All Stories

  1. Electronegativity estimator built on QTAIM‐based domains of the bond electron density

    Article • Journal of Computational Chemistry, March 2014, Wiley

    Ricardo Mosquera

  2. Charge distribution in Mn(salen) complexes

    Article • International Journal of Quantum Chemistry, January 2014, Wiley

    Ricardo Mosquera, Professor Cristina Freire, Filipe Teixeira, M. Natalia D. S. Cordeiro

  3. Beyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in molecules

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Ricardo Mosquera, Professor Ángel Martín Pendás

  4. Understanding the electron density reorganization upon stacking vs. H-bonding interaction in methyl gallate–caffeine complexes

    Article • RSC Advances, January 2014, Royal Society of Chemistry

    Ricardo Mosquera

  5. Complementarity of QTAIM and ELF Partitions: Deeper Understanding of the Anomeric Effect

    Article • Journal of Chemical Theory and Computation, October 2013, American Chemical Society (ACS)

    Ricardo Mosquera

  6. Anomeric Effect in Halogenated Methanols: A Quantum Theory of Atoms in Molecules Study

    Article • The Journal of Physical Chemistry A, February 2013, American Chemical Society (ACS)

    Ricardo Mosquera

  7. Influence of the O-Protonation in the O═C–O-MeZPreference. A QTAIM Study

    Article • The Journal of Physical Chemistry A, December 2012, American Chemical Society (ACS)

    Ricardo Mosquera

  8. A QTAIM‐based energy partitioning for understanding the physical origin of conformational preferences: Application to the Z effect in O=C‐X‐R and related units

    Article • Journal of Computational Chemistry, August 2012, Wiley

    Ricardo Mosquera

  9. An Electron‐Density‐Based Study on the Ionic Reactivity of 1,3‐Azoles

    Article • European Journal of Organic Chemistry, March 2012, Wiley

    Ricardo Mosquera

  10. Electronic Interpretation of Conformational Preferences in Benzyl Derivatives and Related Compounds

    Article • The Journal of Physical Chemistry A, September 2011, American Chemical Society (ACS)

    Ricardo Mosquera

  11. Hydration Structure of Cocaine and its Metabolites: A Molecular Dynamics Study

    Article • Journal of Solution Chemistry, March 2011, Springer Science + Business Media

    Ricardo Mosquera, Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  12. Influence of the Solvent on the Charge Distribution of Anomeric Compounds

    Article • The Journal of Physical Chemistry A, February 2011, American Chemical Society (ACS)

    Ricardo Mosquera

  13. Molecular structure of cyanidin metal complexes: Al(III) versus Mg(II)

    Article • Theoretical Chemistry Accounts, September 2010, Springer Science + Business Media

    Ricardo Mosquera

  14. Theoretical study of morphine and heroin: Conformational study in gas phase and aqueous solution and electron distribution analysis

    Article • International Journal of Quantum Chemistry, July 2010, Wiley

    Ricardo Mosquera, M. Natalia D. S. Cordeiro

  15. A Computational Study on the Acidity Dependence of Radical-Scavenging Mechanisms of Anthocyanidins

    Article • The Journal of Physical Chemistry B, July 2010, American Chemical Society (ACS)

    Ricardo Mosquera

  16. Evidence for Hydrogen-Bonding-Directed Assembly of Gold Nanorods in Aqueous Solution

    Article • The Journal of Physical Chemistry Letters, March 2010, American Chemical Society (ACS)

    Luis Liz-Marzán, Ricardo Mosquera

  17. On the non-planarity of 1,3-dioxole and 1,3-dioxolane

    Article • Chemical Physics Letters, March 2010, Elsevier

    Ricardo Mosquera

  18. An Electron Density‐Based Approach to the Origin of Stacking Interactions

    Article • February 2010, Wiley

    Ricardo Mosquera

  19. On the Electronic Structure of Cocaine and its Metabolites

    Article • The Journal of Physical Chemistry A, November 2009, American Chemical Society (ACS)

