Lista de obras - Leonardo Lo Presti - Dominio Público Uruguay

4-(1,2-diarylbut-1-en-1-yl)isobutyranilide derivatives as inhibitors of topoisomerase II.

artículo científico publicado en 2016

A Close Look at the Structure of the TiO2-APTES Interface in Hybrid Nanomaterials and Its Degradation Pathway: An Experimental and Theoretical Study

artículo científico publicado en 2017

A new monoclinic polymorph of 3-diethyl-amino-4-(4-meth-oxy-phen-yl)-1,1-dioxo-4H-1λ,2-thia-zete-4-carbonitrile

artículo científico publicado en 2010

A variable-temperature X-ray diffraction and theoretical study of conformational polymorphism in a complex organic molecule (DTC)

scholarly article in RSC Advances, vol. 8 no. 67, 2018

About the Nitrogen Location in Nanocrystalline N-Doped TiO2: Combined DFT and EXAFS Approach

Accurate experimental characterization of the labile N–Cl bond in N -chloro- N ′-( p -fluorophenyl)-benzamidine crystal at 17.5 K

Anharmonic Thermal Motion Modelling in the Experimental XRD Charge Density Determination of 1-Methyluracil at T = 23 K

Anharmonic motions versus dynamic disorder at the Mg ion from the charge densities in pyrope (MgAlSiO) crystals at 30 K: six of one, half a dozen of the other

Asymmetric Modular Synthesis of a Semirigid Dipeptide Mimetic by Cascade Cycloaddition/Ring Rearrangement and Borohydride Reduction

artículo científico publicado en 2014

Atomistic Explanation for Interlayer Charge Transfer in Metal-Semiconductor Nanocomposites: The Case of Silver and Anatase.

artículo científico publicado en 2017

Building Blocks of Crystal Engineering: A Large-Database Study of the Intermolecular Approach between C–H Donor Groups and O, N, Cl, or F Acceptors in Organic Crystals

article

Characterization of 2,4-Diamino-6-oxo-1,6-dihydropyrimidin-5-yl Ureido Based Inhibitors of Trypanosoma brucei FolD and Testing for Antiparasitic Activity

artículo científico publicado en 2015

Charge ordering transition in GdBaCo2O5: Evidence of reentrant behavior

article

Competing C═O···C═O, C–H···O, Cl···O, and Cl···Cl Interactions Governing the Structural Phase Transition of 2,6-Dichloro-p-benzoquinone at Tc = 122.6 K

Conformational polymorphism in a Schiff-base macrocyclic organic ligand: an experimental and theoretical study

artículo científico publicado en 2010

Crystal structure and structural phase transitions in the GdBaCo2O5.0cobaltite

scholarly article in Physical Review B, vol. 84 no. 10, September 2011

Crystallization and structural properties of a family of isotopological 3D-networks: the case of a 4,4′-bipy ligand–M2+ triflate system

Design and synthesis of constrained bicyclic molecules as candidate inhibitors of influenza A neuraminidase.

artículo científico publicado en 2018

Detection and kinetics of the single-crystal to single-crystal complete transformation of a thiiranium ion into thietanium ion.

artículo científico publicado en 2009

Developing new SrI2 and β-D-fructopyranose-based metal-organic frameworks with nonlinear optical properties

scientific article published on 21 March 2019

Development of rhodesain inhibitors with a 3-bromoisoxazoline warhead

artículo científico publicado en 2013

Effect of methoxy substituents on the structural and electronic properties of fluorinated cyclobutenes: a study of hexafluorocyclobutene and its vinyl methoxy derivatives by XRD and periodic DFT calculations

artículo científico publicado en 2009

Energetics of non-covalent interactions from electron and energy density distributions

Evading Pgp activity in drug-resistant cancer cells: a structural and functional study of antitubulin furan metotica compounds

artículo científico publicado en 2012

Experimental Charge Density Analysis and Electrostatic Properties of Crystalline 1,3-Bis(Dimethylamino)Squaraine and Its Dihydrate from Low Temperature (T = 18 and 20 K) XRD Data

