All Stories

  1. Calculation of divergenceless magnetically induced current density in molecules

    Article • The Journal of Chemical Physics, November 2024, American Institute of Physics

    Dr Guglielmo Monaco

  2. A Study of Differential Topology on the Magnetically Induced Isotropically Averaged Lorentz Force Density of a Few Simple Molecules

    Article • Molecules, September 2024, MDPI AG

    Dr Guglielmo Monaco

  3. A Study of Differential Topology on the Magnetically Induced Isotropically Averaged Lorentz Force Density of Few Simple MoleculesSupporting Information

    Article • July 2024, MDPI AG

    Dr Guglielmo Monaco

  4. On the Unusual Global Aromaticity of Two Cyclopenta‐Ring‐Fused Oligo(m‐Phenylenes)

    Article • ChemPhysChem, July 2024, Wiley

    Dr Guglielmo Monaco

  5. Electronic Current Density Induced by Uniform Magnetic Fields in Clarenes

    Article • Chemistry - A European Journal, July 2024, Wiley

    Dr Guglielmo Monaco

  6. Standard Response Calculation of Electric Dipole Polarizability and Specific Optical Rotation Power Densities

    Article • ChemPhysChem, July 2024, Wiley

    Dr Guglielmo Monaco

  7. Chirality Sensing of Cryptochiral Guests with Prism[n]arenes

    Article • Chemistry - A European Journal, June 2024, Wiley

    Dr Guglielmo Monaco

  8. An Effective Method for the Evaluation of the Enantiomeric Purity of 1,2-Diacyl-sn-glycero-3-phosphocholine-Based Lipids by NMR Analysis

    Article • Symmetry, May 2024, MDPI AG

    Dr Guglielmo Monaco

  9. Origin-Independent Dynamic Polarizability Density from Coupled Cluster Response Theory

    Article • Journal of Chemical Theory and Computation, October 2023, American Chemical Society (ACS)

    Dr Guglielmo Monaco, Dr Stephan P. A. Sauer

  10. IPLOT-VKA: an Integral-method Powell-pLOT-enhanced Visual Kinetic Analysis for the determination of orders of reaction

    Article • September 2023, Research Square

    Dr Guglielmo Monaco

  11. Correction: Monaco et al. Chiral  Phase Transfer Catalysis in the Asymmetric Synthesis of a 3,3-Disubstituted Isoindolinone and Determination of Its Absolute Configuration by VCD Spectroscopy. Molecules 2020, 25, 2272

    Article • Molecules, May 2023, MDPI AG

    Dr Guglielmo Monaco

  12. Methylene-Bridged [6]-, [8]-, and [10]Cycloparaphenylenes: Size-Dependent Properties and Paratropic Belt Currents

    Article • Journal of the American Chemical Society, April 2023, American Chemical Society (ACS)

    Dr Guglielmo Monaco

  13. Size-Reduced Basis Set Calculation of Accurate Isotropic Nuclear Magnetic Shieldings Using CTOCD-GRRO and GPRO Methods in Amino Acids and Oligopeptides

    Article • The Journal of Physical Chemistry A, March 2023, American Chemical Society (ACS)

    Dr Guglielmo Monaco

  14. Nonaromatic naphthocorroles

    Article • Chemical Communications, January 2023, Royal Society of Chemistry

    Dr Guglielmo Monaco

  15. Electronic current densities and origin-independent property densities induced by optical fields

    Article • Physical Chemistry Chemical Physics, January 2023, Royal Society of Chemistry

    Dr Guglielmo Monaco

  16. Segregation of Benzoic Acid in Polymer Crystalline Cavities

    Article • Polymers, December 2022, MDPI AG

    Dr Guglielmo Monaco

  17. Synthesis and Stereochemical Characterization of a Novel Chiral α-Tetrazole Binaphthylazepine Organocatalyst

    Article • Molecules, August 2022, MDPI AG

    Dr Guglielmo Monaco

  18. On the JAP Method for the Indirect Determination of Delocalized Currents from Experimental Chemical Shifts**

    Article • ChemPhysChem, July 2022, Wiley

    Dr Guglielmo Monaco

  19. Magnetic Characterization of the Infinitene Molecule

    Article • The Journal of Physical Chemistry A, June 2022, American Chemical Society (ACS)

