Lista de obras - Célia Fonseca Guerra - Dominio Público Uruguay

A metal-mediated base pair that discriminates between the canonical pyrimidine nucleobases

artículo científico publicado en 2016

Adenine Tautomers: Relative Stabilities, Ionization Energies, and Mismatch with Cytosine

artículo científico publicado en 2006

Aggregation induced emission of a new naphthyridine-ethynyl-gold(i) complex as a potential tool for sensing guanosine nucleotides in aqueous media

artículo científico publicado en 2019

Alkali Metal Cation Affinities of Anionic Main Group-Element Hydrides Across the Periodic Table

artículo científico publicado en 2017

Alkali Metal Cation Affinities of Neutral Maingroup-Element Hydrides across the Periodic Table

scientific article published on 24 July 2019

Alkali Metal Cation versus Proton and Methyl Cation Affinities: Structure and Bonding Mechanism

artículo científico publicado en 2016

B-DNA Structure and Stability as Function of Nucleic Acid Composition: Dispersion-Corrected DFT Study of Dinucleoside Monophosphate Single and Double Strands

artículo científico publicado en 2013

B-DNA model systems in non-terran bio-solvents: implications for structure, stability and replication

artículo científico publicado en 2017

B-DNA structure and stability: the role of hydrogen bonding, π–π stacking interactions, twist-angle, and solvation

artículo científico publicado en 2014

Bis[N,N′-diisopropylbenzamidinato(−)]silicon(II): Lewis Acid/Base Reactions with Triorganylboranes

artículo científico publicado en 2014

Computational understanding and experimental characterization of twice-as-smart quadruplex ligands as chemical sensors of bacterial nucleotide second messengers

artículo científico publicado en 2016

Cooperativity in the Self-Assembly of the Guanine Nucleobase into Quartet and Ribbon Structures on Surfaces.

artículo científico publicado en 2016

Covalency in Highly Polar Bonds. Structure and Bonding of Methylalkalimetal Oligomers (CH3M)n(M = Li−Rb;n= 1, 4)

artículo científico publicado en 2006

Designing Self-Assembled Rosettes: Why Ammeline is a Superior Building Block to Melamine

scientific article published on 14 January 2019

Designing Self-Assembled Rosettes: Why Ammeline is a Superior Building Block to Melamine

scientific article published on 20 November 2018

Dihydrogen bonding: donor-acceptor bonding (AH...HX) versus the H2 molecule (A-H2-X).

artículo científico publicado en 2009

Direct detection of the mercury-nitrogen bond in the thymine-Hg(II)-thymine base-pair with (199)Hg NMR spectroscopy

artículo científico publicado en 2015

Distortion-Controlled Redshift of Organic Dye Molecules

artículo científico publicado en 2020

Effects of the protonation state in the interaction of an HIV-1 reverse transcriptase (RT) amino acid, Lys101, and a non nucleoside RT inhibitor, GW420867X.

artículo científico publicado en 2014

Efficient Copper-Catalyzed Multicomponent Synthesis of N-Acyl Amidines via Acyl Nitrenes

scientific article published on 10 September 2019

Enhanced π-Back-Donation as a Way to Higher Coordination Numbers in d10 [M(NHC)n ] Complexes: A DFT Study.

artículo científico publicado en 2016

Extension of a predictive substrate model for human cytochrome P4502D6

artículo científico publicado en 1997

Glucose-Nucleobase Pseudo Base Pairs: Biomolecular Interactions within DNA

artículo científico publicado en 2016

Glucose-nucleobase pairs within DNA: impact of hydrophobicity, alternative linking unit and DNA polymerase nucleotide insertion studies.

artículo científico publicado en 2018

Halogen Bonds in Ligand-Protein Systems: Molecular Orbital Theory for Drug Design

artículo científico publicado en 2020

How Mg2+ ions lower the SN2@P barrier in enzymatic triphosphate hydrolysis.