Experimental and theoretical charge density distribution of the colossal magnetoresistive transition metal sulfide FeCr2S4

scientific article published on 01 January 2008

Exploring Chemistry Through the Source Function for the Electron and the Electron Spin Densities

Facts and Factors in the Formation and Stability of Binary Crystals

Highly diastereoselective entry into chiral spirooxindole-based 4-methyleneazetidines via formal [2+2] annulation reaction

artículo científico publicado en 2016

Impregnation versus Bulk Synthesis: How the Synthetic Route Affects the Photocatalytic Efficiency of Nb/Ta:N Codoped TiO2 Nanomaterials

scholarly article by Luca Rimoldi et al published 8 October 2015 in Journal of Physical Chemistry C

Insights on spin delocalization and spin polarization mechanisms in crystals of azido copper(II) dinuclear complexes through the electron spin density Source Function

artículo científico publicado en 2017

Insights on spin polarization through the spin density source function

artículo científico publicado en 2015

Intermolecular Recognition of the Antimalarial Drug Chloroquine: A Quantum Theory of Atoms in Molecules–Density Functional Theory Investigation of the Hydrated Dihydrogen Phosphate Salt from the 103 K X-ray Structure

Intramolecular Aminoazidation of Unactivated Terminal Alkenes by Palladium-Catalyzed Reactions with Hydrogen Peroxide as the Oxidant

artículo científico publicado en 2020

Isothiazoles. Part 13: Synthesis of sulfamic esters, [1,2]thiazete S,S-dioxides, benzo[e][1,2]thiazine S,S-dioxides or triazoles by reaction of isothiazole dioxides with sodium azide

Looking for structural phase transitions in the colossal magnetoresistive thiospinel FeCr2S4 by a multi-temperature single-crystal X-ray diffraction study

article published in 2005

Model peptides containing the 3-sulfanyl-norbornene amino acid, a conformationally constrained cysteine analogue effective inducer of 310-helix secondary structures

article

Multi-temperature Electron Density Studies

NCImilano: an electron-density-based code for the study of noncovalent interactions

Non-covalent interaction via the reduced density gradient: Independent atom model vs experimental multipolar electron densities

article

On the Interplay between CH···O and OH···O Interactions in Determining Crystal Packing and Molecular Conformation: An Experimental and Theoretical Charge Density Study of the Fungal Secondary Metabolite Austdiol (C12H12O5)

scientific article published on 01 March 2006

On the role of data quality in experimental charge-density studies

scholarly article by Riccardo Destro et al published 26 August 2004 in Acta Crystallographica Section A: Foundations and Advances

On the significance of weak hydrogen bonds in crystal packing: a large databank comparison of polymorphic structures

One step access to oxindole-based β-lactams through Ugi four-center three-component reaction

scholarly article in RSC Advances, vol. 8 no. 61, 2018

Probing an Allosteric Pocket of CDK2 with Small Molecules

artículo científico publicado en 2016

Progress in the Understanding of the Key Pharmacophoric Features of the Antimalarial Drug Dihydroartemisinin: An Experimental and Theoretical Charge Density Study

scientific article published on 25 January 2013

Progress in the understanding of drug-receptor interactions, Part 1: experimental charge-density study of an angiotensin II receptor antagonist (C30H30N6O3S) at T = 17 K.

artículo científico publicado en 2005

Rationalizing the Effect of Halogenation on the Molecular Structure of Simple Cyclobutene Derivatives by Topological Real-Space Analysis of Their Electron Density

article

Rationalizing the Lacking of Inversion Symmetry in a Noncentrosymmetric Polar Racemate: An Experimental and Theoretical Study

Regioselective Preparation of Functionalized Isoxazoline Derivatives as Key Intermediates for the Synthesis of Selective N-Methyl-d-aspartate Receptor Antagonists

