Bagno, Alessandro.: search on Z-Library

The world's largest scientific articles store. 70,000,000+ articles for free.

Don't use scam websites

1

Complete Prediction of the 1H NMR Spectrum of Organic Molecules by DFT Calculations of Chemical Shifts and Spin–Spin Coupling Constants

Alessandro Bagno

Journal:

Chemistry - A European Journal

Year:

2001

Language:

english

File:

PDF, 161 KB

english, 2001

2

Toward the Complete Prediction of the 1H and 13C NMR Spectra of Complex Organic Molecules by DFT Methods: Application to Natural Substances

Alessandro Bagno, Federico Rastrelli, Giacomo Saielli

Journal:

Chemistry - A European Journal

Year:

2006

Language:

english

File:

PDF, 295 KB

english, 2006

3

Predicting the UV spectrum of polyoxometalates by TD-DFT

Davide Ravelli, Daniele Dondi, Maurizio Fagnoni, Angelo Albini, Alessandro Bagno

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 406 KB

english, 2011

4

Thermo-induced lipid oxidation of a culinary oil: The effect of materials used in common food processing on the evolution of oxidised species

Adriano Silvagni, Lorenzo Franco, Alessandro Bagno, Federico Rastrelli

Journal:

Year:

2012

Language:

english

File:

PDF, 542 KB

english, 2012

5

Thermoinduced Lipid Oxidation of a Culinary Oil: A Kinetic Study of the Oxidation Products by Magnetic Resonance Spectroscopies

Silvagni, Adriano, Franco, Lorenzo, Bagno, Alessandro, Rastrelli, Federico

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 760 KB

english, 2010

6

Microwave-Assisted Rapid Incorporation of Ruthenium into Lacunary Keggin-Type Polyoxotungstates: One-Step Synthesis, 99Ru, 183W NMR Characterization and Catalytic Activity of [PW11O39RuII(DMSO)]5–

Alessandro Bagno, Marcella Bonchio, Andrea Sartorel, Gianfranco Scorrano

Journal:

European Journal of Inorganic Chemistry

Year:

2000

Language:

english

File:

PDF, 233 KB

english, 2000

7

Deprotonation of Amides and Polyfunctional Imides Probed by Heteronuclear NMR and Quantum Chemical Calculations

Alessandro Bagno, Clara Comuzzi

Journal:

European Journal of Organic Chemistry

Year:

1999

Language:

english

File:

PDF, 167 KB

english, 1999

8

Steric Effects on the Proton-Transfer Equilibria of Ketones, Sulfoxides, and Phenols

Alessandro Bagno, Renato L. Boso, Nicola Ferrari, Gianfranco Scorrano

Journal:

European Journal of Organic Chemistry

Year:

1999

Language:

english

File:

PDF, 357 KB

english, 1999

9

Solvent Effect on the Protonation of Acetylene and Ethylene – Continuum Solvent Quantum Chemical Calculations

Alessandro Bagno, Giorgio Modena

Journal:

European Journal of Organic Chemistry

Year:

1999

Language:

english

File:

PDF, 234 KB

english, 1999

10

Investigation of Cation−Anion Interactions in 2-Propanol Solutions of Sodium Alkoxides and Thiolates by 23Na-NMR Spectroscopy

Alessandro Bagno, Stefano Montanari, Cristina Paradisi, Gianfranco Scorrano

Journal:

European Journal of Organic Chemistry

Year:

2000

Language:

english

File:

PDF, 250 KB

english, 2000

11

Site of Protonation of Carboxylic and Non-Carboxylic Amides in the Gas Phase and in Water

Alessandro Bagno, Bogdan Bujnicki, Sylvie Bertrand, Clara Comuzzi, Fabrizio Dorigo, Pierre Janvier, Gianfranco Scorrano

Journal:

Chemistry - A European Journal

Year:

1999

Language:

english

File:

PDF, 216 KB

english, 1999

12

Preferential Solvation of Organic Species in Binary Solvent Mixtures Probed by Intermolecular 1H NOESY NMR Spectroscopy