    Dr Guglielmo Monaco

  20. Origin independent current density vector fields induced by time-dependent magnetic field. I. The LiH molecule

    Article • The Journal of Chemical Physics, April 2022, American Institute of Physics

    Dr Guglielmo Monaco

  21. Access to β-Alkylated γ-Functionalized Ketones via Conjugate Additions to Arylideneisoxazol-5-ones and Mo(CO)6-Mediated Reductive Cascade Reactions

    Article • ACS Omega, March 2022, American Chemical Society (ACS)

    Dr Guglielmo Monaco

  22. Current Density and Spectroscopy—A Themed Issue in Honor of Professor Riccardo Zanasi on the Occasion of His 70th Birthday

    Article • Chemistry, February 2022, MDPI AG

    Dr Guglielmo Monaco

  23. Dynamic toroidizability as ubiquitous property of atoms and molecules in optical electric fields

    Article • The Journal of Chemical Physics, February 2022, American Institute of Physics

    Dr Guglielmo Monaco

  24. Right- and left-handed PPI helices in cyclic dodecapeptoids

    Article • Chemical Communications, January 2022, Royal Society of Chemistry

    Dr Guglielmo Monaco

  25. Base-Promoted Cascade Reactions for the Synthesis of 3,3-Dialkylated Isoindolin-1-ones and 3-Methyleneisoindolin-1-ones

    Article • The Journal of Organic Chemistry, October 2021, American Chemical Society (ACS)

    Dr Guglielmo Monaco

  26. Monomeric and Dimeric Carboxylic Acid in Crystalline Cavities and Channels of Delta and Epsilon Forms of Syndiotactic Polystyrene

    Article • Polymers, September 2021, MDPI AG

    Dr Guglielmo Monaco

  27. Chirality Transfer in a Calixarene-Based Directional Pseudorotaxane Complex

    Article • Chemistry, September 2021, MDPI AG

    Dr Guglielmo Monaco

  28. Origin-Independent Densities of Static and Dynamic Molecular Polarizabilities

    Article • The Journal of Physical Chemistry Letters, September 2021, American Chemical Society (ACS)

    Dr Guglielmo Monaco

  29. Magnetic Aromaticity of Cycloporphyrin Nanorings

    Article • Chemistry, September 2021, MDPI AG

    Dr Guglielmo Monaco

  30. Electronic Currents Induced by Optical Fields and Rotatory Power Density in Chiral Molecules

    Article • Molecules, July 2021, MDPI AG

    Dr Guglielmo Monaco

  31. Assessment of the performance of DFT functionals in the fulfillment of off-diagonal hypervirial relationships

    Article • Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry

    Dr Guglielmo Monaco

  32. Decomposition of Molecular Integrals into Atomic Contributions via Becke Partitioning Scheme: a Caveat

    Article • Croatica Chemica Acta, January 2021, Croatian Chemical Society

    Dr Guglielmo Monaco

  33. Program Package for the Calculation of Origin-Independent Electron Current Density and Derived Magnetic Properties in Molecular Systems

    Article • Journal of Chemical Information and Modeling, December 2020, American Chemical Society (ACS)

    Dr Guglielmo Monaco

  34. The molecular electronic structure revealed by the magnetically induced Lorentz force density

    Article • The Journal of Chemical Physics, September 2020, American Institute of Physics

    Dr Guglielmo Monaco

  35. Disentangling the Contributions to the Proton Magnetic Shielding in Carbon Nanohoops and Nanobelts: Evidence for a Paratropic Belt-Current

    Article • The Journal of Physical Chemistry Letters, August 2020, American Chemical Society (ACS)

    Dr Guglielmo Monaco

  36. On the topology of total and diamagnetic induced electronic currents in molecules

    Article • The Journal of Chemical Physics, May 2020, American Institute of Physics

    Dr Guglielmo Monaco

  37. Chiral Phase Transfer Catalysis in the Asymmetric Synthesis of a 3,3-Disubstituted Isoindolinone and Determination of Its Absolute Configuration by VCD Spectroscopy

