All Stories

  1. Oligothiophene-Based Photovoltaic Materials for Organic Solar Cells: Exciton Properties by the CNDOL Fockian Approach

    Article • The Journal of Physical Chemistry A, April 2025, American Chemical Society (ACS)

    Luis Alberto Montero Cabrera

  2. Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties

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

    Luis Alberto Montero Cabrera

  3. Electronic Descriptors for Supervised Spectroscopic Predictions

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

    Luis Alberto Montero Cabrera

  4. 1,3 Dipolar Cycloaddition of Münchnones: Factors behind the Regioselectivity

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

    Luis Alberto Montero Cabrera

  5. The CNDOL Fockian with the configuration interaction of single excited wave functions to model the exciton properties of large molecular systems for photovoltaic devices

    Article • Molecular Physics, December 2022, Taylor & Francis

    Luis Alberto Montero Cabrera

  6. BitQT: a graph-based approach to the quality threshold clustering of molecular dynamics

    Article • Bioinformatics, August 2021, Oxford University Press (OUP)

    Luis Alberto Montero Cabrera

  7. MCSS-Based Predictions of Binding Mode and Selectivity of Nucleotide Ligands

    Article • Journal of Chemical Theory and Computation, March 2021, American Chemical Society (ACS)

    Luis Alberto Montero Cabrera

  8. In silico strategy for detailing the binding modes of a novel family of peptides proven as ghrelin receptor agonists

    Article • Journal of Molecular Modeling, October 2020, Springer Science + Business Media

    Luis Alberto Montero Cabrera

  9. Theoretical Evaluation of the Molecular Inclusion Process between Chlordecone and Cyclodextrins: A New Method for Mitigating the Basis Set Superposition Error in the Case of an Implicit Solvation Model

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

    Luis Alberto Montero Cabrera

  10. Role of Augmented Basis Sets and Quest for ab Initio Performance/Cost Alternative to Kohn–Sham Density Functional Theory

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

    Luis Alberto Montero Cabrera, Professor António Joaquim de Campos Varandas

  11. BitClust: Fast Geometrical Clustering of Long Molecular Dynamics Simulations

    Article • Journal of Chemical Information and Modeling, November 2019, American Chemical Society (ACS)

    Luis Alberto Montero Cabrera

  12. Quality Threshold Clustering of Molecular Dynamics: A Word of Caution

    Article • Journal of Chemical Information and Modeling, September 2019, American Chemical Society (ACS)

    Luis Alberto Montero Cabrera

  13. MCSS-based Predictions of Binding Mode and Selectivity of Nucleotide Ligands

    Article • May 2019, Cold Spring Harbor Laboratory Press

    Luis Alberto Montero Cabrera

  14. Kinetics of the condensation reaction of urea and furfural in a heterogeneous phase leading to difurfurylidenetriurea: a calorimetric study

    Article • Thermochimica Acta, December 2018, Elsevier

    Luis Alberto Montero Cabrera

  15. Geometrical distortions and charge transfer in munchnöne regio-selectivity: A conceptual density functional study

    Article • International Journal of Quantum Chemistry, July 2017, Wiley

    Luis Alberto Montero Cabrera

  16. Similarity measures between excited singlet and triplet electron densities in linear acenes: an application to singlet fission

    Article • Molecular Physics, November 2016, Taylor & Francis

    Luis Alberto Montero Cabrera, Professor António Joaquim de Campos Varandas

  17. Integrating sampling techniques and inverse virtual screening: toward the discovery of artificial peptide-based receptors for ligands

    Article • Molecular Diversity, November 2015, Springer Science + Business Media

    Luis Alberto Montero Cabrera

  18. Complexes of nitric oxide with water and imidazole

    Article • Theoretical Chemistry Accounts, July 2015, Springer Science + Business Media

    Luis Alberto Montero Cabrera

  19. Pyrrolyl–Silicon Compounds as Precursors for Donor–Acceptor Systems Stabilized by Noncovalent Interactions

    Article • The Journal of Physical Chemistry A, June 2015, American Chemical Society (ACS)

    Luis Alberto Montero Cabrera

  20. Integration of ligand and structure-based virtual screening for identification of leading anabolic steroids

    Article • The Journal of Steroid Biochemistry and Molecular Biology, November 2013, Elsevier

