All Stories

  1. Ion mobility–mass spectrometry of palytoxin-like compounds produced by Ostreopsis cf. ovata

    Article • Analytical and Bioanalytical Chemistry, October 2025, Springer Science + Business Media

    Jaime Rubio Martinez

  2. The multimerization pathway of the glucocorticoid receptor

    Article • Nucleic Acids Research, October 2025, Oxford University Press (OUP)

    Jaime Rubio Martinez

  3. Oleuropein Aglycone, an Olive Polyphenol, Influences Alpha-Synuclein Aggregation and Exerts Neuroprotective Effects in Different Parkinson’s Disease Models

    Article • Molecular Neurobiology, July 2025, Springer Science + Business Media

    Jaime Rubio Martinez

  4. Induction of the Inflammasome by the SARS‐CoV‐2 Accessory Protein ORF9b, Abrogated by Small‐Molecule ORF9b Homodimerization Inhibitors

    Article • Journal of Medical Virology, February 2025, Wiley

    Jaime Rubio Martinez

  5. Shedding Light on Dark Chemical Matter: The Discovery of a SARS-CoV-2 Mpro Main Protease Inhibitor through Intensive Virtual Screening and In Vitro Evaluation

    Article • International Journal of Molecular Sciences, June 2024, MDPI AG

    Jaime Rubio Martinez

  6. The Discovery of inhibitors of the SARS-CoV-2 S protein through computational drug repurposing

    Article • Computers in Biology and Medicine, March 2024, Elsevier

    Jaime Rubio Martinez

  7. Assessment of the bound conformation of bombesin to the BB1 and BB2 receptors

    Article • International Journal of Biological Macromolecules, January 2024, Elsevier

    Jaime Rubio Martinez

  8. Discovery of Hit Compounds Targeting the P4 Allosteric Site of K-RAS, Identified through Ensemble-Based Virtual Screening

    Article • Journal of Chemical Information and Modeling, October 2023, American Chemical Society (ACS)

    Jaime Rubio Martinez

  9. A Step Forward toward Selective Activation/Inhibition of Bak, a Pro-Apoptotic Member of the Bcl-2 Protein Family: Discovery of New Prospective Allosteric Sites Using Molecular Dynamics

    Article • Journal of Chemical Information and Modeling, May 2023, American Chemical Society (ACS)

    Jaime Rubio Martinez

  10. Autochthonous Peruvian Natural Plants as Potential SARS-CoV-2 Mpro Main Protease Inhibitors

    Article • Pharmaceuticals, April 2023, MDPI AG

    Jaime Rubio Martinez

  11. A hotspot for posttranslational modifications on the androgen receptor dimer interface drives pathology and anti-androgen resistance

    Article • Science Advances, March 2023, American Association for the Advancement of Science

    Jaime Rubio Martinez

  12. α4-α5 Helices on Surface of KRAS Can Accommodate Small Compounds That Increase KRAS Signaling While Inducing CRC Cell Death

    Article • International Journal of Molecular Sciences, January 2023, MDPI AG

    Jaime Rubio Martinez

  13. Shedding light on the binding mechanism of kinase inhibitors BI-2536, Volasetib and Ro-3280 with their pharmacological target PLK1

    Article • Journal of Photochemistry and Photobiology B Biology, July 2022, Elsevier

    Jaime Rubio Martinez

  14. Effects of solvents on the conformational profile of Balaram's peptide: a computational study

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Jaime Rubio Martinez

  15. Molecular dynamics simulations of an α-synuclein NAC domain fragment with a ff14IDPSFF IDP-specific force field suggest β-sheet intermediate states of fibrillation

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Jaime Rubio Martinez

  16. Discovery of Diverse Natural Products as Inhibitors of SARS-CoV-2 Mpro Protease through Virtual Screening

    Article • Journal of Chemical Information and Modeling, November 2021, American Chemical Society (ACS)

