of the ionic nematic phase.
Phys. Chem. Chem. Phys.
2019, 21,
20327-20337. DOI "Outstanding Article", free download until Jan 2020
103)
I. Pibiri, A. Beneduci, M. Carraro, V. Causin, G. Casella, G.
Chidichimo, G.A. Corrente, A. Pace, A. Riccobono, G. Saielli;
Mesomorphic and electrooptical properties of viologens based on non-symmetric
alkyl/polyfluoroalkyl functionalization and on oxadiazolyl-extended bent core.
J. Mater. Chem. C
2019, 7, 7974-7983. DOI
"Top 40 most popular articles 2019
102)
M. E. Di Pietro, T. Margola, G. Celebre, G. De Luca, G. Saielli;
A combined LX-NMR and molecular dynamics investigation of the bulk and local structure of ionic liquid crystals.
Soft Matter
2019, 15, 4486-4497. DOI
101)
M. Bortoli, M. Dalla Tiezza, C. Muraro, G. Saielli, L. Orian;
The 125Te chemical shift of diphenyl ditelluride: chasing conformers over a flat energy surface.
Molecules
2019, 24, 1250-18. DOI
100)
J. Ariai, G. Saielli;
“Through-Space” relativistic effects on NMR chemical shifts of pyridinium halide ionic liquids.
ChemPhysChem
2019, 20, 108-115. DOI
99)
P. Tähtinen, G. Guella, G. Saielli, C. Debitus, E. Hnawia, I. Mancini;
New sulfur-containing polyarsenicals from the new Caledonian sponge Echinochalina bargibanti.
Mar. Drugs
2018, 16, 382-14. DOI
98)
T. Margola, K. Satoh, G. Saielli;
Comparison of the mesomorphic behaviour of 1:1 and 1:2 mixtures of
charged Gay-Berne GB(4.4,20.0,1,1) and Lennard-Jones particles.
Crystals
2018, 8, 371-15. DOI
97)
S. Li, G. Saielli, Y. Wang;
Aggregation behavior of dihexadecylviologen bistriflimide ionic liquid
crystal in different solvents: influence of polarity and concentration.
Phys. Chem. Chem. Phys.
2018, 20, 22730-22738. DOI
96)
G. Saielli;
Computational spectroscopy of ionic liquids for bulk structure elucidation.
Adv. Theory Simul.
2018, 1,
1800084. DOI Frontispiece — Invited Progress Report
95)
S. Todisco, G. Saielli, V. Gallo, M. Latronico, A. Rizzuti, P. Mastrorilli;
31P and 195Pt solid-state NMR and DFT studies on platinum(I) and platinum(II) complexes.
Dalton Trans.
2018,
47,
8884-8891. DOI Cover
94)
V. P. Swamy, H. V. Thulasiram, F. Rastrelli, G. Saielli;
Ion pairing in 1-butyl-3-methylpyridinium halides ionic liquids studied
using NMR and DFT calculations.
Phys. Chem. Chem. Phys.
2018,
20, 11470-11480. DOI
93)
W. Cao, Y. Wang, G. Saielli;
Metastable state during melting and solid-solid phase
transition of [CnMim][NO3] (n =
4-12) ionic liquids by molecular dynamics simulation.
J. Phys. Chem. B
2018,
122,
229-239. DOI Selected
for the Virtual Issue
for CAS 70th Anniversary celebration
92)
G. Saielli, T. Margola, K. Satoh;
Tuning Coulombic interactions to stabilize nematic and smectic ionic
liquid crystal phases in mixtures of charged soft ellipsoids and
spheres.
Soft Matter
2017,
13, 5207-5213. DOI
91)
M.L. Perrotta, G. Saielli, G. Casella, F. Macedonio, L. Giorno, E. Drioli, A. Gugliuzza;
An ultrathin suspended hydrophobic porous membrane for high-efficiency water desalination.
Appl. Mater. Today
2017,
9, 1-9. DOI
90)
T. Margola, G. Saielli, K. Satoh;
MD simulations of mixtures of Gay-Berne and Lennard-Jones particles as models
of ionic liquid crystals.
