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List of works by Célia Fonseca Guerra

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

scientific article published on 12 October 2016

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

scientific article published in March 2006

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

scientific article published on 03 December 2019

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

scientific article published on 5 August 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

scientific article published on 22 February 2016

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

scientific article published on 16 August 2013

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

scientific article published in 2017

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

scientific article published on 01 July 2014

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

scientific article published on 11 August 2014

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

scientific article

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

scientific article published on 29 November 2016

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

scientific article published on 01 July 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).

scientific article published in June 2009

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

scientific article published on 01 May 2015

Distortion-Controlled Redshift of Organic Dye Molecules

scientific article published on 30 January 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.

scientific article published on 26 June 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.

scientific article published on 25 October 2016

Extension of a predictive substrate model for human cytochrome P4502D6

scientific article published on 01 April 1997

Glucose-Nucleobase Pseudo Base Pairs: Biomolecular Interactions within DNA

scientific article

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

scientific article

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

scientific article published on 13 February 2020

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

scientific article

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

scientific article published on 01 April 2016

How the disulfide conformation determines the disulfide/thiol redox potential

scientific article published on 21 November 2013

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

scientific article published in December 2004

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

scientific article

Hypervalent Carbon Atom: “Freezing” the SN2 Transition State

scientific article published on 01 January 2009

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

scientific article published in January 2008

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

scientific article published on 02 July 2018

Insights on selenium and tellurium diaryldichalcogenides: A benchmark DFT study

scientific article published on 19 April 2016

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

Isohexide Dinitriles: A Versatile Family of Renewable Platform Chemicals.

scientific article published on 7 June 2017

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

scientific article

Modified Guanines as Constituents of Smart Ligands for Nucleic Acid Quadruplexes

scientific article published on 7 July 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

scientific article published on 11 September 2006

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

scientific article published on 22 January 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

scientific article published on 01 August 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

scientific article

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

scientific article published on 2 November 2016

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

scientific article published on 22 October 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.

scientific article

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

scientific article published on 7 July 2014

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

scientific article

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

scientific article published on 19 July 2018

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

scientific article published on 12 February 2018

Remote Communication in a DNA-Based Nanoswitch

scientific article published on 5 July 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

scientific article published on 25 May 2011

Semicrystalline Polyesters Based on a Novel Renewable Building Block

scientific article published on 15 June 2012

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

scientific article published on 31 July 2011

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

scientific article published on 12 August 2015

Source of Cooperativity in Halogen-Bonded Haloamine Tetramers

scientific article published on 6 January 2016

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

scientific article published on 15 April 2014

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

scientific article published on 7 March 2013

Steric effects on alkyl cation affinities of maingroup-element hydrides

scientific article published on 29 September 2010

Structure and bonding of methyl alkali metal molecules

scientific article published on 13 January 2006

Supramolecular Self-Sorting Networks Using Hydrogen-Bonded Motifs

scientific article

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

scientific article published in April 2006

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

scientific article published in 2012

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

scientific article published on 13 October 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

scientific article published on 9 March 2015

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

scientific article published on 5 June 2014

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

scientific article published on 5 January 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

scientific article published on 17 May 2016

Thermodynamic aspects of aurophilic hydrogelators.

scientific article published on 20 May 2015

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

scientific article published on 4 August 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

scientific article published on 10 January 2020

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

scientific article published in 2003

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