Revealing Electron Delocalization through the Source Function

article by Emanuele Monza et al published 17 November 2011 in Journal of Physical Chemistry A

Revealing Non‐covalent Interactions in Molecular Crystals through Their Experimental Electron Densities ⬇️

artículo científico publicado el 4 de octubre de 2012

Role of Pr on the Semiconductor Properties of Nanotitania. An Experimental and First-Principles Investigation

Role of the Nitrogen Source in Determining Structure and Morphology of N-Doped Nanocrystalline TiO2

article

Second Generation Nitrogen Doped Titania Nanoparticles: A Comprehensive Electronic and Microstructural Picture

Sequential Multicomponent Strategy for the Diastereoselective Synthesis of Densely Functionalized Spirooxindole-Fused Thiazolidines.

artículo científico publicado en 2018

Single N–C Bond Becomes Shorter than a Formally Double N═C Bond in a Thiazete-1,1-dioxide Crystal: An Experimental and Theoretical Study of Strong Crystal Field Effects

Source Function applied to experimental densities reveals subtle electron-delocalization effects and appraises their transferability properties in crystals

artículo científico publicado en 2016

Spin Density Topology

artículo científico publicado en 2020

Spin density accuracy and distribution in azido Cu(II) complexes: A source function analysis

artículo científico publicado en 2018

Structure-Activity Relationships of Hexahydrocyclopenta[c]quinoline Derivatives as Allosteric Inhibitors of CDK2 and EGFR

scientific article published on 20 November 2018

Synthesis and biological evaluation of CTP synthetase inhibitors as potential agents for the treatment of African trypanosomiasis

artículo científico publicado en 2012

Synthesis of novel chiral Δ2-isoxazoline derivatives related to ABT-418 and estimation of their affinity at neuronal nicotinic acetylcholine receptor subtypes

artículo científico publicado en 2010

Synthesis of unusual isoxazoline containing β and γ-dipeptides as potential glutamate receptor ligands

The TACO Puzzle: A Phase-Transition Mystery Revisited

The fungal metabolite austdiol

artículo científico publicado en 2003

Theoretical Study of Chiral Carboxylic Acids. Structural and Energetic Aspects of Crystalline and Liquid States

article published in 2015

Two-component organic crystals without hydrogen bonding: structure and intermolecular interactions in bimolecular stacking

UV absorbing zwitterionic pyridinium-tetrazolate: exceptional transparency/optical nonlinearity trade-off

artículo científico publicado en 2010

Unraveling the Cooperative Mechanism of Visible-Light Absorption in Bulk N,Nb Codoped TiO2 Powders of Nanomaterials

scholarly article by Chiara Marchiori et al published 6 October 2014 in Journal of Physical Chemistry C

Using the Source Function descriptor to dampen the multipole model bias in charge density studies from X-ray structure factors refinements

article

Lista de obras de Leonardo Lo Presti

4-(1,2-diarylbut-1-en-1-yl)isobutyranilide derivatives as inhibitors of topoisomerase II.

A Close Look at the Structure of the TiO2-APTES Interface in Hybrid Nanomaterials and Its Degradation Pathway: An Experimental and Theoretical Study

A new monoclinic polymorph of 3-diethyl-amino-4-(4-meth-oxy-phen-yl)-1,1-dioxo-4H-1λ,2-thia-zete-4-carbonitrile

A variable-temperature X-ray diffraction and theoretical study of conformational polymorphism in a complex organic molecule (DTC)

About the Nitrogen Location in Nanocrystalline N-Doped TiO2: Combined DFT and EXAFS Approach

Accurate experimental characterization of the labile N–Cl bond in N -chloro- N ′-( p -fluorophenyl)-benzamidine crystal at 17.5 K

Anharmonic Thermal Motion Modelling in the Experimental XRD Charge Density Determination of 1-Methyluracil at T = 23 K

Anharmonic motions versus dynamic disorder at the Mg ion from the charge densities in pyrope (MgAlSiO) crystals at 30 K: six of one, half a dozen of the other

Asymmetric Modular Synthesis of a Semirigid Dipeptide Mimetic by Cascade Cycloaddition/Ring Rearrangement and Borohydride Reduction

Atomistic Explanation for Interlayer Charge Transfer in Metal-Semiconductor Nanocomposites: The Case of Silver and Anatase.