    Article • Molecules, May 2020, MDPI AG

    Dr Guglielmo Monaco

  38. Reversal of Clar's Aromatic‐Sextet Rule in Ultrashort Single‐End‐Capped [5,5] Carbon Nanotubes

    Article • ChemistryOpen, May 2020, Wiley

    Dr Guglielmo Monaco

  39. Atomic size adjusted calculation of the magnetically induced current density

    Article • Chemical Physics Letters, April 2020, Elsevier

    Dr Guglielmo Monaco

  40. Error bounds on goodness of fit indicators in vibrational circular dichroism spectroscopy

    Article • Chemical Physics Letters, January 2020, Elsevier

    Dr Guglielmo Monaco

  41. Design of annulene-within-an-annulene systems by the altanisation approach. A study of altan-[n]annulenes

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Dr Guglielmo Monaco

  42. NICS‐ XY ‐Scan Predictions of Local, Semi‐Global, and Global Ring Currents in Annulated Pentalene and s‐Indacene Cores Compared to First‐Principles Current Density Maps

    Article • ChemPhysChem, December 2019, Wiley

    Dr Guglielmo Monaco

  43. Magnetically Induced Current Density Spatial Domains

    Article • The Journal of Physical Chemistry A, February 2019, American Chemical Society (ACS)

    Dr Guglielmo Monaco

  44. Delocalization energy retrieved from the current density tensor

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Dr Guglielmo Monaco

  45. Field-independent current strength

    Article • Theoretical Chemistry Accounts, July 2018, Springer Science + Business Media

    Dr Guglielmo Monaco

  46. AACID: Anisotropy of the Asymmetric Magnetically Induced Current Density Tensor

    Article • The Journal of Physical Chemistry A, May 2018, American Chemical Society (ACS)

    Dr Guglielmo Monaco

  47. Analysis of the Nucleus-Independent Chemical Shifts of [10]Cyclophenacene: Is It an Aromatic or Antiaromatic Molecule?

    Article • The Journal of Physical Chemistry Letters, September 2017, American Chemical Society (ACS)

    Dr Guglielmo Monaco

  48. Determination of the absolute configuration of a novel tetrasubstituted isoindolinone by vibrational circular dichroism

    Article • Journal of Pharmaceutical and Biomedical Analysis, September 2017, Elsevier

    Dr Guglielmo Monaco

  49. Model-averaging of ab initio spectra for the absolute configuration assignment via vibrational circular dichroism

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Dr Guglielmo Monaco

  50. Absolute Configuration Assignment of Chiral Resorcin[4]arenes from ECD Spectra

    Article • The Journal of Organic Chemistry, December 2016, American Chemical Society (ACS)

    Dr Guglielmo Monaco

  51. The intriguing class of altan -molecules

    Article • Journal of Physical Organic Chemistry, April 2016, Wiley

    Dr Guglielmo Monaco

  52. Influence of coordinated ligands in a series of inorganic cobaloximes

    Article • Inorganica Chimica Acta, April 2016, Elsevier

    Dr Guglielmo Monaco

  53. The making of ring currents

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Dr Guglielmo Monaco

  54. Highly diastereo- and enantioselective organocatalytic synthesis of new heterocyclic hybrids isoindolinone-imidate and isoindolinone-phthalide

    Article • RSC Advances, January 2016, Royal Society of Chemistry

    Dr Guglielmo Monaco

  55. Absolute Configuration Assignment of a Paraconic Acid Derivative via Vibrational Circular Dichroism Spectroscopy and Density Functional Theory Calculation

    Article • Chirality, December 2015, Wiley

    Dr Guglielmo Monaco

  56. Hydrogen-hydrogen bonding: The current density perspective

    Article • Journal of Computational Chemistry, February 2015, Wiley

    Dr Guglielmo Monaco

  57. Topology of the magnetically induced current density and proton magnetic shielding in hydrogen bonded systems

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr Guglielmo Monaco

  58. On the diatropic perimeter of iterated altan-molecules

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr Guglielmo Monaco

  59. Delocalized Currents without a Ring of Bonded Atoms: Strong Delocalized Electron Currents Induced by Magnetic Fields in Noncyclic Molecules

    Article • The Journal of Physical Chemistry A, May 2014, American Chemical Society (ACS)

    Dr Guglielmo Monaco

  60. Assessment of Ring Current Models for Monocycles

    Article • The Journal of Physical Chemistry A, March 2014, American Chemical Society (ACS)

    Dr Guglielmo Monaco

  61. Cationic half-sandwich quinolinophaneoxazoline-based (η6-p-cymene)ruthenium(ii) complexes exhibiting different chirality types: synthesis and structural determination by complementary spectroscopic methods