Alessandro Bagno, Marco Campulla, Matteo Pirana, Gianfranco Scorrano, Stefano Stiz

Journal:

Chemistry - A European Journal

Year:

1999

Language:

english

File:

PDF, 174 KB

english, 1999

13

DFT Calculations of 99Ru Chemical Shifts with All-Electron and Effective Core Potential Basis Sets

Alessandro Bagno, Marcella Bonchio

Journal:

European Journal of Inorganic Chemistry

Year:

2002

Language:

english

File:

PDF, 158 KB

english, 2002

14

New Formylating Agents − Preparative Procedures and Mechanistic Investigations

Alessandro Bagno, Willi Kantlehner, Oliver Scherr, Jens Vetter, Georg Ziegler

Journal:

European Journal of Organic Chemistry

Year:

2001

Language:

english

File:

PDF, 309 KB

english, 2001

15

Acyl group vs nitrogen protonation of carboxylic and non-carboxylic amides in the gas phase and water

Alessandro Bagno

Journal:

Journal of Physical Organic Chemistry

Year:

2000

Language:

english

File:

PDF, 73 KB

english, 2000

16

DFT Calculation of Intermolecular Nuclear Spin–Spin Coupling in van der Waals Dimers

Alessandro Bagno, Giacomo Saielli, Gianfranco Scorrano

Journal:

Angewandte Chemie

Year:

2001

Language:

english

File:

PDF, 76 KB

english, 2001

17

Quantum Chemical Modeling of Through-Hydrogen Bond Spin-Spin Coupling in Amides and Ubiquitin

Alessandro Bagno

Journal:

Chemistry - A European Journal

Year:

2000

Language:

english

File:

PDF, 215 KB

english, 2000

18

Detecting Hydrogen Bonding by NMR Relaxation of the Acceptor Nuclei

Alessandro Bagno, Sébastien Gerard, Jan Kevelam, Enzo Menna, Gianfranco Scorrano

Journal:

Chemistry - A European Journal

Year:

2000

Language:

english

File:

PDF, 173 KB

english, 2000

19

[60]Fullerene as a Substituent

Alessandro Bagno, Sofia Claeson, Michele Maggini, Maria Luisa Martini, Maurizio Prato, Gianfranco Scorrano

Journal:

Chemistry - A European Journal

Year:

2002

Language:

english

File:

PDF, 412 KB

english, 2002

20

Through-Space Spin–Spin Coupling in van der Waals Dimers and CH/π Interacting Systems. An Ab Initio and DFT Study

Alessandro Bagno, Giacomo Saielli, Gianfranco Scorrano

Journal:

Chemistry - A European Journal

Year:

2002

Language:

english

File:

PDF, 176 KB

english, 2002

21

Cover Picture: Chem. Eur. J. 9/2002

Alessandro Bagno, Giacomo Saielli, Gianfranco Scorrano

Journal:

Chemistry - A European Journal

Year:

2002

File:

PDF, 20 KB

2002

22

DFT Calculation of Intermolecular Nuclear Spin–Spin Coupling in van der Waals Dimers

Alessandro Bagno, Giacomo Saielli, Gianfranco Scorrano

Journal:

Angewandte Chemie International Edition

Year:

2001

Language:

english

File:

PDF, 75 KB

english, 2001

23

Photooxidation in Water by New Hybrid Molecular Photocatalysts Integrating an Organic Sensitizer with a Polyoxometalate Core

Marcella Bonchio, Mauro Carraro, Gianfranco Scorrano, Alessandro Bagno

Journal:

Advanced Synthesis & Catalysis

Year:

2004

Language:

english

File:

PDF, 139 KB

english, 2004

24

Vicinal Tungsten–Tungsten Coupling Constants in Polyoxotungstates: DFT Calculations Challenge an Empirical Rule

Alessandro Bagno, Marcella Bonchio

Journal:

Angewandte Chemie

Year:

2005

Language:

english

File:

PDF, 137 KB

english, 2005

25

Asymmetric Tetraprotonation of γ-[(SiO4)W10O32]8− Triggers a Catalytic Epoxidation Reaction: Perspectives in the Assignment of the Active Catalyst

Andrea Sartorel, Mauro Carraro, Alessandro Bagno, Gianfranco Scorrano, Marcella Bonchio

Journal:

Angewandte Chemie

Year:

2007

Language:

english

File:

PDF, 245 KB

english, 2007

26

NMR Spectra of Terminal Oxo Gold and Platinum Complexes: Relativistic DFT Predictions

Alessandro Bagno, Riccardo Bini

Journal:

Angewandte Chemie

Year:

2010

Language:

english

File:

PDF, 642 KB

english, 2010

27

Vicinal Tungsten–Tungsten Coupling Constants in Polyoxotungstates: DFT Calculations Challenge an Empirical Rule

Alessandro Bagno, Marcella Bonchio

Journal:

Angewandte Chemie International Edition

Year:

2005

Language:

english

File:

PDF, 138 KB

english, 2005

28

Asymmetric Tetraprotonation of γ-[(SiO4)W10O32]8− Triggers a Catalytic Epoxidation Reaction: Perspectives in the Assignment of the Active Catalyst

Andrea Sartorel, Mauro Carraro, Alessandro Bagno, Gianfranco Scorrano, Marcella Bonchio

Journal:

Angewandte Chemie International Edition

Year:

2007

Language:

english

File:

PDF, 246 KB

english, 2007

29

NMR Spectra of Terminal Oxo Gold and Platinum Complexes: Relativistic DFT Predictions

Alessandro Bagno, Riccardo Bini

Journal:

Angewandte Chemie International Edition

Year:

2010

Language:

english

File:

PDF, 642 KB

english, 2010

30

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

Alessandro Bagno, Giacomo Saielli

Journal:

Chemistry - A European Journal

Year:

2003

Language:

english

File:

PDF, 182 KB

english, 2003

31

Computational Modeling of Polyoxotungstates by Relativistic DFT Calculations of 183W NMR Chemical Shifts

Alessandro Bagno, Marcella Bonchio, Jochen Autschbach

Journal:

Chemistry - A European Journal

Year:

2006

Language:

english

File:

PDF, 672 KB

english, 2006

32

Computational NMR Spectroscopy of Organoarsenicals and the Natural Polyarsenic Compound Arsenicin A

Petri Tähtinen, Giacomo Saielli, Graziano Guella, Ines Mancini, Alessandro Bagno

Journal:

Chemistry - A European Journal

Year:

2008

Language:

english

File:

PDF, 248 KB

english, 2008

33

Predicting the NMR Spectra of Paramagnetic Molecules by DFT: Application to Organic Free Radicals and Transition-Metal Complexes

Federico Rastrelli, Alessandro Bagno

Journal:

Chemistry - A European Journal

Year:

2009

Language:

english

File:

PDF, 1.00 MB

english, 2009

34

ChemInform Abstract: Steric Effects on the Proton-Transfer Equilibria of Ketones, Sulfoxides, and Phenols.

Alessandro Bagno, Renato L. Boso, Nicola Ferrari, Gianfranco Scorrano

Journal:

Year:

1999

File:

PDF, 23 KB

1999

35

ChemInform Abstract: Selectivity in Proton Transfer, Hydrogen Bonding, and Solvation

Alessandro Bagno, Gianfranco Scorrano

Journal:

Year:

2000

File:

PDF, 24 KB

2000

36

ChemInform Abstract: Acyl Group versus Nitrogen Protonation of Carboxylic and Non-Carboxylic Amides in the Gas Phase and Water

Alessandro Bagno

Journal:

Year:

2001

File:

PDF, 25 KB

2001

37

ChemInform Abstract: New Formylating Agents — Preparative Procedures and Mechanistic Investigations.