Building Blocks of Crystal Engineering: A Large-Database Study of the Intermolecular Approach between C–H Donor Groups and O, N, Cl, or F Acceptors in Organic Crystals

Characterization of 2,4-Diamino-6-oxo-1,6-dihydropyrimidin-5-yl Ureido Based Inhibitors of Trypanosoma brucei FolD and Testing for Antiparasitic Activity

Charge ordering transition in GdBaCo2O5: Evidence of reentrant behavior

Competing C═O···C═O, C–H···O, Cl···O, and Cl···Cl Interactions Governing the Structural Phase Transition of 2,6-Dichloro-p-benzoquinone at Tc = 122.6 K

Conformational polymorphism in a Schiff-base macrocyclic organic ligand: an experimental and theoretical study

Crystal structure and structural phase transitions in the GdBaCo2O5.0cobaltite

Crystallization and structural properties of a family of isotopological 3D-networks: the case of a 4,4′-bipy ligand–M2+ triflate system

Design and synthesis of constrained bicyclic molecules as candidate inhibitors of influenza A neuraminidase.

Detection and kinetics of the single-crystal to single-crystal complete transformation of a thiiranium ion into thietanium ion.

Developing new SrI2 and β-D-fructopyranose-based metal-organic frameworks with nonlinear optical properties

Development of rhodesain inhibitors with a 3-bromoisoxazoline warhead

Effect of methoxy substituents on the structural and electronic properties of fluorinated cyclobutenes: a study of hexafluorocyclobutene and its vinyl methoxy derivatives by XRD and periodic DFT calculations

Energetics of non-covalent interactions from electron and energy density distributions

Evading Pgp activity in drug-resistant cancer cells: a structural and functional study of antitubulin furan metotica compounds

Experimental Charge Density Analysis and Electrostatic Properties of Crystalline 1,3-Bis(Dimethylamino)Squaraine and Its Dihydrate from Low Temperature (T = 18 and 20 K) XRD Data

Experimental and theoretical charge density distribution of the colossal magnetoresistive transition metal sulfide FeCr2S4

Exploring Chemistry Through the Source Function for the Electron and the Electron Spin Densities

Facts and Factors in the Formation and Stability of Binary Crystals

Highly diastereoselective entry into chiral spirooxindole-based 4-methyleneazetidines via formal [2+2] annulation reaction

Impregnation versus Bulk Synthesis: How the Synthetic Route Affects the Photocatalytic Efficiency of Nb/Ta:N Codoped TiO2 Nanomaterials

Insights on spin delocalization and spin polarization mechanisms in crystals of azido copper(II) dinuclear complexes through the electron spin density Source Function

Insights on spin polarization through the spin density source function

Intermolecular Recognition of the Antimalarial Drug Chloroquine: A Quantum Theory of Atoms in Molecules–Density Functional Theory Investigation of the Hydrated Dihydrogen Phosphate Salt from the 103 K X-ray Structure

Intramolecular Aminoazidation of Unactivated Terminal Alkenes by Palladium-Catalyzed Reactions with Hydrogen Peroxide as the Oxidant

Isothiazoles. Part 13: Synthesis of sulfamic esters, [1,2]thiazete S,S-dioxides, benzo[e][1,2]thiazine S,S-dioxides or triazoles by reaction of isothiazole dioxides with sodium azide

Looking for structural phase transitions in the colossal magnetoresistive thiospinel FeCr2S4 by a multi-temperature single-crystal X-ray diffraction study