    Article • Dalton Transactions, January 2014, Royal Society of Chemistry

    Dr Guglielmo Monaco, Former Full Professor Renzo Ruzziconi

  62. Linearized ring current models for the retrieval of π ring current strength in monocycles

    Article • Chemical Physics Letters, November 2013, Elsevier

    Dr Guglielmo Monaco

  63. Absolute configuration assignment made easier by the VCD of coupled oscillating carbonyls: the case of (−)-propanedioic acids, 2-(2,3)-dihydro-3-oxo-1H-isoindol-1-yl)-1,3-dimethyl ester

    Article • Tetrahedron Letters, November 2013, Elsevier

    Dr Guglielmo Monaco

  64. Different Zeroes of Interaction Energies As the Cause of Opposite Results on the Stabilizing Nature of C–H···O Intramolecular Interactions

    Article • Journal of Chemical Information and Computer Sciences, July 2013, American Chemical Society (ACS)

    Dr Guglielmo Monaco

  65. Anionic derivatives of altan -corannulene

    Article • Journal of Physical Organic Chemistry, May 2013, Wiley

    Dr Guglielmo Monaco

  66. Investigation of the p-coronene series in the context of the ‘annulene-within-an-annulene’ model by means of ipso-centric ab initio calculations of π-electron currents

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Dr Guglielmo Monaco

  67. Three Contra-Rotating Currents from a Rational Design of Polycyclic Aromatic Hydrocarbons:altan-Corannulene andaltan-Coronene

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

    Dr Guglielmo Monaco

  68. Additivity of current density patterns in altan -molecules

    Article • Journal of Physical Organic Chemistry, May 2012, Wiley

    Dr Guglielmo Monaco

  69. Chiral sulfoxides in the enantioselective allylation of aldehydes with allyltrichlorosilane: a kinetic study

    Article • Organic & Biomolecular Chemistry, January 2012, Royal Society of Chemistry

    Dr Guglielmo Monaco

  70. Beyond NICS

    Article • January 2012, American Institute of Physics

    Dr Guglielmo Monaco

  71. Searching for a good candidate to perform a chiral nuclear magnetic resonance experiment in disordered phase: A study of 8,9-difluoro-P-hexahelicene

    Article • Chirality, August 2011, Wiley

    Dr Guglielmo Monaco

  72. A novel derivation of collision theory rate constants for a bimolecular reaction

    Article • Journal of Mathematical Chemistry, June 2011, Springer Science + Business Media

    Dr Guglielmo Monaco

  73. Magnetic-field induced electronic anapoles in small molecules

    Article • RENDICONTI LINCEI, March 2011, Springer Science + Business Media

    Dr Guglielmo Monaco

  74. Beyond NICS: estimation of the magnetotropicity of inorganic unsaturated planar rings

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Dr Guglielmo Monaco

  75. Relative Weights of σ and π Ring Currents in a Few Simple Monocycles

    Article • Journal of Chemical Theory and Computation, November 2010, American Chemical Society (ACS)

    Dr Guglielmo Monaco

  76. Ring Current Model and Anisotropic Magnetic Response of Cyclopropane

    Article • Journal of Chemical Theory and Computation, July 2010, American Chemical Society (ACS)

    Dr Guglielmo Monaco

  77. Absolute Configuration Assignment of Inherently Chiral Calix[4]arenes using DFT Calculations of Chiroptical Properties

    Article • Organic Letters, July 2010, American Chemical Society (ACS)

    Dr Guglielmo Monaco

  78. Absolute configuration assignment of (3-phenyloxirane-2,2-diyl)bis(phenylmethanone) via density functional calculations of optical rotation and vibrational circular dichroism

    Article • Chirality, January 2010, Wiley

    Dr Guglielmo Monaco

  79. On the influence of unsaturation on the macrolactonization of hydroxy fatty acids

    Article • Journal of Physical Organic Chemistry, October 2009, Wiley

    Dr Guglielmo Monaco

  80. On the additivity of current density in polycyclic aromatic hydrocarbons

    Article • The Journal of Chemical Physics, July 2009, American Institute of Physics