artículo científico publicado en 2018

How amino and nitro substituents direct electrophilic aromatic substitution in benzene: an explanation with Kohn-Sham molecular orbital theory and Voronoi deformation density analysis

artículo científico publicado en 2016

How the disulfide conformation determines the disulfide/thiol redox potential

artículo científico publicado en 2013

Hydrogen bonds of RNA are stronger than those of DNA, but NMR monitors only presence of methyl substituent in uracil/thymine.

artículo científico publicado en 2004

Hydrogen-Bond Strength of CC and GG Pairs Determined by Steric Repulsion: Electrostatics and Charge Transfer Overruled.

artículo científico publicado en 2017

Hypervalent Carbon Atom: “Freezing” the SN2 Transition State

scientific article published on 01 January 2009

Hypervalent silicon versus carbon: ball-in-a-box model.

artículo científico publicado en 2008

Impact of Conformational Effects on the Ring-Chain Equilibrium of Hydrogen-Bonded Dinucleosides

artículo científico publicado en 2018

Insights on selenium and tellurium diaryldichalcogenides: A benchmark DFT study

artículo científico publicado en 2016

Integrative Theory/Experiment-Driven Exploration of a Multicomponent Reaction towards Imidazoline-2-(thi)ones

Isohexide Dinitriles: A Versatile Family of Renewable Platform Chemicals.

artículo científico publicado en 2017

Mixed guanine, adenine base quartets: possible roles of protons and metal ions in their stabilization

artículo científico publicado en 2017

Modified Guanines as Constituents of Smart Ligands for Nucleic Acid Quadruplexes

artículo científico publicado en 2016

NMR H-Shielding Constants of Hydrogen-Bond Donor Reflect Manifestation of the Pauli Principle

scientific article published on 25 June 2018

Nanoswitches Based on DNA Base Pairs: Why Adenin–Thymine is Less Suitable than Guanine–Cytosine

artículo científico publicado en 2006

Nature of Intramolecular Resonance Assisted Hydrogen Bonding in Malonaldehyde and Its Saturated Analogue

artículo científico publicado en 2018

New Insight into the Nature of Bonding in the Dimers of Lappert’s Stannylene and Its Ge Analogs: A Quantum Mechanical Study

scientific article published on 17 March 2016

New light on an old debate: does the RCN-PtCl2 bond include any back-donation? RCN←PtCl2 backbonding vs. the IR νC[triple bond, length as m-dash]N blue-shift dichotomy in organonitriles-platinum(ii) complexes. A thorough density functional theory -

scientific article published on 09 August 2019

Oxidation of organic diselenides and ditellurides by H2O2 for bioinspired catalyst design

artículo científico publicado en 2018

Performance of TDDFT Vertical Excitation Energies of Core-Substituted Naphthalene Diimides

scientific article published on 06 March 2020

Pi-pi stacking tackled with density functional theory

artículo científico publicado en 2007

Predicting Multicomponent Adsorption Isotherms in Open-Metal Site Materials Using Force Field Calculations Based on Energy Decomposed Density Functional Theory

artículo científico publicado en 2016

Protonation of a biologically relevant Cu(II) μ-thiolate complex: ligand dissociation or formation of a protonated Cu(I) disulfide species?

artículo científico publicado en 2014

RNA versus DNA G-Quadruplex: The Origin of Increased Stability

Rare tautomers of 1-methyluracil and 1-methylthymine: tuning relative stabilities through coordination to PtII complexes.

artículo científico publicado en 2009

Rational design of near-infrared absorbing organic dyes: Controlling the HOMO-LUMO gap using quantitative molecular orbital theory

scientific article published on 01 December 2018

Rationalizing the Structural Variability of the Exocyclic Amino Groups in Nucleobases and Their Metal Complexes: Cytosine and Adenine

artículo científico publicado en 2014

Reactions of the donor-stabilized silylene bis[N,N'-diisopropyl-benzamidinato(-)]silicon(II) with Brønsted acids.

artículo científico publicado en 2014

Redox Interconversion between Cobalt(III) Thiolate and Cobalt(II) Disulfide Compounds

artículo científico publicado en 2018

Relevance of Orbital Interactions and Pauli Repulsion in the Metal-Metal Bond of Coinage Metals.