    Ricardo Mosquera, M. Natalia D. S. Cordeiro

  20. Computational Study on the Stacking Interaction in Catechol Complexes

    Article • The Journal of Physical Chemistry A, September 2009, American Chemical Society (ACS)

    Ricardo Mosquera

  21. Conformational and Substitution Effects on the Electron Distribution in a Series of Anthocyanidins

    Article • The Journal of Physical Chemistry A, August 2009, American Chemical Society (ACS)

    Ricardo Mosquera

  22. Electron Density Analysis on the Protonation of Nitriles

    Article • The Journal of Physical Chemistry A, February 2009, American Chemical Society (ACS)

    Ricardo Mosquera

  23. 6-Electron exchange function as a simple estimator of aromaticity in large polyaromatic hydrocarbons

    Article • Chemical Physics Letters, February 2009, Elsevier

    Ricardo Mosquera

  24. Theoretical study of cocaine and ecgonine methyl ester in gas phase and in aqueous solution

    Article • Chemical Physics Letters, January 2009, Elsevier

    Ricardo Mosquera, Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  25. Molecular Structure and Antioxidant Properties of Delphinidin

    Article • The Journal of Physical Chemistry A, September 2008, American Chemical Society (ACS)

    Ricardo Mosquera

  26. Interplay between Hydrogen-Bond Formation and Multicenter π-Electron Delocalization: Intramolecular Hydrogen Bonds

    Article • The Journal of Physical Chemistry A, September 2008, American Chemical Society (ACS)

    Ricardo Mosquera

  27. Interplay Between Hydrogen Bond Formation and Multicenter π-Electron Delocalization: Intermolecular Hydrogen Bonds

    Article • The Journal of Physical Chemistry A, August 2008, American Chemical Society (ACS)

    Ricardo Mosquera

  28. Where is the positive charge of flavylium cations?

    Article • Chemical Physics Letters, January 2008, Elsevier

    Ricardo Mosquera

  29. A Density Functional Theory Study on Pelargonidin

    Article • The Journal of Physical Chemistry A, October 2007, American Chemical Society (ACS)

    Ricardo Mosquera

  30. Exploring Basic Chemical Concepts with the Quantum Theory of Atoms in Molecules

    Article • ChemInform, October 2007, Wiley

    Ricardo Mosquera

  31. QTAIM electron density study of natural chalcones

    Article • Chemical Physics Letters, September 2007, Elsevier

    Ricardo Mosquera, M. Natalia D. S. Cordeiro

  32. A density functional theory study of the hydrogen bond interactions in glycine dimers

    Article • Chemical Physics Letters, September 2007, Elsevier

    Ricardo Mosquera

  33. Interpretation of Anomeric Effect in the N−C−N Unit with the Quantum Theory of Atoms in Molecules

    Article • The Journal of Physical Chemistry A, August 2007, American Chemical Society (ACS)

    Ricardo Mosquera

  34. QTAIM explanation of the anomeric effect in the O–C–O unit II: 2-Methoxyoxane and 2,2-dimethoxypropane

    Article • Chemical Physics Letters, July 2007, Elsevier

    Ricardo Mosquera

  35. Revisiting the calculation of condensed Fukui functions using the quantum theory of atoms in molecules

    Article • The Journal of Chemical Physics, June 2007, American Institute of Physics

    Ricardo Mosquera

  36. Nucleophilicity of Indole Derivatives:  Activating and Deactivating Effects Based on Proton Affinities and Electron Density Properties

    Article • The Journal of Physical Chemistry A, June 2007, American Chemical Society (ACS)