    Luis Alberto Montero Cabrera

  21. Electron density deformations provide new insights into the spectral shift of rhodopsins

    Article • Journal of Computational Chemistry, August 2013, Wiley

    Luis Alberto Montero Cabrera

  22. Understanding Rhodopsin Mutations Linked to the Retinitis pigmentosa Disease: a QM/MM and DFT/MRCI Study

    Article • The Journal of Physical Chemistry B, January 2012, American Chemical Society (ACS)

    Luis Alberto Montero Cabrera

  23. Electronic excitations of C60 aggregates

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

    Luis Alberto Montero Cabrera

  24. Peptides Binding Cocaine: A Strategy to Design Biomimetic Receptors

    Article • Journal of Proteomics & Bioinformatics, January 2012, OMICS Publishing Group

    Luis Alberto Montero Cabrera

  25. Anabolic and androgenic activities of 19-nor-testosterone steroids: QSAR study using quantum and physicochemical molecular descriptors

    Article • The Journal of Steroid Biochemistry and Molecular Biology, August 2011, Elsevier

    Luis Alberto Montero Cabrera

  26. Coulomb and Exchange contributions to electronic excitations of benzene aggregates

    Article • Chemical Physics Letters, January 2011, Elsevier

    Luis Alberto Montero Cabrera

  27. Influence of diosgenin structure on the polymerization kinetics of acrylamide: An experimental and theoretical approach

    Article • Journal of Molecular Structure, January 2011, Elsevier

    Luis Alberto Montero Cabrera

  28. Multiple Minima Hypersurfaces Procedures for Biomimetic Ligands Screening

    Article • January 2011, Springer Science + Business Media

    Luis Alberto Montero Cabrera

  29. Zur Lichtabsorption und Aeichromic vinyloger Furfurole

    Article • Zeitschrift für Chemie, September 2010, Wiley

    Luis Alberto Montero Cabrera

  30. Approximate quantum mechanical method for describing excitations and related properties of finite single-walled carbon nanotubes

    Article • Physical Review B, June 2010, American Physical Society (APS)

    Luis Alberto Montero Cabrera

  31. Molecular orbital model of the influence of interaction between O2 and aluminosilicate sites on the triplet–singlet energy gap and reactivity

    Article • Journal of Molecular Graphics and Modelling, June 2010, Elsevier

    Luis Alberto Montero Cabrera

  32. Interaction of brassinolide with essential amino acid residues: A theoretical approach

    Article • Journal of Molecular Graphics and Modelling, April 2010, Elsevier

    Luis Alberto Montero Cabrera

  33. Multiple minima hypersurfaces studies of aluminosilicate hydration

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

    Luis Alberto Montero Cabrera

  34. Quantum relativistic investigation about the coordination and bonding effects of different ligands on uranyl complexes

    Article • Polyhedron, February 2010, Elsevier

    Luis Alberto Montero Cabrera

  35. A DFT periodic study on the interaction between O2and cation exchanged chabazite MCHA (M = H+, Na+ or Cu+): effects in the triplet–singlet energy gap

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Luis Alberto Montero Cabrera

  36. Theoretical Study of Imidazole···NO Complexes†

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

    Luis Alberto Montero Cabrera

  37. MMH-2 as a new approach for the prediction of intermolecular interactions: the crystal packing of acetamide

    Article • CrystEngComm, January 2009, Royal Society of Chemistry

    Luis Alberto Montero Cabrera

  38. A theoretical approach to the solvation of brassinosteroids

    Article • Journal of Molecular Graphics and Modelling, January 2009, Elsevier

    Luis Alberto Montero Cabrera

  39. Interactions between simple radicals and water

    Article • Chemical Physics, November 2008, Elsevier

    Luis Alberto Montero Cabrera

  40. Chemometric and chemoinformatic analyses of anabolic and androgenic activities of testosterone and dihydrotestosterone analogues

    Article • Bioorganic & Medicinal Chemistry, June 2008, Elsevier

    Luis Alberto Montero Cabrera

  41. DFT modelling of cobalt and nickel complexes with dithiophosphinic acid

    Article • Journal of Molecular Structure THEOCHEM, June 2008, Elsevier

    Luis Alberto Montero Cabrera

  42. An Approach to Hydration of Model Silica Materials by Exploring Their Multiple Minima Hypersurfaces. The Role of Entropy of Association

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

    Luis Alberto Montero Cabrera

  43. DFT analysis of rotational barriers, 1H and 13C NMR chemical shifts in neutral and protonated furfurylidenanilines

    Article • Journal of Molecular Structure THEOCHEM, March 2008, Elsevier

    Dr David Santos-Carballal, Luis Alberto Montero Cabrera

  44. Theoretical study of m-dansylaminophenylboronic acid and their species: A sugar chemosensor

    Article • Journal of Molecular Structure THEOCHEM, March 2008, Elsevier

    Luis Alberto Montero Cabrera

  45. In silico study of the human rhodopsin and meta rhodopsin II/S-arrestin complexes: Impact of single point mutations related to retina degenerative diseases