Mol. Cryst. Liq. Cryst.
2017,
649, 50-58. DOI
89)
G. Saielli, Y. Wang;
Role of the electrostatic interactions in the stabilization of ionic
liquid crystals: insights from Coarse-Grained MD simulations of an
imidazolium model.
J. Phys. Chem. B
2016,
120, 9152-9160. DOI
88) P. E. Ramirez-Gonzalez,
G. Ren, G. Saielli, Y. Wang;
Effect of ion rigidity on physical properties of ionic liquids studied by molecular dynamics simulation.
J. Phys. Chem. B
2016,
120, 5678-5690. DOI
87) G. Casella, F. Ferrante, G. Saielli;
DFT calculation of NMR δ(113Cd) in cadmium complexes.
Polyhedron
2016,
117, 48-56. DOI
86) P. Mastrorilli,
V. Gallo, S. Todisco, M. Latronico, G. Saielli;
Uncovering intramolecular π-type hydrogen bond in solution by NMR and DFT.
Chem. Eur. J.
2016,
22, 7964-7969. DOI
85) G. Casella, V. Causin,
F. Rastrelli, G. Saielli;
Ionic liquid crystals based on viologen dimers: tuning the mesomorphism
by varying the conformational freedom of the ionic layer.
Liq. Cryst.
2016,
43, 1161-1173. DOI
84) D. Frezzato, G. Saielli;
Distribution and dynamic properties of xenon dissolved in the ionic smectic phase of [C16mim][NO3]: MD simulation and theoretical model.
J. Phys. Chem. B
2016,
120, 2578-2585. DOI Selected
for the Virtual Issue
on the International Year of the Periodic Table
83) G. Saielli;
Fully-atomistic simulations of the ionic liquid crystal
[C16mim][NO3]: orientational order parameters and voids
distribution.
J. Phys. Chem. B
2016,
120, 2569-2577. DOI
82) G. Casella, A. Bagno,
S. Komorovsky, M. Repisky, G. Saielli;
Four-component relativistic DFT calculations of 13C chemical shifts
of halogenated natural substances.
Chem. Eur. J.
2015,
21, 18834-18840. DOI
81) D. Frezzato, A. Bagno,
F. Castiglione, A. Mele, G. Saielli;
MD simulation of xenon in ionic liquids: disentangling the cationic and anionic
cage effects on the structural and dynamic properties.
J. Mol. Liq.
2015,
210B, 272-278. DOI
Audio Slides
80) G. Saielli, A. Bagno,
Y. Wang;
Insights on the isotropic-to-smectic A transition in ionic liquid crystals from
coarse-grained molecular dynamics simulations: the role of microphase segregation.
J. Phys. Chem. B
2015,
119, 3829-3836. DOI
79) A. Bagno, G. Saielli;
Addressing the stereochemistry of complex organic molecules by Density
Functional Theory-NMR.
WIREs Comput. Mol. Sci.
2015,
5, 228-240. DOI
78) Y. Shimizu, J. W. Blanchard, S. Pustelny, G. Saielli, A. Bagno, M. P. Ledbetter, D. Budker, A. Pines;
Zero-field nuclear magnetic resonance spectroscopy of viscous liquids.
J. Magn. Reson.
2015,
250, 1-6. DOI
77) G. Saielli, A. Bagno,
F. Castiglione, R. Simonutti, M. Mauri, A. Mele;
Understanding cage effects in imidazolium ionic liquids by 129Xe
NMR: MD simulations and relativistic DFT calculations.
J. Phys. Chem. B
2014,
118, 13963-13968. DOI
76) G. Saielli, R. Bini, A. Bagno;
Computational 19F NMR. 2. Organic
Compounds.
RSC Adv.
2014,
4, 41605-41611. DOI
75) G. Saielli;
Computational Modeling of Sensing Membranes and Supramolecular Interactions,
in: Gugliuzza, A. (Ed.):
Smart Membranes and Sensors: Synthesis, Characterization, and Applications.