    Jaime Rubio Martinez

  17. Unravelling Constant pH Molecular Dynamics in Oligopeptides with Explicit Solvation Model

    Article • Polymers, September 2021, MDPI AG

    Jaime Rubio Martinez

  18. Fragment dissolved molecular dynamics: a systematic and efficient method to locate binding sites

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

    Jaime Rubio Martinez

  19. On the Use of the Discrete Constant pH Molecular Dynamics to Describe the Conformational Space of Peptides

    Article • Polymers, December 2020, MDPI AG

    Jaime Rubio Martinez

  20. Molecular Determinants for the Activation/Inhibition of Bak Protein by BH3 Peptides

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

    Jaime Rubio Martinez

  21. Multigram scale synthesis of polycyclic lactones and evaluation of antitumor and other biological properties

    Article • European Journal of Medicinal Chemistry, January 2020, Elsevier

    Jaime Rubio Martinez

  22. Toward understanding calmodulin plasticity by molecular dynamics

    Article • Future Medicinal Chemistry, May 2019, Future Science

    Jaime Rubio Martinez

  23. Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors

    Article • PLOS One, March 2019, PLOS

    Jaime Rubio Martinez

  24. The first theoretical structure for the K-Ras/Calmodulin complex

    Article • PLoS Computational Biology, October 2018, PLOS

    Jaime Rubio Martinez

  25. Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors

    Article • May 2018, Cold Spring Harbor Laboratory Press

    Jaime Rubio Martinez

  26. Exploring potential energy surfaces with gentlest ascent dynamics in combination with the shrinking dimer method and Newtonian dynamics

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

    Jaime Rubio Martinez

  27. Substituted tetrahydroisoquinolines: synthesis, characterization, antitumor activity and other biological properties

    Article • European Journal of Medicinal Chemistry, February 2018, Elsevier

    Jaime Rubio Martinez

  28. A multistep docking and scoring protocol for congeneric series: Implementation on kinase DFG-out type II inhibitors

    Article • Future Medicinal Chemistry, January 2018, Future Science

    Jaime Rubio Martinez

  29. Effect of the solvent on the conformational behavior of the alanine dipeptide deduced from MD simulations

    Article • Journal of Molecular Graphics and Modelling, November 2017, Elsevier

    Jaime Rubio Martinez

  30. Identification of Potential Small Molecule Binding Pockets in p38α MAP Kinase

    Article • Journal of Chemical Information and Modeling, September 2017, American Chemical Society (ACS)

    Jaime Rubio Martinez

  31. Binding of the anticancer drug BI-2536 to human serum albumin. A spectroscopic and theoretical study

    Article • Journal of Photochemistry and Photobiology B Biology, July 2017, Elsevier

    Jaime Rubio Martinez

  32. Assessment of the Sampling Performance of Multiple-Copy Dynamics versus a Unique Trajectory

    Article • Journal of Chemical Information and Modeling, September 2016, American Chemical Society (ACS)

    Jaime Rubio Martinez

  33. Insight into the Binding of DFG-out Allosteric Inhibitors to B-Raf Kinase Using Molecular Dynamics and Free Energy Calculations

    Article • Current Computer - Aided Drug Design, September 2015, Bentham Science Publishers

    Jaime Rubio Martinez

  34. One-pot synthesis of 4-aminated pyrrolo[2,3-d]pyrimidines from alkynylpyrimidines under metal-catalyst-free conditions

    Article • Tetrahedron, February 2015, Elsevier

    Jaime Rubio Martinez

  35. Molecular Topology Applied to the Discovery of 1-Benzyl-2-(3-fluorophenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrole-5-one as a Non-Ligand-Binding-Pocket Antiandrogen

    Article • Journal of Chemical Information and Modeling, October 2014, American Chemical Society (ACS)

    Jaime Rubio Martinez

  36. Molecular dynamics analysis of the interaction between the human BCL6 BTB domain and its SMRT, NcoR and BCOR corepressors: The quest for a consensus dynamic pharmacophore