Model peptides containing the 3-sulfanyl-norbornene amino acid, a conformationally constrained cysteine analogue effective inducer of 310-helix secondary structures

Multi-temperature Electron Density Studies

NCImilano: an electron-density-based code for the study of noncovalent interactions

Non-covalent interaction via the reduced density gradient: Independent atom model vs experimental multipolar electron densities

On the Interplay between CH···O and OH···O Interactions in Determining Crystal Packing and Molecular Conformation: An Experimental and Theoretical Charge Density Study of the Fungal Secondary Metabolite Austdiol (C12H12O5)

On the role of data quality in experimental charge-density studies

On the significance of weak hydrogen bonds in crystal packing: a large databank comparison of polymorphic structures

One step access to oxindole-based β-lactams through Ugi four-center three-component reaction

Probing an Allosteric Pocket of CDK2 with Small Molecules

Progress in the Understanding of the Key Pharmacophoric Features of the Antimalarial Drug Dihydroartemisinin: An Experimental and Theoretical Charge Density Study

Progress in the understanding of drug-receptor interactions, Part 1: experimental charge-density study of an angiotensin II receptor antagonist (C30H30N6O3S) at T = 17 K.

Rationalizing the Effect of Halogenation on the Molecular Structure of Simple Cyclobutene Derivatives by Topological Real-Space Analysis of Their Electron Density

Rationalizing the Lacking of Inversion Symmetry in a Noncentrosymmetric Polar Racemate: An Experimental and Theoretical Study

Regioselective Preparation of Functionalized Isoxazoline Derivatives as Key Intermediates for the Synthesis of Selective N-Methyl-d-aspartate Receptor Antagonists

Revealing Electron Delocalization through the Source Function

Revealing Non‐covalent Interactions in Molecular Crystals through Their Experimental Electron Densities ⬇️

Role of Pr on the Semiconductor Properties of Nanotitania. An Experimental and First-Principles Investigation

Role of the Nitrogen Source in Determining Structure and Morphology of N-Doped Nanocrystalline TiO2

Second Generation Nitrogen Doped Titania Nanoparticles: A Comprehensive Electronic and Microstructural Picture

Sequential Multicomponent Strategy for the Diastereoselective Synthesis of Densely Functionalized Spirooxindole-Fused Thiazolidines.

Single N–C Bond Becomes Shorter than a Formally Double N═C Bond in a Thiazete-1,1-dioxide Crystal: An Experimental and Theoretical Study of Strong Crystal Field Effects

Source Function applied to experimental densities reveals subtle electron-delocalization effects and appraises their transferability properties in crystals

Spin Density Topology

Spin density accuracy and distribution in azido Cu(II) complexes: A source function analysis

Structure-Activity Relationships of Hexahydrocyclopenta[c]quinoline Derivatives as Allosteric Inhibitors of CDK2 and EGFR

Synthesis and biological evaluation of CTP synthetase inhibitors as potential agents for the treatment of African trypanosomiasis

Synthesis of novel chiral Δ2-isoxazoline derivatives related to ABT-418 and estimation of their affinity at neuronal nicotinic acetylcholine receptor subtypes

Synthesis of unusual isoxazoline containing β and γ-dipeptides as potential glutamate receptor ligands

The TACO Puzzle: A Phase-Transition Mystery Revisited

The fungal metabolite austdiol

Theoretical Study of Chiral Carboxylic Acids. Structural and Energetic Aspects of Crystalline and Liquid States

Two-component organic crystals without hydrogen bonding: structure and intermolecular interactions in bimolecular stacking

UV absorbing zwitterionic pyridinium-tetrazolate: exceptional transparency/optical nonlinearity trade-off

Unraveling the Cooperative Mechanism of Visible-Light Absorption in Bulk N,Nb Codoped TiO2 Powders of Nanomaterials

Using the Source Function descriptor to dampen the multipole model bias in charge density studies from X-ray structure factors refinements