Chapt. 4, pp. 107-144, 2014, Wiley-Scrivener ISBN: 978-1-118-42379-0.
74) G. Casella, V. Causin,
F. Rastrelli, G. Saielli;
Viologen-based ionic liquid crystals: induction of a smectic A phase by dimerisation.
Phys. Chem. Chem. Phys.
2014,
16, 5048-5051. DOI
73) G. Casella, A. Bagno,
G. Saielli;
Spectroscopic signatures of the carbon buckyonions C60@C180 and C60@C240: a dispersion-corrected DFT study.
Phys. Chem. Chem. Phys. 2013, 15, 18030-18038. DOI
72) R. Bonomi, G. Saielli,
P. Scrimin, F. Mancin;
An experimental and theoretical study of the mechanism of cleavage of an
RNA-model phosphate diester by mononuclear Zn(II) complexes.
Supramol. Chem. 2013, 25, 665-671. DOI
71) G. Saielli, G. A. Voth,
Y. Wang;
Diffusion mechanisms in smectic ionic liquid crystals: insights from coarse-grained MD simulations.
Soft Matter 2013, 9, 5716-5725. DOI
70) F. di Sarra, B. Fresch,
R. Bini, G. Saielli, A. Bagno;
Reactivity of auranofin with selenols and thiols: implications for the
anticancer activity of gold(I) compounds.
Eur. J. Inorg. Chem. 2013, 2718-2727. DOI
69) Y. Ji, R. Shi, Y. Wang, G. Saielli;
Effect of the chain length on the structure of ionic liquids: from spatial
heterogeneity to ionic liquid crystals.
J. Phys. Chem. B
2013, 117, 1104-1109. DOI
68) A. Bagno, G. Casella, F. Ferrante, G. Saielli;
A DFT study of the vicinal 3J(119Sn,13C)
and 3J(119Sn,1H) coupling constants in
trimethyl- and chlorodimethyl-stannyl propanoates.
J. Organomet. Chem.
2013, 724, 139-146. DOI
67) I. Pibiri, A. Pace, S. Buscemi, V. Causin, F. Rastrelli, G. Saielli;
Oxadiazolyl-pyridines and perfluoroalkyl-carboxylic acids as
building blocks for protic ionic liquids: crossing the thin line between
ionic and hydrogen bonded materials.
Phys. Chem. Chem. Phys.
2012, 14, 14306-14314. DOI
66) G. Saielli;
MD simulation of the mesomorphic behaviour of 1-hexadecyl-3-methylimidazolium
nitrate: assessment of the performance of a Coarse-Grained Force
Field.
Soft
Matter
2012, 8, 10279-10287. DOI
Hot Paper
65) A. Bagno, G. Saielli;
Understanding the extraordinary deshielding
of 129Xe
in a permetalated cryptophane by relativistic
DFT.
Chem. Eur. J.
2012, 18, 7341-7345. DOI, Highlight
on the SCM Website
64) M. Ledbetter, G. Saielli, A. Bagno, N. Tran, M. Romalis;
Observation of scalar nuclear spin-spin coupling in van der Waals molecules.
Proc. Natl. Ac. Sci. USA
2012, 109, 12393-12397. DOI, Highlight
on the SCM Website
63) M. Bonchio, M. Carraro, G. Casella, V. Causin, F. Rastrelli, G. Saielli;
Thermal behaviour and electrochemical properties of
bis(trifluoromethanesulfonyl)amide and dodecatungstosilicate viologen
dimers.
Phys. Chem. Chem. Phys. 2012,
14, 2710-2717. DOI
62) V. Causin, G. Saielli;
Ionic Liquid Crystals, in: Mohammad, A., Inamuddin (Eds.):
Green Solvents II. Properties and Applications of Ionic Liquids.
Chapt. 4, pp. 79-118, 2012, Springer, UK. DOI, ISBN/ISSN: 978-94-007-2890-5.
61) G. Saielli, R. Bini, A. Bagno;
Computational 19F NMR. 1. General Features .