    Article • Proteins Structure Function and Bioinformatics, January 2008, Wiley

    Luis Alberto Montero Cabrera

  46. Ab initio and matrix isolation study of the acetylene–furan dimer

    Article • Chemical Physics, January 2008, Elsevier

    Adem Tekin, Luis Alberto Montero Cabrera

  47. Foreword

    Article • International Journal of Quantum Chemistry, January 2008, Wiley

    Luis Alberto Montero Cabrera

  48. Quantum mechanical model for Maya Blue

    Article • International Journal of Quantum Chemistry, January 2008, Wiley

    Luis Alberto Montero Cabrera

  49. CNDOL: A fast and reliable method for the calculation of electronic properties of very large systems. Applications to retinal binding pocket in rhodopsin and gas phase porphine

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

    Luis Alberto Montero Cabrera

  50. Theoretical affinity order among flavonoids and amino acid residues: An approach to understand flavonoid–protein interactions

    Article • Journal of Molecular Structure THEOCHEM, October 2007, Elsevier

    Luis Alberto Montero Cabrera

  51. Validation of performances of some semiempirical Hamiltonians for predicting molecular structure calculation of natural brassinosteroids: Towards understanding their biological activity by electron exchange effects

    Article • Journal of Molecular Structure THEOCHEM, October 2007, Elsevier

    Luis Alberto Montero Cabrera

  52. Potential energy surfaces and Jahn-Teller effect on CH4⋯NO complexes

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

    Luis Alberto Montero Cabrera

  53. Effects of the 3- and 4-Methoxy and Acetamide Substituents and Solvent Environment on the Electronic Properties of N-Substituted 1,8-Naphthalimide Derivatives

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

    Luis Alberto Montero Cabrera

  54. Exploring the potential energy surfaces of association of NO with aminoacids and related organic functional groups: the role of entropy of association

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

    Luis Alberto Montero Cabrera

  55. Applying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse steroids

    Article • Journal of Computational Chemistry, January 2007, Wiley

    Luis Alberto Montero Cabrera

  56. Computational Biology in Cuba: An Opportunity to Promote Science in a Developing Country

    Article • PLoS Computational Biology, January 2007, PLOS

    Luis Alberto Montero Cabrera

  57. Furan−Formic Acid Dimers:  An ab Initio and Matrix Isolation Study

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

    Luis Alberto Montero Cabrera

  58. Computational Study of Noncovalent Complexes between Formamide and Formic Acid

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

    Luis Alberto Montero Cabrera

  59. Quantitative Structure–Activity Relationship of the 4,5α-Dihydrotestosterone Steroid Family

    Article • QSAR & Combinatorial Science, October 2006, Wiley

    Luis Alberto Montero Cabrera

  60. Ab initio modelling of crosslinking in polymers. A case of chains with furan rings

    Article • Journal of Molecular Structure THEOCHEM, September 2006, Elsevier

    Luis Alberto Montero Cabrera

  61. Effect of the Si/Al distribution on the UV–vis spectrum of propene–zeolite system. A theoretical approach

    Article • Journal of Molecular Structure THEOCHEM, September 2006, Elsevier

    Luis Alberto Montero Cabrera

  62. Bonding and solvation preferences of nickel complexes [Ni(S2PR2)2] (R=H, Me, OMe) according a natural bond orbital analysis

    Article • Journal of Molecular Structure THEOCHEM, August 2006, Elsevier

    Luis Alberto Montero Cabrera

  63. Excited state acidity of bifunctional compounds

    Article • Journal of Photochemistry and Photobiology A Chemistry, July 2006, Elsevier

    Luis Alberto Montero Cabrera

  64. Structure–activity analysis on ecdysteroids: A structural and quantum chemical approach based on two biological systems

