All Stories

  1. Mapping of Hückel zigzag carbon nanotubes onto independent polyene chains: Application to periodic nanotubes

    Article • The Journal of Chemical Physics, September 2023, American Institute of Physics

    Celestino Angeli

  2. The localization spread and polarizability of rings and periodic chains

    Article • The Journal of Chemical Physics, September 2021, American Institute of Physics

    Celestino Angeli

  3. A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves

    Article • The Journal of Chemical Physics, June 2017, American Institute of Physics

    Celestino Angeli

  4. The “Fermi hole” and the correlation introduced by the symmetrization or the anti-symmetrization of the wave function

    Article • The Journal of Chemical Physics, September 2016, American Institute of Physics

    Celestino Angeli

  5. Spin density and orbital optimization in open shell systems: A rational and computationally efficient proposal

    Article • The Journal of Chemical Physics, March 2016, American Institute of Physics

    Celestino Angeli

  6. Photoionization of furan from the ground and excited electronic states

    Article • The Journal of Chemical Physics, February 2016, American Institute of Physics

    Celestino Angeli

  7. Metal-ligand delocalization and spin density in the CuCl2 and [CuCl4]2− molecules: Some insights from wave function theory

    Article • The Journal of Chemical Physics, September 2015, American Institute of Physics

    Celestino Angeli

  8. Electronic reorganization triggered by electron transfer: The intervalence charge transfer of a Fe3+/Fe2+bimetallic complex

    Article • Journal of Computational Chemistry, March 2015, Wiley

    Celestino Angeli, Dr Alex Domingo

  9. Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States

    Article • Journal of Chemical Theory and Computation, September 2014, American Chemical Society (ACS)

    Professor Francesco Tarantelli, Celestino Angeli

  10. Improving the calculation of magnetic coupling constants in MRPT methods

    Article • Journal of Computational Chemistry, July 2014, Wiley

    Celestino Angeli

  11. Beryllium Dimer: A Bond Based on Non-Dynamical Correlation

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

    Celestino Angeli

  12. Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection

    Article • Journal of Chemical Theory and Computation, June 2014, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos, Celestino Angeli

  13. Dynamical photoionization observables of the CS molecule: The role of electron correlation

    Article • The Journal of Chemical Physics, May 2014, American Institute of Physics

    Celestino Angeli

  14. Some Useful Odds and Ends From the n-Electron Valence State Perturbation Theory

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

    Celestino Angeli

  15. Charge-displacement analysis for excited states

    Article • The Journal of Chemical Physics, February 2014, American Institute of Physics

    Professor Francesco Tarantelli, Celestino Angeli

  16. Electronic structure investigation of the evanescent AtO+ion

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

    Andre Severo Pereira Gomes, Celestino Angeli

  17. Magnetic behaviour vs. structural changes in an isomeric series of binuclear copper(ii) complexes: an experimental and theoretical study

    Article • New Journal of Chemistry, January 2014, Royal Society of Chemistry

    Carmen J. Calzado, Dr Valeria Ferretti, Celestino Angeli

  18. Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model

    Article • Journal of Computational Chemistry, November 2013, Wiley

    Celestino Angeli

  19. Behavior of the Position–Spread Tensor in Diatomic Systems

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

    Celestino Angeli

  20. Dependence of the Population on the Temperature in the Boltzmann Distribution: A Simple Relation Involving the Average Energy

    Article • Journal of Chemical Education, November 2013, American Chemical Society (ACS)

    Celestino Angeli

  21. The Dalton quantum chemistry program system

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, September 2013, Wiley

    Dr Stephan P. A. Sauer, Andrew Teale, Jógvan Magnus Haugaard Olsen, Professor Hans Jørgen Aagaard Jensen, Celestino Angeli

  22. Mapping the Excited State Potential Energy Surface of a Retinal Chromophore Model with Multireference and Equation-of-Motion Coupled-Cluster Methods

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

    Celestino Angeli

  23. The Møller–Plesset perturbation revisited: origin of high-order divergences

    Article • Molecular Physics, April 2013, Taylor & Francis

    Celestino Angeli

  24. Non-orthogonal and orthogonal valence bond wavefunctions in the hydrogen molecule: the diabatic view

    Article • Molecular Physics, March 2013, Taylor & Francis

    Celestino Angeli

  25. The localization tensor for the H2 molecule: Closed formulae for the Heitler-London and related wavefunctions and comparison with full configuration interaction