Theor. Chem. Acc. 2012, 131, 1140-1151. DOI Erratum
60)
A. G. Petrovic, G. Vantomme, Y. L. Negrón-Abril, E. Lubian, G. Saielli,
I. Menegazzo, R. Cordero, G. Proni, K. Nakanishi, T. Carofiglio, N.
Berova;
Bulky melamine-based Zn-porphyrin tweezer as a CD probe of molecular chirality.
Chirality 2011,
23, 808-819. DOI
59) G. Casella, G. Saielli;
DFT study of the interaction free energy of π-π complexes of fullerenes with buckybowls and viologen dimers.
New
J. Chem. 2011,
35, 1453-1459. DOI; Personal Highlight on the NJC blog.
58) G. Saielli, K. C. Nicolaou, A. Ortiz, H. Zhang, A. Bagno;
Addressing the stereochemistry of complex organic molecules by DFT-NMR: vannusal B in retrospective.
J. Am. Chem. Soc. 2011,
133, 6072-6077. DOI
57) A. Bagno, G. Saielli;
Relativistic DFT calculations of the NMR properties and reactivity of transition metal methane σ–complexes: insights on C-H bond activation.
Phys. Chem. Chem. Phys. 2011,
13, 4285-4291. DOI
56) G. Saielli;
Differential solvation free energies of oxonium and ammonium ions: insights from quantum chemical calculations.
J. Phys. Chem. A 2010,
114, 7261-7265. DOI
55) G. Casella, F. Ferrante, G. Saielli;
A DFT study of the Karplus-type dependence of vicinal 3J(Sn-C-X-C), X=N,O,S, in organotin(IV) compounds: applications to conformationally flexible systems.
Org. Biomol. Chem. 2010,
8, 2711-2716. DOI; Inside Front Cover.
54) G. Saielli, A. Bagno;
Preferential solvation of glucose and talose in water/acetonitrile mixtures: a molecular dynamics simulation study.
Phys. Chem. Chem. Phys. 2010,
12, 2981-2988. DOI
53) T. Carofiglio, E. Lubian, I. Menegazzo, G. Saielli, A. Varotto;
Melamine bridged bis(porphyrin-ZnII) receptors: molecular recognition properties.
J. Org. Chem. 2009,
74, 9034-9043. DOI
52) V. Causin, G. Saielli;
Effect of asymmetric substitution on the mesomorphic behaviour of
low-melting viologen salts of bis(trifluoromethanesulfonyl)amide.
J. Mater. Chem. 2009,
19, 9153-9162. DOI; Front Cover.
51) R. Bonomi, G. Saielli, U. Tonellato, P. Scrimin, F. Mancin;
Insights on nucleases mechanism: the role of proximal ammonium group on phosphate esters cleavage.
J. Am. Chem. Soc. 2009,
131, 11278-11279. DOI
50) G. Casella, F. Ferrante, G Saielli;
Karplus-type dependence of vicinal 119Sn-13C and 119Sn-1H spin-spin couplings in organotin(IV) derivatives: a DFT study.
Eur. J. Org. Chem. 2009, 3526-3534. DOI
49) G. Saielli, A. Bagno;
Can two molecules have the same NMR spectrum? Hexacyclinol revisited.
Org. Lett. 2009,
11, 1409-1412. DOI; C&EN
blog. C&EN
blog again.
48) V. Causin, G. Saielli;
Effect of a structural modification of the bipyridinium core on the phase behaviour of viologen-based bistriflimide salts.
J. Mol. Liq. 2009,
145, 41-47. DOI
47) E. Marotta, F. Rastrelli, G. Saielli;
Aggregation behavior of octyl viologen di[bis(trifluoromethanesulfonyl)amide] in non-polar solvents.
J. Phys. Chem. B 2008,
112, 16566-16574. DOI
46) P. Tahtinen, G. Saielli, G. Guella, I. Mancini, A. Bagno;
Computational NMR spectroscopy of organoarsenicals and the natural polyarsenic compound Arsenicin A.
Chem. Eur. J. 2008,
14, 10445-10452. DOI
45) G. Saielli;
Ion-pairing of octyl viologen diiodide in low-polar solvents: an experimental and computational study.