    Article • Journal of Molecular Graphics and Modelling, May 2014, Elsevier

    Jaime Rubio Martinez

  37. Design of an interface peptide as new inhibitor of human glucose-6-phosphate dehydrogenase

    Article • Journal of Molecular Graphics and Modelling, April 2014, Elsevier

    Jaime Rubio Martinez

  38. Microwave-Assisted Synthesis of Substituted Pyrrolo[2,3-d]pyrimidines

    Article • European Journal of Organic Chemistry, January 2014, Wiley

    Jaime Rubio Martinez

  39. Atomic Level Rendering of DNA-Drug Encounter

    Article • Biophysical Journal, January 2014, Elsevier

    Jaime Rubio Martinez

  40. Structure-based approach to the design of BakBH3 mimetic peptides with increased helical propensity

    Article • Journal of Molecular Modeling, July 2013, Springer Science + Business Media

    Jaime Rubio Martinez

  41. Structural analysis of the inhibition of APRIL by TACI and BCMA through molecular dynamics simulations

    Article • Journal of Molecular Graphics and Modelling, February 2013, Elsevier

    Jaime Rubio Martinez

  42. A benchmark calculation for the fuzzy c-means clustering algorithm: initial memberships

    Article • Journal of Mathematical Chemistry, August 2012, Springer Science + Business Media

    Jaime Rubio Martinez

  43. Molecular Determinants of Bim(BH3) Peptide Binding to Pro-Survival Proteins

    Article • Journal of Chemical Information and Modeling, August 2012, American Chemical Society (ACS)

    Jaime Rubio Martinez

  44. Diphenyl Urea Derivatives as Inhibitors of Transketolase: A Structure-Based Virtual Screening

    Article • PLOS One, March 2012, PLOS

    Jaime Rubio Martinez

  45. Cyclin-dependent kinases 4 and 6 control tumor progression and direct glucose oxidation in the pentose cycle

    Article • Metabolomics, July 2011, Springer Science + Business Media

    Jaime Rubio Martinez

  46. Rational Design of New Class of BH3-Mimetics As Inhibitors of the Bcl-xLProtein

    Article • Journal of Chemical Information and Modeling, June 2011, American Chemical Society (ACS)

    Jaime Rubio Martinez

  47. The Methylerythritol Phosphate (MEP) Pathway for Isoprenoid Biosynthesis as a Target for the Development of New Drugs Against Tuberculosis

    Article • Current Medicinal Chemistry, March 2011, Bentham Science Publishers

    Jaime Rubio Martinez

  48. Predicting binding energies of CDK6 inhibitors in the hit-to-lead process

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

    Jaime Rubio Martinez

  49. Design of novel ligands of CDP-methylerythritol kinase by mimicking direct protein-protein and solvent-mediated interactions

    Article • Journal of Molecular Recognition, March 2010, Wiley

    Jaime Rubio Martinez

  50. RED: A Set of Molecular Descriptors Based on Rényi Entropy

    Article • Journal of Chemical Information and Modeling, November 2009, American Chemical Society (ACS)

    Jaime Rubio Martinez

  51. Homology modeling of Mycobacterium tuberculosis 2C-methyl-d-erythritol-4-phosphate cytidylyltransferase, the third enzyme in the MEP pathway for isoprenoid biosynthesis

    Article • Journal of Molecular Modeling, November 2009, Springer Science + Business Media

    Jaime Rubio Martinez

  52. Corrigendum to “Homology modeling of human transketolase: Description of critical sites useful for drug design and study of the cofactor binding mode” [J. Mol. Graph. Model. 27 (2009) 723–734]

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

    Jaime Rubio Martinez

  53. Analysis of the basis set and correlation effects on the computation of molecular polarizabilities using molecular polarization maps

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

    Jaime Rubio Martinez

  54. Mimicking direct protein–protein and solvent-mediated interactions in the CDP-methylerythritol kinase homodimer: a pharmacophore-directed virtual screening approach

    Article • Journal of Molecular Modeling, February 2009, Springer Science + Business Media

    Jaime Rubio Martinez

  55. Homology modeling of human Transketolase: Description of critical sites useful for drug design and study of the cofactor binding mode

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

    Jaime Rubio Martinez

  56. Conformationally Restricted Hydantoin-Based Peptidomimetics as Inhibitors of Caspase-3 with Basic Groups Allowed at the S3 Enzyme Subsite