    Ricardo Mosquera

  37. Characterization of Pericyclic Reactions Using Multicenter Electron Delocalization Analysis

    Article • ChemPhysChem, March 2007, Wiley

    Ricardo Mosquera

  38. Chemical graph theory andn‐center electron delocalization indices: A study on polycyclic aromatic hydrocarbons

    Article • Journal of Computational Chemistry, March 2007, Wiley

    Ricardo Mosquera

  39. Approximate transferability in conjugated polyalkenes

    Article • Chemical Physics Letters, March 2007, Elsevier

    Ricardo Mosquera

  40. Atoms in molecules interpretation of the anomeric effect in the OCO unit

    Article • Journal of Computational Chemistry, March 2007, Wiley

    Ricardo Mosquera

  41. A Computational Study on the Stacking Interaction in Quinhydrone

    Article • The Journal of Physical Chemistry A, February 2007, American Chemical Society (ACS)

    Ricardo Mosquera

  42. The pseudo-π method examined for the computation of multicenter aromaticity indices

    Article • Journal of Mathematical Chemistry, February 2007, Springer Science + Business Media

    Ricardo Mosquera

  43. Conformational study and electron density analysis of 9-[tetrahydropyran-3-yl]purine derivatives

    Article • Tetrahedron, January 2007, Elsevier

    Ricardo Mosquera

  44. Local aromaticity study of heterocycles using n-center delocalization indices: the role of aromaticity on the relative stability of position isomers

    Article • Tetrahedron, December 2006, Elsevier

    Ricardo Mosquera

  45. Multicenter delocalization indices vs. properties of the electron density at ring critical points: A study on polycyclic aromatic hydrocarbons

    Article • Chemical Physics Letters, December 2006, Elsevier

    Ricardo Mosquera

  46. Do the Neighboring Residues in a Polypeptide Affect the Electron Distribution of an Amino Acid Significantly? A Quantitative Study Using the Quantum Theory of Atoms in Molecules (QTAIM).

    Article • ChemInform, November 2006, Wiley

    Ricardo Mosquera

  47. QTAIM n‐center delocalization indices as descriptors of aromaticity in mono and poly heterocycles

    Article • Journal of Computational Chemistry, October 2006, Wiley

    Ricardo Mosquera

  48. On the Electronic Origin of Strain Energy:  QTAIM Study of Perfluorocycloalkanes

    Article • The Journal of Physical Chemistry A, September 2006, American Chemical Society (ACS)

    Ricardo Mosquera

  49. QTAIM study of the protonation of indole

    Article • Chemical Physics Letters, September 2006, Elsevier

    Ricardo Mosquera

  50. Explaining the sequence of protonation affinities of cytosine with QTAIM

    Article • Chemical Physics Letters, September 2006, Elsevier

    Ricardo Mosquera

  51. Do the Neighboring Residues in a Polypeptide Affect the Electron Distribution of an Amino Acid Significantly? A Quantitative Study Using the Quantum Theory of Atoms in Molecules (QTAIM)

    Article • Journal of Chemical Information and Modeling, August 2006, American Chemical Society (ACS)

    Ricardo Mosquera

  52. Topological characterisation of intermolecular lithium bonding

    Article • Chemical Physics, August 2006, Elsevier

    Ricardo Mosquera

  53. QTAIM charge density study of natural cinnamic acids

    Article • Chemical Physics Letters, June 2006, Elsevier

    Ricardo Mosquera

  54. Hartree–Fock Energy Partitioning in Terms of Hirshfeld Atoms

    Article • ChemPhysChem, May 2006, Wiley

    Ricardo Mosquera

  55. A charge density analysis on the proximity effect in dicyanoalkanes

    Article • Chemical Physics Letters, May 2006, Elsevier

    Ricardo Mosquera

  56. On the Electron Donor and the Electrophilic Substitution Activating Abilities of Substituents in Uracil

    Article • The Journal of Physical Chemistry A, April 2006, American Chemical Society (ACS)

    Ricardo Mosquera

  57. Do small carboxylic acids present intramolecular hydrogen bond?

    Article • Chemical Physics, April 2006, Elsevier

    Ricardo Mosquera

  58. A scheme estimating the energy of intramolecular hydrogen bonds in diols

    Article • Tetrahedron, April 2006, Elsevier

    Ricardo Mosquera

  59. Are the hydrogen bonds involving sulfur bases inverse or anomalous?

    Article • International Journal of Quantum Chemistry, November 2005, Wiley

    Ricardo Mosquera

  60. Joint QTAIM and Hirshfeld Study of the σ and π Charge Distribution and Electron Delocalization in Carbonyl Compounds:  A Comparative Study with the Resonance Model