J. Phys. Chem. A 2008,
112, 7987-7995. DOI
44) G. Casella, F. Ferrante, G. Saielli;
DFT calculation of 1J(119Sn,13C) and 2J(119Sn,1H) coupling constants in di- and tri-methyltin(IV) compounds.
Inorg. Chem. 2008,
47, 4796-4807. DOI
43) A. Bagno, W. Kantlehner, G. Saielli;
Formylation of activated arenes by phenyl formate. Implications for the mechanism of the Fries rearrangement of aryl formates.
J. Phys. Org. Chem. 2008,
21, 682-687. DOI
42) A. Bagno, F. Rastrelli, G. Saielli;
Prediction of NMR spectra of nucleotides by DFT calculations: cyclic Uridine monophosphate.
Magn. Reson. Chem. 2008,
46, 518-524. DOI
41) A. Bagno, G. Saielli;
Metal-mediated J-coupling in DNA base pairs: relativistic DFT predictions.
J. Am. Chem. Soc. 2007,
129, 11360-11361. DOI
40) A. Bagno, F. Rastrelli, G. Saielli;
Prediction of the 1H and 13C NMR spectra of α-D-glucose in water by DFT methods and MD simulations.
J. Org. Chem. 2007,
72, 7373-7381. DOI
39) A. Bagno, F. D'Amico, G. Saielli;
Computing the 1H
NMR spectrum of the bulk ionic liquid 1-ethyl-3-methylimidazolium
chloride from snapshots of Car-Parrinello molecular dynamics
simulations.
ChemPhysChem 2007, 8,
873-881. DOI
38) M. Livieri, F. Mancin, G. Saielli, J. Chin, U. Tonellato;
Mimicking enzymes: cooperation between organic functional groups and metal ions in the cleavage of phosphate diesters.
Chem. Eur. J. 2007,
13, 2246-2256. DOI
37) A. Bagno, G. Saielli;
Computational NMR spectroscopy: reversing the information flow.
Theor. Chem. Acc. 2007, 117,
603-619. DOI
36) A. Bagno, F. D'Amico, G. Saielli;
Computer simulation of diffusion coefficients of the room-temperature ionic liquid [bmim][BF4]: problems with classical simulation techniques.
J. Mol. Liq., 2007, 131-132,
17-32. DOI
35) A. Bagno, N. Bertazzi, G. Casella, L. Pellerito, G. Saielli, I. Sciacca;
Structure of D-ribonic acid dimethyltin(IV) in coordinating solvents: an experimental and DFT 119Sn NMR study.
J. Phys. Org. Chem. 2006, 19,
874-883. DOI
34) A. Bagno, W. Kantlehner, R. Kress, G. Saielli, E. Stoyanov;
Fries rearrangement of aryl formates: a mechanistic study by means of 1H, 2H and 11B NMR spectroscopy and DFT calculations.
J. Org. Chem. 2006, 71,
9331-9340. DOI
33) A. Bagno, F. D'Amico, G. Saielli;
Computing the NMR spectrum of a bulk ionic liquid phase by QM/MM methods.
J. Phys. Chem. B 2006, 110,
23004-23006. DOI
32) T. Carofiglio, R. Fornasier, C. Fregonese, A. Gambalunga, G. Saielli, U. Tonellato;
Turning optical chemosensors into optodes: a quantum chemical and experimental case-study.
Tetrahedron Lett. 2006,
47, 5709-5712. DOI
31) A. Bagno, F. Rastrelli, G. Saielli;
Toward the complete prediction of the 1H and 13C NMR spectra of complex organic molecules by DFT methods. Application to natural substances.
Chem. Eur. J. 2006,
12, 5514-5525. DOI
30) A. Bagno, G. Casella, G. Saielli;
Relativistic DFT calculation of 119Sn chemical shifts and coupling constants in tin compounds.
J. Chem. Theory
Comput. 2006,
2, 37-46. DOI
29) A. Bagno, F. Rastrelli, G. Saielli;
NMR techniques for the investigation of solvation phenomena and non-covalent interactions.