    Article • ChemMedChem, June 2008, Wiley

    Jaime Rubio Martinez

  57. Protein-protein recognition as a first step towards the inhibition of XIAP and Survivin anti-apoptotic proteins

    Article • Journal of Molecular Recognition, April 2008, Wiley

    Jaime Rubio Martinez

  58. Comparative Evaluation of MMPBSA and XSCORE To Compute Binding Free Energy in XIAP−Peptide Complexes

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

    Jaime Rubio Martinez

  59. Pseudometrics from three-positive semidefinite similarities

    Article • Fuzzy Sets and Systems, September 2006, Elsevier

    Jaime Rubio Martinez

  60. Reducing CDK4/6-p16INK4a interface. Computational alanine scanning of a peptide bound to CDK6 protein

    Article • Proteins Structure Function and Bioinformatics, February 2006, Wiley

    Jaime Rubio Martinez

  61. Assessment of the performance of cluster analysis grouping using pharmacophores as molecular descriptors

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

    Jaime Rubio Martinez

  62. Synthesis and evaluation of diverse analogs of amygdalin as potential peptidomimetics of peptide T

    Article • Bioorganic & Medicinal Chemistry Letters, March 2005, Elsevier

    Jaime Rubio Martinez

  63. Molecular dynamics study of peptide segments of the BH3 domain of the proapoptotic proteins Bak, Bax, Bid and Hrk bound to the Bcl-xLand Bcl-2 proteins

    Article • Journal of Computer-Aided Molecular Design, January 2004, Springer Science + Business Media

    Jaime Rubio Martinez

  64. Structural Analysis of the Inhibition of Cdk4 and Cdk6 by p16INK4athrough Molecular Dynamics Simulations

    Article • Journal of Biomolecular Structure and Dynamics, December 2002, Taylor & Francis

    Jaime Rubio Martinez

  65. The aluminium–acetylene interaction: structure, coordination modes, vibrational frequencies and hyperfine coupling constants. The density functional point of view

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

    Jaime Rubio Martinez

  66. Article • Journal of Mathematical Chemistry, January 1999, Springer Science + Business Media

    Jaime Rubio Martinez

  67. Analysis of the convergence of the general coupling operator method for one-configuration-type wave functions

    Article • Journal of Computational Chemistry, February 1998, Wiley

    Jaime Rubio Martinez

  68. Localized orbitals in nonmetallic ring systems

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

    Jaime Rubio Martinez

  69. Direct determination of localized Hartree–Fock orbitals as a step toward N scaling procedures

    Article • The Journal of Chemical Physics, December 1997, American Institute of Physics

    Jaime Rubio Martinez

  70. On the bonding mechanism of CO to Pt(111) and its effect on the vibrational frequency of chemisorbed CO

    Article • Surface Science, April 1997, Elsevier

    Jaime Rubio Martinez

  71. Ab initio cluster model study of geometry and bonding character of atomic nitrogen chemisorbed on the Cu(100) and Ag(100) surfaces

    Article • Surface Science, March 1997, Elsevier

    Jaime Rubio Martinez

  72. Ab Initio Study of the Magnetic Coupling in Na6Fe2S6

    Article • The Journal of Physical Chemistry A, February 1997, American Chemical Society (ACS)

    Jaime Rubio Martinez

  73. Density functional potential energy hypersurface of protonated ozone: A comparison between different gradient-corrected nonlocal functionals

    Article • International Journal of Quantum Chemistry, January 1997, Wiley

    Jaime Rubio Martinez

  74. Using full-CI algorithms in Bethe-Goldstone-type expansions of the correlation energy

    Article • International Journal of Quantum Chemistry, January 1997, Wiley

    Jaime Rubio Martinez

  75. Consequences of chemical bonding on the adiabaticity of gas-surface reactions

    Article • Journal of Molecular Structure THEOCHEM, November 1996, Elsevier

    Jaime Rubio Martinez

  76. The importance of correlation effects on the bonding of atomic oxygen on Pt(111)

    Article • The Journal of Chemical Physics, October 1996, American Institute of Physics