    Article • The Journal of Physical Chemistry A, August 2005, American Chemical Society (ACS)

    Ricardo Mosquera

  61. QTAIM interpretation of the basicity of substituted anilines

    Article • Chemical Physics Letters, August 2005, Elsevier

    Ricardo Mosquera

  62. Quantum Theory of Atoms in Molecules Analysis on the Conformational Preferences of Vinyl Alcohol and Related Ethers

    Article • The Journal of Physical Chemistry A, July 2005, American Chemical Society (ACS)

    Ricardo Mosquera

  63. QTAIM study of the electronic structure and strain energy of fluorine substituted oxiranes and thiiranes

    Article • Chemical Physics Letters, April 2005, Elsevier

    Ricardo Mosquera

  64. On the Applicability of Resonance Forms in Pyrimidinic Bases. II. QTAIM Interpretation of the Sequence of Protonation Affinities

    Article • The Journal of Physical Chemistry A, April 2005, American Chemical Society (ACS)

    Ricardo Mosquera

  65. Electron charge redistribution upon hydride addition to carbonylic compounds

    Article • Chemical Physics Letters, March 2005, Elsevier

    Ricardo Mosquera

  66. Topological study of intramolecular hydrogen bonding in β-hydroxyethylperoxy radical and β-hydroxyethoxy radical along its dissociation pathway

    Article • Physical Chemistry Chemical Physics, January 2005, Royal Society of Chemistry

    Ricardo Mosquera

  67. Charge density analysis of some processes involving intramolecular hydrogen transfer

    Article • Tetrahedron, January 2005, Elsevier

    Ricardo Mosquera

  68. Theoretical study of the electronic structure of CnS (n=1–6) thiocumulenes

    Article • The Journal of Chemical Physics, December 2004, American Institute of Physics

    Ricardo Mosquera

  69. AIM charge density study of simple natural phenolic antioxidants

    Article • Chemical Physics Letters, December 2004, Elsevier

    Ricardo Mosquera

  70. Comparison of the AIM and Hirshfeld Totals, σ, and π Charge Distributions:  A Study of Protonation and Hydride Addition Processes

    Article • The Journal of Physical Chemistry A, July 2004, American Chemical Society (ACS)

    Ricardo Mosquera

  71. Do 1,2-ethanediol and 1,2-dihydroxybenzene present intramolecular hydrogen bond?

    Article • Physical Chemistry Chemical Physics, January 2004, Royal Society of Chemistry

    Ricardo Mosquera

  72. On the structures of the methanol trimer and their cooperative effects

    Article • Chemical Physics Letters, November 2003, Elsevier

    Ricardo Mosquera

  73. Theoretical binding enthalpies and topological analysis of complexes of linear and cyclic ethers with Li+, Na+ and K+

    Article • Chemical Physics Letters, July 2003, Elsevier

    Ricardo Mosquera

  74. Applicability of Resonance Forms in Pyrimidinic Bases. An AIM Study

    Article • The Journal of Physical Chemistry A, June 2003, American Chemical Society (ACS)