Alessandro Bagno, Willi Kantlehner, Oliver Scherr, Jens Vetter, Georg Ziegler

Journal:

Year:

2002

File:

PDF, 29 KB

2002

38

Calculation of NMR Parameters in Van Der Waals Complexes Involving Organic Systems and Xenon

Alessandro Bagno, Giacomo Saielli

Journal:

Year:

2005

File:

PDF, 8 KB

2005

39

Vicinal Tungsten—Tungsten Coupling Constants in Polyoxotungstates: DFT Calculations Challenge an Empirical Rule.

Alessandro Bagno, Marcella Bonchio

Journal:

Year:

2005

File:

PDF, 8 KB

2005

40

ChemInform Abstract: Predicting NMR Spectra by DFT Calculations as a Tool for Structure Determination

Alessandro Bagno

Journal:

Year:

2009

File:

PDF, 15 KB

2009

41

Relativistic DFT Calculations of Polyoxotungstate 183W NMR Spectra: Insight into their Solution Structure

Alessandro Bagno, Marcella Bonchio, Andrea Sartorel, Gianfranco Scorrano

Journal:

Year:

2003

Language:

english

File:

PDF, 86 KB

english, 2003

42

Solvation of Tetraalkylammonium Chlorides in Acetonitrile–Water Mixtures: Mass Spectrometry and Molecular Dynamics Simulations

Giacomo Saielli, Gianfranco Scorrano, Alessandro Bagno, Akihiro Wakisaka

Journal:

Year:

2005

Language:

english

File:

PDF, 372 KB

english, 2005

43

Computing the 1H NMR Spectrum of a Bulk Ionic Liquid from Snapshots of Car–Parrinello Molecular Dynamics Simulations

Alessandro Bagno, Fabio D'Amico, Giacomo Saielli

Journal:

Year:

2007

Language:

english

File:

PDF, 205 KB

english, 2007

44

Conformational Analysis of Saturated trans-Fused 1,3,2-Benzoxazaphosphinine 2-Oxides − DFT Calculation of NMR J(P,H) Coupling Constants

Petri Tähtinen, Alessandro Bagno, Andreas Koch, Kalevi Pihlaja

Journal:

European Journal of Organic Chemistry

Year:

2004

Language:

english

File:

PDF, 189 KB

english, 2004

45

A pulse sequence for T1 measurement by inversion–recovery in the presence of acoustic ringing

Alessandro Bagno

Journal:

Magnetic Resonance in Chemistry

Year:

1992

Language:

english

File:

PDF, 392 KB

english, 1992

46

Relativistic DFT calculation of 99Ru NMR parameters: chemical shifts and spin–spin coupling constants

Alessandro Bagno, Marcella Bonchio

Journal:

Magnetic Resonance in Chemistry

Year:

2004

Language:

english

File:

PDF, 154 KB

english, 2004

47

Predicting the NMR spectra of nucleotides by DFT calculations: cyclic uridine monophosphate

Alessandro Bagno, Federico Rastrelli, Giacomo Saielli

Journal:

Magnetic Resonance in Chemistry

Year:

2008

Language:

english

File:

PDF, 382 KB

english, 2008

48

NMR quantification of trace components in complex matrices by band-selective excitation with adiabatic pulses

Federico Rastrelli, Elisabetta Schievano, Alessandro Bagno, Stefano Mammi

Journal:

Magnetic Resonance in Chemistry

Year:

2009

Language:

english

File:

PDF, 267 KB

english, 2009

49

Predicting the 1H and 13C NMR spectra of paramagnetic Ru(III) complexes by DFT

Federico Rastrelli, Alessandro Bagno

Journal:

Magnetic Resonance in Chemistry

Year:

2010

Language:

english

File:

PDF, 339 KB

english, 2010

50

NMR properties (chemical shift and relaxation rate) of acceptor and hydrogen bridge nuclei in hydrogen-bonded complexes

Alessandro Bagno, Enzo Menna, Gianfranco Scorrano, Simonetta Zerbinati

Journal:

Magnetic Resonance in Chemistry

Year:

2001

Language:

english

File:

PDF, 150 KB

english, 2001