    Article • The Journal of Chemical Physics, February 2013, American Institute of Physics

    Celestino Angeli

  26. Automated evaluation of matrix elements between contracted wavefunctions: A Mathematica version of the FRODO program

    Article • Computer Physics Communications, February 2013, Elsevier

    Celestino Angeli

  27. A comparison of various approaches in internally contracted multireference configuration interaction: the carbon dimer as a test case

    Article • Molecular Physics, December 2012, Taylor & Francis

    Celestino Angeli

  28. Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model

    Article • Journal of Chemical Theory and Computation, September 2012, American Chemical Society (ACS)

    Celestino Angeli

  29. Metal-to-metal charge-transfer transitions: reliable excitation energies from ab initio calculations

    Article • Theoretical Chemistry Accounts, August 2012, Springer Science + Business Media

    Dr Alex Domingo, Celestino Angeli

  30. The role of the magnetic orbitals in the calculation of the magnetic coupling constants from multireference perturbation theory methods

    Article • The Journal of Chemical Physics, July 2012, American Institute of Physics

    Celestino Angeli, Carmen J. Calzado

  31. “Caging” Anions through Crystal Engineering to Avoid Polymerization: Structural, Conformational and Theoretical Investigations of New Halocadmate [Cd2X7]3– Anions (X = Cl/Br)

    Article • European Journal of Inorganic Chemistry, February 2012, Wiley

    Celestino Angeli

  32. Excitation energies of retinal chromophores: critical role of the structural model

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Celestino Angeli

  33. A multireference perturbation theory study on the Fe2molecule: in quest of the ground state

    Article • Molecular Physics, June 2011, Taylor & Francis

    Celestino Angeli

  34. The lowest singlet states of octatetraene revisited

    Article • The Journal of Chemical Physics, May 2011, American Institute of Physics

    Celestino Angeli

  35. Temperature and composition dependence of the Soret coefficient in Lennard-Jones mixtures presenting evaporation/condensation phase transition

    Article • The Journal of Chemical Physics, March 2011, American Institute of Physics

    Celestino Angeli

  36. The electronic structure of Ullman's biradicals: an orthogonal valence bond interpretation

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

    Celestino Angeli, Carmen J. Calzado

  37. Analysis of the magnetic coupling in nitroxide organic biradicals

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

    Carmen J. Calzado, Celestino Angeli

  38. An analysis of the dynamic σ polarization in the V state of ethene

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

    Celestino Angeli

  39. Transient Diffusion within Spherical Particles: Numerical Resolution of the Maxwell−Stefan Formulation

    Article • Industrial & Engineering Chemistry Research, May 2010, American Chemical Society (ACS)

    Celestino Angeli

  40. Temperature and composition dependence of the Soret coefficient in Lennard-Jones mixtures presenting consolute critical phenomena

    Article • The Journal of Chemical Physics, March 2010, American Institute of Physics

    Celestino Angeli

  41. On the Maxwell−Stefan Approach to Diffusion: A General Resolution in the Transient Regime for One-Dimensional Systems

    Article • The Journal of Physical Chemistry B, December 2009, American Chemical Society (ACS)

    Celestino Angeli

  42. Extending the active space in multireference configuration interaction calculations of magnetic coupling constants

    Article • Theoretical Chemistry Accounts, September 2009, Springer Science + Business Media

    Carmen J. Calzado, Celestino Angeli

  43. Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited

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

    Carmen J. Calzado, Celestino Angeli

  44. A theoretical study of BeN linear chains: Variational and perturbative approaches

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

    Celestino Angeli

  45. On the controversial nature of the 1 B1u and 2 B1u states of trans-stilbene: The n-electron valence state perturbation theory approach

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

    Celestino Angeli

  46. A multireference n-electron Valence State Perturbation Theory study of the electronic spectrum of s-tetrazine

    Article • Theoretical Chemistry Accounts, April 2009, Springer Science + Business Media

