List of works - Paulo J. Costa

A DFT and MP2 study of luminescence of gold(I) complexes

A New Family of Iron(II)-Cyclopentadienyl Compounds Shows Strong Activity Against Colorectal and Triple Negative Breast Cancer Cells

scientific article published on 30 March 2020

A catenane assembled through a single charge-assisted halogen bond.

scientific article published on 11 March 2013

A halogen-bonding catenane for anion recognition and sensing

scientific article published on 16 January 2012

A new interpretation of the bonding properties and UV–vis spectra of [M3(CO)12] clusters (M=Ru, Os): a TD-DFT study

Accurate Description of Low-Lying Excited States in a Series of Photoreactive Clusters [Os(CO)(α-diimine)] by DFT Calculations

scientific article published on 06 September 2018

Anodic Preparation of [Re2Cp2(CO)6]2+: A Dimeric Dication that Provides the Powerful One-Electron Oxidant [ReCp(CO)3]+

article

Biomolecular Simulations of Halogen Bonds with a GROMOS Force Field

scientific article published on 28 September 2018

CNN pincer ruthenium catalysts for hydrogenation and transfer hydrogenation of ketones: experimental and computational studies.

scientific article

Catalyzing Aldehyde Hydrosilylation with a Molybdenum(VI) Complex: A Density Functional Theory Study

scientific article published on 01 January 2007

Chloride, carboxylate and carbonate transport by ortho-phenylenediamine-based bisureas

article

Correction: Modulating the electron-transfer properties of a mixed-valence system through host-guest chemistry

scientific article published on 29 May 2015

Cyanide–isocyanide isomers in polynuclear complexes. Reactivity and theoretical studies

Determination of gas-phase acidities of dimethylphenols: combined experimental and theoretical study.

scientific article published on 2 July 2008

Directing self-assembly in solution towards improved cooperativity in Fe(iii) complexes with amphiphilic tridentate ligands

scientific article published on 01 March 2019

Electrochemical Oxidation of CoCp(CO)2: Radical−Substrate Reaction of a 17 e-/18 e-Pair and Production of a Unique Dimer Radical

article

Fluorescent charge-assisted halogen-bonding macrocyclic halo-imidazolium receptors for anion recognition and sensing in aqueous media.

scientific article

Group 11 complexes with the bis(3,5-dimethylpyrazol-1-yl)methane ligand. How secondary bonds can influence the coordination environment of Ag(i): the role of coordinated water in [Ag2(µ-L)2(OH2)2](OTf)2

scientific article published on 27 June 2006

Halogen bond anion templated assembly of an imidazolium pseudorotaxane

scientific article published on 01 July 2010

Halogen bonding in halocarbon-protein complexes and computational tools for rational drug design

scientific article published on 27 May 2019

Hydrogen activation by high-valent oxo-molybdenum(vi) and -rhenium(vii) and -(v) compounds

scientific article published on 27 February 2008

Increased halide recognition strength by enhanced intercomponent preorganisation in triazolium containing [2]rotaxanes.

scientific article published on 22 November 2013

Interaction of a calix[4]arene derivative with a DOPC bilayer: biomolecular simulations towards chloride transport.

scientific article published on 6 December 2013

Investigating the imidazolium–anion interaction through the anion-templated construction of interpenetrated and interlocked assemblies

scientific article published on 01 November 2011

Ion-Pair Halogen Bonds in 2-Halo-Functionalized Imidazolium Chloride Receptors: Substituent and Solvent Effects

scientific article

Low-lying excited states and primary photoproducts of [Os3(CO)10(s-cis-L)] (L=cyclohexa-1,3-diene, buta-1,3-diene)] clusters studied by picosecond time-resolved UV/Vis and IR spectroscopy and by density functional theory

scientific article published in July 2004

Mapping the Mechanism of Nickel-Ferrophite Catalysed Methylation of Baylis-Hillman-Derived SN2′ Electrophiles

scholarly article by Andrew Novak et al published February 2009 in European Journal of Organic Chemistry

Modulating the electron-transfer properties of a mixed-valence system through host-guest chemistry.

scientific article published on 26 November 2014

New [(η(5)-C5H5)Ru(N-N)(PPh3)][PF6] compounds: colon anticancer activity and GLUT-mediated cellular uptake of carbohydrate-appended complexes.

scientific article

New copper(I) and heteronuclear copper(I)-ruthenium(II) complexes: Synthesis, structural characterization and cytotoxicity

scientific article

Olefin Epoxidation Catalyzed by η5-Cyclopentadienyl Molybdenum Compounds: A Computational Study