Prog. NMR Spectrosc. 2005,
47, 41-93. DOI
28) G. Saielli, G. Scorrano, A. Bagno, A. Wakisaka;
Solvation of tetraalkylammonium chlorides in acetonitrile-water
mixtures: mass spectrometry and molecular dynamics simulations.
ChemPhysChem 2005,
6, 1307-1315. DOI
27) A. Bagno, W. Kantlehner, R. Kress, G. Saielli;
Fries rearrangement of aryl formates promoted by BCl3. Evidence from 11B NMR spectra and DFT calculations.
Z. Naturforsch. B 2004,
59, 386-397. DOI
26) A. Bagno, G. Saielli;
Calculation of NMR parameters in van der Waals complexes involving organic systems and xenon.
J. Phys. Org. Chem. 2004,
17, 945-950. DOI
25) L. Orian, A. Bisello, S. Santi, A. Ceccon, G. Saielli;
103 Rh NMR chemical shifts in organometallic complexes: a combined experimental and Density Functional study.
Chem. Eur. J. 2004,
10, 4029-4040. DOI
24) F. Rastrelli, A. Bagno, G. Saielli, A. Wakisaka;
Preferential Solvation and Self-Association in Alcohol-Acetonitrile
Mixtures Observed through Mass-Spectrometric Analysis of Cluster:
Influence of Alkyl Chain Length.
J. Phys. Chem. B 2004,
108, 3479-3487. DOI
23) A. Bagno, F. Rastrelli, G. Saielli;
Predicting 13 C NMR Spectra by DFT Calculations.
J. Phys. Chem. A 2003,
107, 9964-9973. DOI
22) A. Bagno, G. Saielli;
DFT study of the NMR properties of xenon in covalent compounds and van der Waals complexes. Implications for the use of 129Xe as a molecular probe.
Chem. Eur. J. 2003,
9, 1486-1495. DOI
21) A. Bagno, G. Casella, G. Saielli, G. Scorrano;
Through-space spin-spin coupling in acetylenic systems. Ab-initio and DFT calculations.
Int. J. Mol. Sci. 2003,
4, 193-202. DOI
20) G.R. Luckhurst, G. Saielli;
A pairwise additive potential for the elastic interaction energy of a chiral nematic.
Mol. Cryst. Liq. Cryst. 2003,
395, 183-192. DOI
19) A. Bagno, G. Saielli, G. Scorrano;
Substituent effects on the through-space nuclear magnetic spin-spin coupling in van der Waals dimers.
ARKIVOC IV, 2002, 38-44. DOI
18) A. Bagno, G. Saielli, G. Scorrano;
Through-space spin-spin cupling in van der Waals dimers and CH/pi interacting systems.
An ab-initio and DFT study.
Chem. Eur. J. 2002,
8, 2047-2056. DOI; Cover.
17) G.R. Luckhurst, G. Saielli, T.J. Sluckin;
Shear-Induced Structural Changes of a Smectic-A Phase: A Computer Simulation Study.
Phys. Rev. E 2002,
65, 041717-12. DOI
16) T. Carofiglio, R. Fornasier, L. Jicsinszky, G. Saielli, U. Tonellato, R. Vetta;
Capillary Electrophoresis, ROESY NMR and Molecular Modelling Study of the Inclusion Complex β-Cyclodextrin - Lipoic Acid.
Eur. J. Org. Chem. 2002, 1191-1196. DOI
15) A. Bagno, G. Saielli, G. Scorrano;
DFT Calculations of Intermolecular Spin-Spin Coupling in van der Waals Dimers.
Angew. Chem. 2001,
113, 2600-2602; DOI Angew. Chem. Int. Ed., 2001,
40, 2532-2534. DOI
14) P.J. Le Masurier, G.R. Luckhurst, G. Saielli;
Monte Carlo lattice simulations of the elastic behaviour of nematic liquid crystals.
Liq. Cryst. 2001,
28, 769-778. DOI
13) G.R. Luckhurst, G. Saielli;
Computer simulation studies of anisotropic systems. XXXII. Field-induction of a smectic A phase in a Gay-Berne mesogen.