    Celestino Angeli

  47. Application of a “charge-averaged” second order multireference perturbation theory strategy to the study of a model Mixed-Valence compound

    Article • Journal of Molecular Structure THEOCHEM, February 2009, Elsevier

    Celestino Angeli

  48. On the nature of the π → π* ionic excited states: The V state of ethene as a prototype

    Article • Journal of Computational Chemistry, November 2008, Wiley

    Celestino Angeli

  49. Aromaticity: an ab Initio Evaluation of the Properly Cyclic Delocalization Energy and the π-Delocalization Energy Distortivity of Benzene

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

    Celestino Angeli

  50. An ab initio multireference perturbation theory study on the manganese dimer

    Article • The Journal of Chemical Physics, June 2008, American Institute of Physics

    Celestino Angeli

  51. Can the second order multireference perturbation theory be considered a reliable tool to study mixed-valence compounds?

    Article • The Journal of Chemical Physics, May 2008, American Institute of Physics

    Celestino Angeli

  52. X-ray absorption and resonant Auger spectroscopy of O2 in the vicinity of the O 1s→σ* resonance: Experiment and theory

    Article • The Journal of Chemical Physics, February 2008, American Institute of Physics

    Celestino Angeli

  53. Influence of the interaction potential and of the temperature on the thermodiffusion (Soret) coefficient in a model system

    Article • The Journal of Chemical Physics, February 2008, American Institute of Physics

    Celestino Angeli

  54. Common Format for Quantum Chemistry Interoperability: Q5Cost Format and Library

    Article • January 2008, Springer Science + Business Media

    Celestino Angeli

  55. On the applicability of multireference second‐order perturbation theory to study weak magnetic coupling in molecular complexes

    Article • Journal of Computational Chemistry, November 2007, Wiley

    Celestino Angeli

  56. Ground states of the Mo2, W2, and CrMo molecules: A second and third order multireference perturbation theory study

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

    Celestino Angeli

  57. The problem of interoperability: A common data format for quantum chemistry codes

    Article • International Journal of Quantum Chemistry, May 2007, Wiley

    Celestino Angeli

  58. FORTRAN Interface for Code Interoperability in Quantum Chemistry:  The Q5Cost Library

    Article • Journal of Chemical Information and Modeling, May 2007, American Chemical Society (ACS)

    Celestino Angeli

  59. The Effect of the Basis-Set Superposition Error on the Calculation of Dispersion Interactions:  A Test Study on the Neon Dimer

    Article • Journal of Chemical Theory and Computation, February 2007, American Chemical Society (ACS)

    Celestino Angeli

  60. A multireference perturbation theory study on the vertical electronic spectrum of thiophene

    Article • Theoretical Chemistry Accounts, January 2007, Springer Science + Business Media

    Celestino Angeli

  61. The Calculation of the Correlation Energy in Ground and Excited States: the n–Electron Valence State Perturbation Theory Approach

    Article • January 2007, American Institute of Physics

    Celestino Angeli

  62. New perspectives in multireference perturbation theory: the n-electron valence state approach

    Article • Theoretical Chemistry Accounts, December 2006, Springer Science + Business Media

    Celestino Angeli

  63. Bond electron pair: Its relevance and analysis from the quantum chemistry point of view

    Article • Journal of Computational Chemistry, November 2006, Wiley

    Carmen J. Calzado, Celestino Angeli

  64. A computational study of salt diffusion and heat extraction in solar pond plants

    Article • Solar Energy, November 2006, Elsevier

    Celestino Angeli

  65. An application of second and third-order n-electron valence state perturbation theory to the calculation of the vertical electronic spectrum of furan

    Article • Chemical Physics Letters, August 2006, Elsevier

    Celestino Angeli

  66. A convenient decontraction procedure of internally contracted state-specific multireference algorithms

    Article • The Journal of Chemical Physics, June 2006, American Institute of Physics

    Carmen J. Calzado, Celestino Angeli

  67. The vertical electronic spectrum of pyrrole: A second and third order n-electron valence state perturbation theory study