    Dr Guglielmo Monaco

  81. On the analysis of some orbital contributions to the current density in circulenes

    Article • International Journal of Quantum Chemistry, January 2009, Wiley

    Dr Guglielmo Monaco

  82. Quantitative Indicators of Bond Current Susceptibility

    Article • January 2009, American Institute of Physics

    Dr Guglielmo Monaco

  83. Magnetic Euripi in Corannulene

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

    Dr Guglielmo Monaco

  84. Designing Paramagnetic Circulenes

    Article • Angewandte Chemie International Edition, March 2007, Wiley

    Dr Guglielmo Monaco

  85. Analysis of Some Orbital Contributions to the Current Density in Circulenes

    Article • January 2007, American Institute of Physics

    Dr Guglielmo Monaco

  86. Simple Trends in the Methylene Regions of the NMR Spectrum of Poly(propylene) and Ethylene-Propylene Copolymers

    Article • Macromolecular Chemistry and Physics, June 2006, Wiley

    Dr Guglielmo Monaco

  87. Designing Ring-Current Patterns:  [10,5]-Coronene, a Circulene with Inverted Rim and Hub Currents

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

    Dr Guglielmo Monaco

  88. Profile Functions in Diffraction Patterns of Semicrystalline Fibers with Gaussian Misalignment

    Article • Journal of Macromolecular Science Part B, July 2005, Taylor & Francis

    Dr Guglielmo Monaco

  89. Crystal Structure and Melting Entropy of Natural Rubber

    Article • Macromolecules, January 2005, American Chemical Society (ACS)

    Consiglia Tedesco, Dr Guglielmo Monaco

  90. Simple Trends in NMR Spectra of Vinyl Polymers: The1H NMR Spectrum of Poly(propylene)

    Article • Macromolecular Chemistry and Physics, January 2005, Wiley

    Dr Guglielmo Monaco

  91. Simple Trends in the Methylene andα-Substituent Regions of NMR Spectra of Vinyl Polymers

    Article • Macromolecular Chemistry and Physics, July 2004, Wiley

    Dr Guglielmo Monaco

  92. Temperature regiocontrol of intramolecular cyclization of di-hydroxysecoacids

    Article • Organic & Biomolecular Chemistry, January 2004, Royal Society of Chemistry

    Dr Guglielmo Monaco

  93. Copolymerization of ethene and propene in the presence of Cs symmetric group 4 metallocenes and methylaluminoxane

    Article • Journal of Polymer Science Part A Polymer Chemistry, August 2002, Wiley

    Dr Guglielmo Monaco

  94. On the Microstructural Analysis of (Pseudo)Copolymers

    Article • Macromolecular Theory and Simulations, January 2002, Wiley

    Dr Guglielmo Monaco

  95. An Unusual Chain Conformation:  s(6*4/3) Helices in Form II of Isotactic Poly(vinylcyclopentane)

    Article • Macromolecules, November 2001, American Chemical Society (ACS)

    Dr Guglielmo Monaco

  96. On the Connection between Microstructure and Kinetics of (Pseudo)copolymerization†

    Article • Macromolecules, June 2001, American Chemical Society (ACS)

    Dr Guglielmo Monaco

  97. Geometry and Stability of Titanium Chloride Species Adsorbed on the (100) and (110) Cuts of the MgCl2Support of the Heterogeneous Ziegler−Natta Catalysts

    Article • Macromolecules, November 2000, American Chemical Society (ACS)

    Dr Guglielmo Monaco

  98. Proton Assisted Electron Transfer

    Article • January 2000, Elsevier

    Dr Guglielmo Monaco

  99. High-Resolution 13 C NMR Configurational Analysis of Polypropylene Made with MgCl 2 -Supported Ziegler−Natta Catalysts. 1. The “Model” System MgCl 2 /TiCl 4 −2,6-Dimethylpyridine/Al(C 2 H 5 ) 3

    Article • Macromolecules, June 1999, American Chemical Society (ACS)

    Dr Guglielmo Monaco

  100. Full Assignment of the13C NMR Spectra of Regioregular Polypropylenes:  Methine Region

    Article • Macromolecules, December 1998, American Chemical Society (ACS)

    Dr Guglielmo Monaco

  101. On the definition of the atomic charge. Relationship between13C NMR chemical shifts, dipole moments, and charges in saturated hydrocarbons

    Article • International Journal of Quantum Chemistry, January 1998, Wiley

    Dr Guglielmo Monaco