Olefin epoxidation with tert-butyl hydroperoxide catalyzed by MoO2X2L complexes: a DFT mechanistic study

scientific article published on 20 January 2006

Photochemistry of Methyltrioxorhenium Revisited: A DFT/TD-DFT and CASSCF/MS-CASPT2 Theoretical Study

Photomodulation of ultrastable host–guest complexes in water and their application in light-controlled steroid release

scientific article published in January 2022

Remote Metal-Arene π Bonding in Organometallic Complexes: a DFT Study

Ring Slippage vs Charge Transfer in the Reductive Chemistry of [IndMo(CO)2(α-diimine)]+Cations

Rotaxanes capable of recognising chloride in aqueous media.

scientific article

Ruthenium(II) thiacrown complexes incorporating noninnocent redox active ligands: synthesis, electrochemical properties, and theoretical studies

scientific article published on 25 September 2012

Structural Studies on Dinuclear Ruthenium(II) Complexes That Bind Diastereoselectively to an Antiparallel Folded Human Telomere Sequence

scientific article

Structure, bonding and reactivity of seven-coordinate allylic Mo(II) and W(II) complexes

Sulfate anion templated synthesis of a triply interlocked capsule.

scientific article published on 30 October 2009

Synthesis and differentiation of α- and β-glycoporphyrin stereoisomers by electrospray tandem mass spectrometry

article

Synthesis and ligand properties towards gold and silver of the ferrocenylamidobenzimidazole ligand

Synthesis of Triazole-Containing Furanosyl Nucleoside Analogues and Their Phosphate, Phosphoramidate or Phoshonate Derivatives as Potential Sugar Diphosphate or Nucleotide Mimetics

scientific article published on 01 August 2020

Tackling Halogenated Species with PBSA: Effect of Emulating the σ-Hole

scientific article published on 14 June 2019

The H⋯H interaction in the solid state structure of HMn(CO)5

Towards predictable transmembrane transport: QSAR analysis of anion binding and transport

article

Tris-thiourea tripodal-based molecules as chloride transmembrane transporters: insights from molecular dynamics simulations

scientific article published on 24 March 2014

Tunable transmembrane chloride transport by bis-indolylureas

Unveiling the Mechanisms of Catalytic Oxidation Reactions Mediated by Oxo-Molybdenum Complexes: A Computational Overview

Weak η2-Olefin Bonding in Palladium and Platinum Allyl Cationic Complexes Containing Chiral Monodentate Ligands with α-Phenyl Methyl Amine Side Chains

[Re(eta(5)-C5H5)(CO)3]+ family of 17-electron compounds: monomer/dimer equilibria and other reactions.

scientific article

pH-Switchability and Second-Order Nonlinear Optical Properties of Monocyclopentadienylruthenium(II)/iron(II) Tetrazoles/Tetrazolates: Synthesis, Characterization, and Time-Dependent Density Functional Theory Calculations.

scientific article published on June 2017

List of works by Paulo J. Costa

A DFT and MP2 study of luminescence of gold(I) complexes

A New Family of Iron(II)-Cyclopentadienyl Compounds Shows Strong Activity Against Colorectal and Triple Negative Breast Cancer Cells

A catenane assembled through a single charge-assisted halogen bond.

A halogen-bonding catenane for anion recognition and sensing

A new interpretation of the bonding properties and UV–vis spectra of [M3(CO)12] clusters (M=Ru, Os): a TD-DFT study

Accurate Description of Low-Lying Excited States in a Series of Photoreactive Clusters [Os(CO)(α-diimine)] by DFT Calculations

Anodic Preparation of [Re2Cp2(CO)6]2+: A Dimeric Dication that Provides the Powerful One-Electron Oxidant [ReCp(CO)3]+

Biomolecular Simulations of Halogen Bonds with a GROMOS Force Field

CNN pincer ruthenium catalysts for hydrogenation and transfer hydrogenation of ketones: experimental and computational studies.

Catalyzing Aldehyde Hydrosilylation with a Molybdenum(VI) Complex: A Density Functional Theory Study

Chloride, carboxylate and carbonate transport by ortho-phenylenediamine-based bisureas

Correction: Modulating the electron-transfer properties of a mixed-valence system through host-guest chemistry

Cyanide–isocyanide isomers in polynuclear complexes. Reactivity and theoretical studies

Determination of gas-phase acidities of dimethylphenols: combined experimental and theoretical study.

Directing self-assembly in solution towards improved cooperativity in Fe(iii) complexes with amphiphilic tridentate ligands

Electrochemical Oxidation of CoCp(CO)2: Radical−Substrate Reaction of a 17 e-/18 e-Pair and Production of a Unique Dimer Radical

Fluorescent charge-assisted halogen-bonding macrocyclic halo-imidazolium receptors for anion recognition and sensing in aqueous media.