artículo científico publicado en 2018

Remote Communication in a DNA-Based Nanoswitch

artículo científico publicado en 2011

Secondary Electrostatic Interaction Model Revised: Prediction Comes Mainly from Measuring Charge Accumulation in Hydrogen-Bonded Monomers

scientific article published in 2019

Selectivity in DNA replication. Interplay of steric shape, hydrogen bonds, π-stacking and solvent effects

artículo científico publicado en 2011

Semicrystalline Polyesters Based on a Novel Renewable Building Block

artículo científico publicado en 2012

Silver(I)-mediated Hoogsteen-type base pairs.

artículo científico publicado en 2011

Six-coordinate Group 13 complexes: the role of d orbitals and electron-rich multi-center bonding.

artículo científico publicado en 2015

Source of Cooperativity in Halogen-Bonded Haloamine Tetramers

artículo científico publicado en 2016

Stabilisation of 2,6-Diarylpyridinium Cation by Through-Space Polar-π Interactions

artículo científico publicado en 2014

Stereodivergent SN2@P Reactions of Borane Oxazaphospholidines: Experimental and Theoretical Studies

artículo científico publicado en 2013

Steric effects on alkyl cation affinities of maingroup-element hydrides

artículo científico publicado en 2010

Structure and bonding of methyl alkali metal molecules

artículo científico publicado en 2006

Supramolecular Self-Sorting Networks Using Hydrogen-Bonded Motifs

artículo científico publicado en 2018

Supramolecular switches based on the guanine-cytosine (GC) Watson-Crick pair: effect of neutral and ionic substituents.

artículo científico publicado en 2006

Synthesis and structural characterisation of neutral pentacoordinate silicon(iv) complexes with a tridentate dianionic N,N,S chelate ligand

artículo científico publicado en 2012

Telomere structure and stability: covalency in hydrogen bonds, not resonance assistance, causes cooperativity in guanine quartets.

artículo científico publicado en 2011

The Nature of Hydrogen Bonds: A Delineation of the Role of Different Energy Components on Hydrogen Bond Strengths and Lengths

scientific article published on 19 July 2019

The Role of Aromaticity, Hybridization, Electrostatics, and Covalency in Resonance-Assisted Hydrogen Bonds of Adenine-Thymine (AT) Base Pairs and Their Mimics

artículo científico publicado en 2015

The donor-stabilized silylene bis[N,N'-diisopropylbenzamidinato(-)]silicon(II): synthesis, electronic structure, and reactivity.

artículo científico publicado en 2014

The evaluation of 5-amino- and 5-hydroxyuracil derivatives as potential quadruplex-forming agents

artículo científico publicado en 2017

The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A–T and A–U base pairs

The role of alkali metal cations in the stabilization of guanine quadruplexes: why K(+) is the best

artículo científico publicado en 2016

Thermodynamic aspects of aurophilic hydrogelators.

artículo científico publicado en 2015

Thermodynamics of the Cu(II) μ-thiolate and Cu(I) disulfide equilibrium: a combined experimental and theoretical study.

artículo científico publicado en 2014

Tuning the Binding Strength of Even and Uneven Hydrogen-Bonded Arrays with Remote Substituents

scientific article published on 15 October 2020

Understanding alkali metal cation affinities of multi-layer guanine quadruplex DNA

scientific article published on 21 September 2020

Understanding chemical reactivity using the activation strain model

artículo científico publicado en 2020

Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis

artículo científico publicado en 2003

Lista de obras de Célia Fonseca Guerra

A metal-mediated base pair that discriminates between the canonical pyrimidine nucleobases

Adenine Tautomers: Relative Stabilities, Ionization Energies, and Mismatch with Cytosine

Aggregation induced emission of a new naphthyridine-ethynyl-gold(i) complex as a potential tool for sensing guanosine nucleotides in aqueous media

Alkali Metal Cation Affinities of Anionic Main Group-Element Hydrides Across the Periodic Table

Alkali Metal Cation Affinities of Neutral Maingroup-Element Hydrides across the Periodic Table

Alkali Metal Cation versus Proton and Methyl Cation Affinities: Structure and Bonding Mechanism