    Jaime Rubio Martinez

  77. Adiabatic and diabatic representations of potential energy curves for the (NaRb)+ system

    Article • Chemical Physics Letters, October 1996, Elsevier

    Jaime Rubio Martinez

  78. Active sites of Pt surfaces from ab initio cluster model molecular electrostatic potential maps

    Article • Electrochimica Acta, July 1996, Elsevier

    Jaime Rubio Martinez

  79. Ab initioelectronic structure of PtH+, PtH, Pt2, and Pt2H from a one‐electron pseudopotential approach

    Article • The Journal of Chemical Physics, June 1996, American Institute of Physics

    Jaime Rubio Martinez

  80. Calculation of proton affinities and absolute gas basicities of X3 group VI triatomics: a density functional study

    Article • Journal of the Chemical Society Faraday Transactions, January 1996, Royal Society of Chemistry

    Jaime Rubio Martinez

  81. Origin of magnetic coupling inLa2CuO4

    Article • January 1996, American Physical Society (APS)

    Jaime Rubio Martinez

  82. Origin of the Large N 1s Binding Energy in X-ray Photoelectron Spectra of Calcined Carbonaceous Materials

    Article • Journal of the American Chemical Society, January 1996, American Chemical Society (ACS)

    Jaime Rubio Martinez

  83. An efficient improvement of the string-based direct selected CI algorithm

    Article • Theoretica Chimica Acta, November 1995, Springer Science + Business Media

    Jaime Rubio Martinez

  84. Origin of the vibrational shift of CO chemisorbed on Pt(111)

    Article • October 1995, American Physical Society (APS)

    Jaime Rubio Martinez

  85. Performance of correlation functionals inab initiochemisorption cluster-model calculations: Alkali metals on Si(111)

    Article • October 1995, American Physical Society (APS)

    Jaime Rubio Martinez

  86. Nature of bonding of alkali metals to Si(111)

    Article • January 1995, American Physical Society (APS)

    Jaime Rubio Martinez

  87. Bonding geometry and mechanism of NO adsorbed on Cu2O(111): NO activation by Cu+ cations

    Article • The Journal of Chemical Physics, December 1994, American Institute of Physics

    Jaime Rubio Martinez

  88. Energy partitioning using two-electron average matrices

    Article • Chemical Physics Letters, May 1994, Elsevier

    Jaime Rubio Martinez

  89. Bonding of atomic oxygen to Cu(100) and Ag(100) surfaces: a study of the nature of the interaction

    Article • Surface Science, April 1994, Elsevier

    Jaime Rubio Martinez

  90. Cluster model description of the chemisorption bond: effect of the cluster model electronic state

    Article • Surface Science, March 1994, Elsevier

    Jaime Rubio Martinez

  91. The analysis of the chemisorption bond from uncorrelated and correlated cluster model wave functions

    Article • The Journal of Chemical Physics, February 1994, American Institute of Physics

    Jaime Rubio Martinez

  92. The full-CI energy of the NH3 molecule in a DZP basis set

    Article • Chemical Physics Letters, February 1994, Elsevier

    Jaime Rubio Martinez

  93. Electronic and geometrical structures of Pt3 and Pt4. An ab initio one-electron proposal

    Article • Chemical Physics Letters, January 1994, Elsevier

    Jaime Rubio Martinez

  94. Basis-Modified hydrogen atoms as embedding atoms inab initio chemisorption cluster model calculations on Si surfaces

    Article • Journal of Computational Chemistry, December 1993, Wiley

    Jaime Rubio Martinez

  95. Bonding of atomic oxygen to Cu(100) and Ag(100) surfaces: a theoretical comparative study

    Article • Surface Science, November 1993, Elsevier

    Jaime Rubio Martinez

  96. The ionicity of halogens chemisorbed on mercury revisited

    Article • Journal of Electroanalytical Chemistry, November 1993, Elsevier

    Jaime Rubio Martinez

  97. The orthogonal valence bond interpretation of ab initio chemisorption cluster model wavefunctions

    Article • Chemical Physics, November 1993, Elsevier

    Jaime Rubio Martinez

  98. The cluster model configuration interaction approach to the study of chemisorption on metal and semiconductor surfaces

    Article • Journal of Molecular Structure THEOCHEM, November 1993, Elsevier

    Jaime Rubio Martinez

  99. The nature of the chemical bond in simple oxides: A theoretical journey from the ionic model to the ab initio configuration interaction approach