J. Chem. Phys. 2000,
112, 4342-4350. DOI
12) G. Saielli, A. Polimeno, P.L. Nordio, M.A. Bates, G.R. Luckhurst;
Cage effects in the orientational dynamics of a Gay-Berne mesogen.
Mol. Cryst. Liq. Cryst. 1999,
336, 47-59. DOI
11) P. Bartolini, M. Ricci, R. Righini, G. Saielli, A. Polimeno, P.L. Nordio;
Interpretation of transient Stokes shift experiments in liquid crystals.
Mol. Cryst. Liq. Cryst. 1999,
336, 33-45. DOI
10) D. Frezzato, G. Saielli, A. Polimeno, P.L. Nordio;
A stochastic cage model for the orientational dynamics of single molecules in nematic phases.
Int. J. Mod. Phys. C 1999,
10, 375-389. DOI
9) A. Polimeno, D. Frezzato, G. Saielli, G.J. Moro, P.L. Nordio;
Extended Smoluchowski models for interpreting relaxation phenomena in liquids.
Acta
Phys. Pol. B 1998,
29, 1749-1789. URL
8) A. Polimeno, G. Saielli, P.L. Nordio;
A diffusive model for interpreting solvation dynamics in isotropic and ordered liquid phases.
Chem. Phys. 1998,
235, 313-331. DOI
7) G. Saielli, A. Polimeno, P.L. Nordio, P. Bartolini, M. Ricci, R. Righini;
Solvation dynamics of Coumarin 503 in the liquid-crystal mixture ZLI 1167.
J. Chem. Soc. Faraday
Trans. 1998,
94, 121-128. DOI
6) G. Saielli, A. Polimeno, P.L. Nordio, P. Bartolini, M. Ricci, R. Righini;
Time resolved fluorescence of N,N-dimethylaminobenzonitrile in
glycerol triacetate: experimental results and model interpretation.
Chem. Phys. 1997,
223, 51-58. DOI
5) P.L. Nordio, A. Polimeno, G. Saielli;
Theoretical model of photoinduced intramolecular charge transfer processes.
J. Photochem. Photobiol. A:
Chemistry 1997,
105, 269-276. DOI
4) L. Feltre, A. Polimeno, G. Saielli, P.L. Nordio;
Simulated time-resolved fluorescence in ordered phases.
Mol. Cryst. Liq. Cryst., 1996,
290, 163-172. DOI
3) G. Saielli, D. Braun, A. Polimeno, P.L. Nordio;
Approximate description of Stokes shift in ICT fluorescence emission.
Chem. Phys. Lett. 1996,
257, 381-385. DOI
2) D. Braun, P.L. Nordio, A. Polimeno, G. Saielli;
Time-resolved fluorescence of intramolecular charge transfer systems: experimental results and theoretical predictions.
Chem. Phys. 1996,
208, 127-136. DOI
1) R. Torre, M. Ricci, G. Saielli, P. Bartolini, R. Righini;
Orientational dynamics in the isotropic phase of a nematic mixture:
subpicosecond time resolved optical Kerr effect experiments on ZLI 1167
liquid crystal.
Mol. Cryst. Liq. Cryst. 1995,
262, 391-402. DOI
PROCEEDINGS
/ BOOKS / EDITORIALS
3)
G. Saielli Ed.;
Ionic Liquid Crystals, 2019, MDPI Basel
DOI
ISBN 978-3-03921-086-2 (Pbk); ISBN 978-3-03921-087-9 (PDF)
2)
G. Saielli;
Special Issue Editorial: Ionic Liquid Crystals
Crystals
2019, 9, 274. DOI
1) R. Torre, M. Ricci, G. Saielli, P. Bartolini, R. Righini;
Dynamical properties of a locally ordered liquid studied by time resolved non-linear spectroscopy;
in: Laser Spectroscopy XII International
Conference,
M. Inguscio, M. Allegrini, A. Sasso Eds., (World Scientific Publishing,
Singapore,
1996). ISBN: 978-9810224479