    Ricardo Mosquera

  75. On the different origin of the stabilisation of oxygen versus sulphur H-bond complexes with water

    Article • Chemical Physics, June 2003, Elsevier

    Ricardo Mosquera

  76. AIM study on the protonation of methyl oxiranes

    Article • Chemical Physics Letters, April 2003, Elsevier

    Ricardo Mosquera

  77. Transferability of energies of atoms in organic molecules

    Article • Chemical Physics Letters, April 2003, Elsevier

    Ricardo Mosquera

  78. A box‐counting‐based algorithm for computing Shannon entropy in molecular dynamics simulations

    Article • Journal of Computational Chemistry, March 2003, Wiley

    Ricardo Mosquera

  79. AIM interpretation of strain energy of oxiranes

    Article • Chemical Physics, February 2003, Elsevier

    Ricardo Mosquera

  80. AIM study on the influence of fluorine atoms on the alkyl chain

    Article • Chemical Physics, February 2003, Elsevier

    Ricardo Mosquera

  81. Properties and Transferability in Molecules Containing Carbonyl Groups

    Article • ChemInform, January 2003, Wiley

    Ricardo Mosquera

  82. Topological study on the proximity effect on methylene groups in dimethoxyethers

    Article • Journal of Molecular Structure THEOCHEM, October 2002, Elsevier

    Ricardo Mosquera

  83. Electron density characterisation of intermolecular interactions in the formaldehyde dimer and trimer

    Article • Chemical Physics, July 2002, Elsevier

    Ricardo Mosquera

  84. AIM electron density analysis on the structure and bonding in oxiranes

    Article • Journal of Molecular Structure THEOCHEM, June 2002, Elsevier

    Ricardo Mosquera

  85. Approximate transferability in alkanes revisited

    Article • Chemical Physics Letters, April 2002, Elsevier

    Ricardo Mosquera

  86. On the effects of electron correlation and conformational changes on the distortion of the charge distribution in alkyl chains

    Article • Chemical Physics Letters, April 2002, Elsevier

    Ricardo Mosquera

  87. Approximate transferability in alkanols

    Article • Journal of Molecular Structure THEOCHEM, April 2002, Elsevier

    Ricardo Mosquera

  88. AIM study of pyrimidyl carbocyclic analogues of nucleosides based on cyclopentene rings

    Article • International Journal of Quantum Chemistry, November 2001, Wiley

    Ricardo Mosquera

  89. Electron density analysis of small ring ethers

    Article • Tetrahedron, November 2001, Elsevier

    Ricardo Mosquera

  90. Approximate transferability in alkanenitriles

    Article • International Journal of Quantum Chemistry, October 2001, Wiley

    Ricardo Mosquera

  91. An electron density analysis of the proximity effect in linear alkyl diethers

    Article • Chemical Physics Letters, September 2001, Elsevier

    Ricardo Mosquera

  92. Transferability in alkyl monoethers. II. Methyl and methylene fragments

    Article • The Journal of Chemical Physics, July 2001, American Institute of Physics

    Ricardo Mosquera

  93. On the perfluorination of alkyl ethers. An electron density study under the AIM approach

    Article • Journal of Molecular Structure THEOCHEM, July 2001, Elsevier

    Ricardo Mosquera

  94. Badger's rule revisited

    Article • Chemical Physics Letters, December 2000, Elsevier

    Ricardo Mosquera

  95. Topological Analysis of Fluorinated Dimethyl Ethers and Their Protonated Forms

    Article • The Journal of Physical Chemistry A, December 2000, American Chemical Society (ACS)

    Ricardo Mosquera

  96. AIM study on the transferability of the oxygen atom in linear ethers

    Article • Canadian Journal of Chemistry, December 2000, Canadian Science Publishing

    Ricardo Mosquera

  97. Transferability in aldehydes and ketones. II. Alkyl chains

    Article • The Journal of Chemical Physics, July 2000, American Institute of Physics

    Ricardo Mosquera

  98. Effect of protonation on the atomic and bond properties of the carbonyl group in aldehydes and ketones

    Article • Chemical Physics, May 1999, Elsevier

    Ricardo Mosquera

  99. The transferability of the carbonyl group in aldehydes and ketones

    Article • The Journal of Chemical Physics, April 1999, American Institute of Physics

    Ricardo Mosquera

  100. Quantum mechanical characterisation of functional groups for molecular solution theories using Bader fragments

    Article • Journal of the Chemical Society Faraday Transactions, January 1997, Royal Society of Chemistry