B-DNA Structure and Stability as Function of Nucleic Acid Composition: Dispersion-Corrected DFT Study of Dinucleoside Monophosphate Single and Double Strands

B-DNA model systems in non-terran bio-solvents: implications for structure, stability and replication

B-DNA structure and stability: the role of hydrogen bonding, π–π stacking interactions, twist-angle, and solvation

Bis[N,N′-diisopropylbenzamidinato(−)]silicon(II): Lewis Acid/Base Reactions with Triorganylboranes

Computational understanding and experimental characterization of twice-as-smart quadruplex ligands as chemical sensors of bacterial nucleotide second messengers

Cooperativity in the Self-Assembly of the Guanine Nucleobase into Quartet and Ribbon Structures on Surfaces.

Covalency in Highly Polar Bonds. Structure and Bonding of Methylalkalimetal Oligomers (CH3M)n(M = Li−Rb;n= 1, 4)

Designing Self-Assembled Rosettes: Why Ammeline is a Superior Building Block to Melamine

Designing Self-Assembled Rosettes: Why Ammeline is a Superior Building Block to Melamine

Dihydrogen bonding: donor-acceptor bonding (AH...HX) versus the H2 molecule (A-H2-X).

Direct detection of the mercury-nitrogen bond in the thymine-Hg(II)-thymine base-pair with (199)Hg NMR spectroscopy

Distortion-Controlled Redshift of Organic Dye Molecules

Effects of the protonation state in the interaction of an HIV-1 reverse transcriptase (RT) amino acid, Lys101, and a non nucleoside RT inhibitor, GW420867X.

Efficient Copper-Catalyzed Multicomponent Synthesis of N-Acyl Amidines via Acyl Nitrenes

Enhanced π-Back-Donation as a Way to Higher Coordination Numbers in d10 [M(NHC)n ] Complexes: A DFT Study.

Extension of a predictive substrate model for human cytochrome P4502D6

Glucose-Nucleobase Pseudo Base Pairs: Biomolecular Interactions within DNA

Glucose-nucleobase pairs within DNA: impact of hydrophobicity, alternative linking unit and DNA polymerase nucleotide insertion studies.

Halogen Bonds in Ligand-Protein Systems: Molecular Orbital Theory for Drug Design

How Mg2+ ions lower the SN2@P barrier in enzymatic triphosphate hydrolysis.

How amino and nitro substituents direct electrophilic aromatic substitution in benzene: an explanation with Kohn-Sham molecular orbital theory and Voronoi deformation density analysis

How the disulfide conformation determines the disulfide/thiol redox potential

Hydrogen bonds of RNA are stronger than those of DNA, but NMR monitors only presence of methyl substituent in uracil/thymine.

Hydrogen-Bond Strength of CC and GG Pairs Determined by Steric Repulsion: Electrostatics and Charge Transfer Overruled.

Hypervalent Carbon Atom: “Freezing” the SN2 Transition State

Hypervalent silicon versus carbon: ball-in-a-box model.

Impact of Conformational Effects on the Ring-Chain Equilibrium of Hydrogen-Bonded Dinucleosides

Insights on selenium and tellurium diaryldichalcogenides: A benchmark DFT study

Integrative Theory/Experiment-Driven Exploration of a Multicomponent Reaction towards Imidazoline-2-(thi)ones

Isohexide Dinitriles: A Versatile Family of Renewable Platform Chemicals.

Mixed guanine, adenine base quartets: possible roles of protons and metal ions in their stabilization

Modified Guanines as Constituents of Smart Ligands for Nucleic Acid Quadruplexes

NMR H-Shielding Constants of Hydrogen-Bond Donor Reflect Manifestation of the Pauli Principle

Nanoswitches Based on DNA Base Pairs: Why Adenin–Thymine is Less Suitable than Guanine–Cytosine

Nature of Intramolecular Resonance Assisted Hydrogen Bonding in Malonaldehyde and Its Saturated Analogue

New Insight into the Nature of Bonding in the Dimers of Lappert’s Stannylene and Its Ge Analogs: A Quantum Mechanical Study