    Article • Chemical Physics Letters, May 2006, Elsevier

    Celestino Angeli

  68. A priori complete active space self consistent field localized orbitals: an application on linear polyenes

    Article • Molecular Physics, March 2006, Taylor & Francis

    Celestino Angeli

  69. A Simple Approximate Perturbation Approach to Quasi-degenerate Systems

    Article • Theoretical Chemistry Accounts, February 2006, Springer Science + Business Media

    Celestino Angeli

  70. Third-order multireference perturbation theory: The n-electron valence state perturbation-theory approach

    Article • The Journal of Chemical Physics, February 2006, American Institute of Physics

    Celestino Angeli

  71. Developments in the n‐electron valence state perturbation theory

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

    Celestino Angeli

  72. The effect of thermodiffusion on the stability of a salinity gradient solar pond

    Article • International Journal of Heat and Mass Transfer, October 2005, Elsevier

    Celestino Angeli

  73. FRODO: a MuPAD program to calculate matrix elements between contracted wavefunctions

    Article • Computer Physics Communications, September 2005, Elsevier

    Celestino Angeli

  74. Constant-atomic-final-state filtering of dissociative states in the O1s→σ* core excitation in O2

    Article • The Journal of Chemical Physics, August 2005, American Institute of Physics

    Celestino Angeli

  75. Ab initio n-electron valence state perturbation theory study of the adiabatic transitions in carbonyl molecules: Formaldehyde, acetaldehyde, and acetone

    Article • The Journal of Chemical Physics, March 2005, American Institute of Physics

    Celestino Angeli

  76. A CASSCF theoretical study of the vibrational frequencies and structure of formaldehyde, acetaldehyde and acetone valence excited states

    Article • Journal of Molecular Structure THEOCHEM, March 2005, Elsevier

    Celestino Angeli

  77. Computer assisted generation of the matrix elements between contracted wavefunctions in a Complete Active Space scheme

    Article • Computer Physics Communications, February 2005, Elsevier

    Celestino Angeli

  78. Local orbitals for quasi-degenerate systems

    Article • Journal of Molecular Structure THEOCHEM, November 2004, Elsevier

    Carmen J. Calzado, Celestino Angeli

  79. A quasidegenerate formulation of the second order n-electron valence state perturbation theory approach

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

    Celestino Angeli

  80. Calibration of the n-electron valence state perturbation theory approach

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

    Dr Remco W.A. Havenith, Celestino Angeli

  81. A one-dimensional numerical study of the salt diffusion in a salinity-gradient solar pond

    Article • International Journal of Heat and Mass Transfer, January 2004, Elsevier

    Celestino Angeli

  82. Geometry optimization within a localized CAS-SCF approach

    Article • Chemical Physics Letters, March 2003, Elsevier

    Celestino Angeli

  83. A novel perturbation-based complete active space–self-consistent-field algorithm: Application to the direct calculation of localized orbitals

    Article • The Journal of Chemical Physics, December 2002, American Institute of Physics

    Celestino Angeli

  84. n-electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants

    Article • The Journal of Chemical Physics, November 2002, American Institute of Physics

    Celestino Angeli

  85. Multireference perturbation configuration interaction V. Third-order energy contributions in the M�ller?Plesset and Epstein?Nesbet partitions

    Article • Theoretical Chemistry Accounts, May 2002, Springer Science + Business Media

    Celestino Angeli

  86. N-electron valence state perturbation theory: a fast implementation of the strongly contracted variant

    Article • Chemical Physics Letters, December 2001, Elsevier

    Celestino Angeli

  87. Introduction of n-electron valence states for multireference perturbation theory

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

    Celestino Angeli

  88. Multireference perturbation CI IV. Selection procedure for one-electron properties

    Article • Theoretical Chemistry Accounts, January 2001, Springer Science + Business Media

    Celestino Angeli

  89. Complexation of transition metal cations (Sc+, Fe+, Cu+) by one cyanide radical ##dedicated to Professor Del Re

    Article • January 2000, Elsevier

    Celestino Angeli

  90. Quasi-diabatic and adiabatic states and potential energy curves for NaCd collisions and excimer formation

    Article • Chemical Physics, March 1996, Elsevier

    Celestino Angeli

  91. Quasi-bond orbitals from maximum-localization hybrids for ab initio CI calculations

    Article • Chemical Physics Letters, February 1995, Elsevier

    Celestino Angeli