Group 11 complexes with the bis(3,5-dimethylpyrazol-1-yl)methane ligand. How secondary bonds can influence the coordination environment of Ag(i): the role of coordinated water in [Ag2(µ-L)2(OH2)2](OTf)2

Halogen bond anion templated assembly of an imidazolium pseudorotaxane

Halogen bonding in halocarbon-protein complexes and computational tools for rational drug design

Hydrogen activation by high-valent oxo-molybdenum(vi) and -rhenium(vii) and -(v) compounds

Increased halide recognition strength by enhanced intercomponent preorganisation in triazolium containing [2]rotaxanes.

Interaction of a calix[4]arene derivative with a DOPC bilayer: biomolecular simulations towards chloride transport.

Investigating the imidazolium–anion interaction through the anion-templated construction of interpenetrated and interlocked assemblies

Ion-Pair Halogen Bonds in 2-Halo-Functionalized Imidazolium Chloride Receptors: Substituent and Solvent Effects

Low-lying excited states and primary photoproducts of [Os3(CO)10(s-cis-L)] (L=cyclohexa-1,3-diene, buta-1,3-diene)] clusters studied by picosecond time-resolved UV/Vis and IR spectroscopy and by density functional theory

Mapping the Mechanism of Nickel-Ferrophite Catalysed Methylation of Baylis-Hillman-Derived SN2′ Electrophiles

Modulating the electron-transfer properties of a mixed-valence system through host-guest chemistry.

New [(η(5)-C5H5)Ru(N-N)(PPh3)][PF6] compounds: colon anticancer activity and GLUT-mediated cellular uptake of carbohydrate-appended complexes.

New copper(I) and heteronuclear copper(I)-ruthenium(II) complexes: Synthesis, structural characterization and cytotoxicity

Olefin Epoxidation Catalyzed by η5-Cyclopentadienyl Molybdenum Compounds: A Computational Study

Olefin epoxidation with tert-butyl hydroperoxide catalyzed by MoO2X2L complexes: a DFT mechanistic study

Photochemistry of Methyltrioxorhenium Revisited: A DFT/TD-DFT and CASSCF/MS-CASPT2 Theoretical Study

Photomodulation of ultrastable host–guest complexes in water and their application in light-controlled steroid release

Remote Metal-Arene π Bonding in Organometallic Complexes: a DFT Study

Ring Slippage vs Charge Transfer in the Reductive Chemistry of [IndMo(CO)2(α-diimine)]+Cations

Rotaxanes capable of recognising chloride in aqueous media.

Ruthenium(II) thiacrown complexes incorporating noninnocent redox active ligands: synthesis, electrochemical properties, and theoretical studies

Structural Studies on Dinuclear Ruthenium(II) Complexes That Bind Diastereoselectively to an Antiparallel Folded Human Telomere Sequence

Structure, bonding and reactivity of seven-coordinate allylic Mo(II) and W(II) complexes

Sulfate anion templated synthesis of a triply interlocked capsule.

Synthesis and differentiation of α- and β-glycoporphyrin stereoisomers by electrospray tandem mass spectrometry

Synthesis and ligand properties towards gold and silver of the ferrocenylamidobenzimidazole ligand

Synthesis of Triazole-Containing Furanosyl Nucleoside Analogues and Their Phosphate, Phosphoramidate or Phoshonate Derivatives as Potential Sugar Diphosphate or Nucleotide Mimetics

Tackling Halogenated Species with PBSA: Effect of Emulating the σ-Hole

The H⋯H interaction in the solid state structure of HMn(CO)5

Towards predictable transmembrane transport: QSAR analysis of anion binding and transport

Tris-thiourea tripodal-based molecules as chloride transmembrane transporters: insights from molecular dynamics simulations

Tunable transmembrane chloride transport by bis-indolylureas

Unveiling the Mechanisms of Catalytic Oxidation Reactions Mediated by Oxo-Molybdenum Complexes: A Computational Overview

Weak η2-Olefin Bonding in Palladium and Platinum Allyl Cationic Complexes Containing Chiral Monodentate Ligands with α-Phenyl Methyl Amine Side Chains

[Re(eta(5)-C5H5)(CO)3]+ family of 17-electron compounds: monomer/dimer equilibria and other reactions.

pH-Switchability and Second-Order Nonlinear Optical Properties of Monocyclopentadienylruthenium(II)/iron(II) Tetrazoles/Tetrazolates: Synthesis, Characterization, and Time-Dependent Density Functional Theory Calculations.