New light on an old debate: does the RCN-PtCl2 bond include any back-donation? RCN←PtCl2 backbonding vs. the IR νC[triple bond, length as m-dash]N blue-shift dichotomy in organonitriles-platinum(ii) complexes. A thorough density functional theory -

Oxidation of organic diselenides and ditellurides by H2O2 for bioinspired catalyst design

Performance of TDDFT Vertical Excitation Energies of Core-Substituted Naphthalene Diimides

Pi-pi stacking tackled with density functional theory

Predicting Multicomponent Adsorption Isotherms in Open-Metal Site Materials Using Force Field Calculations Based on Energy Decomposed Density Functional Theory

Protonation of a biologically relevant Cu(II) μ-thiolate complex: ligand dissociation or formation of a protonated Cu(I) disulfide species?

RNA versus DNA G-Quadruplex: The Origin of Increased Stability

Rare tautomers of 1-methyluracil and 1-methylthymine: tuning relative stabilities through coordination to PtII complexes.

Rational design of near-infrared absorbing organic dyes: Controlling the HOMO-LUMO gap using quantitative molecular orbital theory

Rationalizing the Structural Variability of the Exocyclic Amino Groups in Nucleobases and Their Metal Complexes: Cytosine and Adenine

Reactions of the donor-stabilized silylene bis[N,N'-diisopropyl-benzamidinato(-)]silicon(II) with Brønsted acids.

Redox Interconversion between Cobalt(III) Thiolate and Cobalt(II) Disulfide Compounds

Relevance of Orbital Interactions and Pauli Repulsion in the Metal-Metal Bond of Coinage Metals.

Remote Communication in a DNA-Based Nanoswitch

Secondary Electrostatic Interaction Model Revised: Prediction Comes Mainly from Measuring Charge Accumulation in Hydrogen-Bonded Monomers

Selectivity in DNA replication. Interplay of steric shape, hydrogen bonds, π-stacking and solvent effects

Semicrystalline Polyesters Based on a Novel Renewable Building Block

Silver(I)-mediated Hoogsteen-type base pairs.

Six-coordinate Group 13 complexes: the role of d orbitals and electron-rich multi-center bonding.

Source of Cooperativity in Halogen-Bonded Haloamine Tetramers

Stabilisation of 2,6-Diarylpyridinium Cation by Through-Space Polar-π Interactions

Stereodivergent SN2@P Reactions of Borane Oxazaphospholidines: Experimental and Theoretical Studies

Steric effects on alkyl cation affinities of maingroup-element hydrides

Structure and bonding of methyl alkali metal molecules

Supramolecular Self-Sorting Networks Using Hydrogen-Bonded Motifs

Supramolecular switches based on the guanine-cytosine (GC) Watson-Crick pair: effect of neutral and ionic substituents.

Synthesis and structural characterisation of neutral pentacoordinate silicon(iv) complexes with a tridentate dianionic N,N,S chelate ligand

Telomere structure and stability: covalency in hydrogen bonds, not resonance assistance, causes cooperativity in guanine quartets.

The Nature of Hydrogen Bonds: A Delineation of the Role of Different Energy Components on Hydrogen Bond Strengths and Lengths

The Role of Aromaticity, Hybridization, Electrostatics, and Covalency in Resonance-Assisted Hydrogen Bonds of Adenine-Thymine (AT) Base Pairs and Their Mimics

The donor-stabilized silylene bis[N,N'-diisopropylbenzamidinato(-)]silicon(II): synthesis, electronic structure, and reactivity.

The evaluation of 5-amino- and 5-hydroxyuracil derivatives as potential quadruplex-forming agents

The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A–T and A–U base pairs

The role of alkali metal cations in the stabilization of guanine quadruplexes: why K(+) is the best

Thermodynamic aspects of aurophilic hydrogelators.

Thermodynamics of the Cu(II) μ-thiolate and Cu(I) disulfide equilibrium: a combined experimental and theoretical study.

Tuning the Binding Strength of Even and Uneven Hydrogen-Bonded Arrays with Remote Substituents