    Ricardo Mosquera

  101. Structure-activity relationships in verapamil and analogues using molecular mechanics calculations

    Article • International Journal of Pharmaceutics, February 1992, Elsevier

    Ricardo Mosquera

  102. An ab initio conformational analysis of isobutylamine and diisopropylamine

    Article • Journal of Molecular Structure THEOCHEM, December 1991, Elsevier

    Ricardo Mosquera

  103. Ab initio conformational studies of peroxides

    Article • Journal of Molecular Structure THEOCHEM, October 1991, Elsevier

    Ricardo Mosquera

  104. An ab initio gradient study of ethylhydrazine

    Article • Journal of Molecular Structure THEOCHEM, March 1990, Elsevier

    Ricardo Mosquera

  105. Ab initio studies of molecules with N-C-O units

    Article • Journal of Molecular Structure THEOCHEM, February 1990, Elsevier

    Ricardo Mosquera

  106. Ab initio gradient conformational analysis of polyazocyclohexanes:1,4-diazocyclohexane, 1,3-diazocyclohexane and 1,3,5-triazocyclohexane

    Article • Journal of Molecular Structure THEOCHEM, February 1990, Elsevier

    Ricardo Mosquera

  107. Conformational analysis of vitamin D3 derivatives by molecular mechanics

    Article • Journal of Molecular Structure, October 1989, Elsevier

    Ricardo Mosquera

  108. Ab initio-gradient optimized molecular geometry and conformational analysis of 2-methoxyethanol at the 4-21G level

    Article • Journal of Molecular Structure THEOCHEM, June 1989, Elsevier

    Ricardo Mosquera

  109. A study of the molecular structure of cocaine using molecular mechanics and NMR

    Article • Journal of Molecular Structure, April 1989, Elsevier

    Ricardo Mosquera

  110. Conformational analysis of polyfunctional amino compounds by molecular mechanics

    Article • Journal of Molecular Structure, April 1989, Elsevier

    Ricardo Mosquera

  111. An ab initio gradient study of trimethylhydrazine

    Article • Journal of Molecular Structure THEOCHEM, February 1989, Elsevier

    Ricardo Mosquera

  112. Conformational analysis of polyfunctional amino compounds by molecular mechanics.

    Article • Journal of Molecular Structure, February 1989, Elsevier

    Ricardo Mosquera

  113. AB initio gradient optimized molecular geometry and conformational analysis of 1,2-propanediol at the 4-21G level

    Article • Journal of Molecular Structure THEOCHEM, February 1989, Elsevier

    Ricardo Mosquera

  114. Study of the geometric trends and rotational constants of 1-fluoro-2-propanol and 2-fluoropropanol by Ab Initio calculations

    Article • Tetrahedron Computer Methodology, January 1989, Elsevier

    Ricardo Mosquera

  115. Molecular mechanics of peroxides. I. Parametrization and conformational analysis of linear compounds

    Article • Journal of Computational Chemistry, December 1988, Wiley

    Ricardo Mosquera

  116. Ab initio-gradient optimized molecular geometry and conformational analysis of 1,3-propanediol at the 4-21G level

    Article • Journal of Molecular Structure THEOCHEM, December 1988, Elsevier

    Ricardo Mosquera

  117. Conformational analysis of 5Z- and 5E-vitamin D3 dihydroderivatives by molecular mechanics

    Article • Journal of Molecular Structure THEOCHEM, July 1988, Elsevier

    Ricardo Mosquera

  118. Conformational analysis of polyfunctional aminic compounds by molecular mechanics

    Article • Journal of Molecular Structure, May 1988, Elsevier

    Ricardo Mosquera

  119. Complete structural analysis of cyclic polyhalogenated monoterpenes. A force field 2-dimensional NMR study

    Article • The Journal of Organic Chemistry, December 1986, American Chemical Society (ACS)

    Ricardo Mosquera

  120. Conformational analysis of divinylketones by molecular mechanics (MMPI)

    Article • Journal of Molecular Structure THEOCHEM, April 1986, Elsevier

    Ricardo Mosquera