    Article • Journal of Molecular Structure THEOCHEM, January 2006, Elsevier

    Luis Alberto Montero Cabrera

  65. Basis set superposition error in MP2 and density-functional theory: A case of methane-nitric oxide association

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

    Luis Alberto Montero Cabrera

  66. A Combined Experimental and Quantum Chemical Study on the Putative Protonophoric Activity of Thiocyanate

    Article • Biophysical Journal, September 2005, Elsevier

    Luis Alberto Montero Cabrera

  67. Noncovalent Complexes between Dimethyl Ether and Formic Acid-An Ab Initio and Matrix Isolation Study

    Article • ChemPhysChem, April 2005, Wiley

    Luis Alberto Montero Cabrera

  68. A novel in-silico approach for QSAR Studies of Anabolic and Androgenic Activities in the 17β-hydroxy-5α-androstane Steroid Family

    Article • QSAR & Combinatorial Science, March 2005, Wiley

    Luis Alberto Montero Cabrera

  69. MO-calculations on the solvation effects on the structure of natural flavonoids in aqueous and acetone phases

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

    Luis Alberto Montero Cabrera

  70. Essential amino acids interacting with flavonoids: A theoretical approach

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

    Luis Alberto Montero Cabrera

  71. 1:2 Formic Acid/Acetylene Complexes:  Ab Initio and Matrix Isolation Studies of Weakly Interacting Systems

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

    Luis Alberto Montero Cabrera

  72. Patterns of retinal light absorption related to retinitis pigmentosa mutants from in silico model structures of rhodopsin

    Article • Proteins Structure Function and Bioinformatics, June 2004, Wiley

    Luis Alberto Montero Cabrera

  73. Theoretical model of internal rotation in monosubstituted derivatives of furfural

    Article • Journal of Computational Chemistry, December 2003, Wiley

    Luis Alberto Montero Cabrera

  74. Theoretical study of flavonoids and proline interactions. Aqueous and gas phases

    Article • Journal of Molecular Structure THEOCHEM, April 2003, Elsevier

    Luis Alberto Montero Cabrera

  75. UV–Vis spectrum of simple hydrocarbons in a zeolite cavity. A supramolecular charge transfer

    Article • Chemical Physics Letters, September 2002, Elsevier

    Luis Alberto Montero Cabrera

  76. OH hydrogen abstraction reactions from alanine and glycine: A quantum mechanical approach

    Article • Journal of Computational Chemistry, January 2001, Wiley

    Dr Annia Galano, Luis Alberto Montero Cabrera

  77. Clinoptilolite–heulandite polymorphism: structural features from computer simulation

    Article • Physical Chemistry Chemical Physics, January 2000, Royal Society of Chemistry

    Dr A. Rabdel Ruiz-Salvador, Luis Alberto Montero Cabrera

  78. Multiple minima hypersurfaces of water clusters for calculations of association energy

    Article • International Journal of Quantum Chemistry, January 2000, Wiley

    Luis Alberto Montero Cabrera

  79. Single configuration interaction study on conjugated betainic chromophores based on DFT optimized geometries

    Article • Journal of Molecular Structure THEOCHEM, September 1999, Elsevier

    Luis Alberto Montero Cabrera

  80. Silicon–aluminium distribution in dehydrated calcium heulandite

    Article • Physical Chemistry Chemical Physics, January 1999, Royal Society of Chemistry

    Dr A. Rabdel Ruiz-Salvador, Luis Alberto Montero Cabrera

  81. A Theoretical Approach to Analytical Properties of 2,4-Diamino-5-phenylthiazole in Water Solution. Tautomerism and Dependence on pH

    Article • Journal of the American Chemical Society, November 1998, American Chemical Society (ACS)

    Luis Alberto Montero Cabrera

  82. Bond order weighted graphs in molecules as structure-property indices

    Article • Molecular Engineering, January 1993, Springer Science + Business Media

    Luis Alberto Montero Cabrera

  83. Theoretical approach to cationic polymerization of alkenylfurans. II. Ab initio and semiempirical study of relevant steps in the reaction mechanism

    Article • Journal of Polymer Science Part A Polymer Chemistry, November 1992, Wiley

    Dr Annia Galano, Professor Juan Raul Alvarez-Idaboy, Luis Alberto Montero Cabrera

  84. The site of radical attack at the furan ring from MNDO calculations

    Article • Die Makromolekulare Chemie Theory and Simulations, March 1992, Wiley

    Luis Alberto Montero Cabrera

  85. Theoretical models for the conformations and the protonation of triacetonamine

    Article • Journal of Computer-Aided Molecular Design, December 1990, Springer Science + Business Media

    Luis Alberto Montero Cabrera

  86. FromPPP-MO theory to all-valence electron calculations of ionic and excited states in organic molecules

    Article • International Journal of Quantum Chemistry, April 1990, Wiley

    Luis Alberto Montero Cabrera