    Article • The Journal of Chemical Physics, July 1993, American Institute of Physics

    Jaime Rubio Martinez

  100. Madelung fields from optimized point charges forab initiocluster model calculations on ionic systems

    Article • Journal of Computational Chemistry, June 1993, Wiley

    Jaime Rubio Martinez

  101. Size-consistent selected configuration interaction calculations. A few tests of efficiency

    Article • Chemical Physics Letters, June 1993, Elsevier

    Jaime Rubio Martinez

  102. Ab initiovalence-bond cluster model for ionic solids: Alkaline-earth oxides

    Article • March 1993, American Physical Society (APS)

    Jaime Rubio Martinez

  103. Evidence for two different bonding mechanisms of Al on Si(111)

    Article • January 1993, American Physical Society (APS)

    Jaime Rubio Martinez

  104. A numerical test on the size consistency of some multireference configuration interaction approaches

    Article • Chemical Physics Letters, December 1992, Elsevier

    Jaime Rubio Martinez

  105. The nature of the bonding of atomic Al to Si(111): is there a specific site-bond relationship?

    Article • Surface Science, September 1992, Elsevier

    Jaime Rubio Martinez

  106. Quasi-classical trajectory study of the dynamics of the reaction O(3P)+CS2(X1∑+g)→CS(X1∑+)+SO(X3∑−) using two model potential energy surfaces

    Article • Chemical Physics, April 1992, Elsevier

    Jaime Rubio Martinez

  107. Reliability of atomic natural orbital basis sets in calculations involving pseudopotentials

    Article • Journal of Computational Chemistry, March 1992, Wiley

    Jaime Rubio Martinez

  108. Treating large intermediate spaces in the CIPSI method through a direct selected CI algorithm

    Article • Theoretica Chimica Acta, January 1992, Springer Science + Business Media

    Jaime Rubio Martinez

  109. An analysis of 3d correlation effects in the bonding of atomic oxygen to Cu(100)

    Article • The Journal of Chemical Physics, September 1991, American Institute of Physics

    Jaime Rubio Martinez

  110. Selected versus complete configuration interaction expansions

    Article • The Journal of Chemical Physics, August 1991, American Institute of Physics

    Jaime Rubio Martinez

  111. Effect of electron correlation on the electrostatic potential distribution of molecules

    Article • Journal of the American Chemical Society, July 1991, American Chemical Society (ACS)

    Jaime Rubio Martinez

  112. Differential correlation effects in chemisorption cluster model calculations: an FCI study

    Article • Chemical Physics Letters, June 1991, Elsevier

    Jaime Rubio Martinez

  113. An ab initio study of the collinear reaction of Fe+ (4F) and Fe+ (6D) with H2

    Article • The Journal of Chemical Physics, March 1991, American Institute of Physics

    Jaime Rubio Martinez

  114. On the potential energy surface for collinear OH+2 (4Σ−)

    Article • The Journal of Chemical Physics, March 1991, American Institute of Physics

    Jaime Rubio Martinez

  115. The effect of dynamical correlation on the valence wavefunction of molecules: Dressed complete active space self-consistent field calculations

    Article • Chemical Physics, November 1990, Elsevier

    Jaime Rubio Martinez

  116. On the performance of atomic natural orbital basis sets: A full configuration interaction study

    Article • The Journal of Chemical Physics, October 1990, American Institute of Physics

    Jaime Rubio Martinez

  117. Chemisorption of group-III metals on the Si(111) and Ge(111) surfaces: Anab initiostudy

    Article • September 1990, American Physical Society (APS)

    Jaime Rubio Martinez

  118. Electronic structure of Rh, RhH, and Rh2 as derived from ab initio (configuration interaction) calculations

    Article • The Journal of Chemical Physics, August 1990, American Institute of Physics

    Jaime Rubio Martinez

  119. Reliability of one‐electron approaches in chemisorption cluster model studies: Role of core‐polarization and core–valence correlation effects

    Article • The Journal of Chemical Physics, August 1990, American Institute of Physics

    Jaime Rubio Martinez

  120. Ab initio study of the ground and low‐lying states of FeH

    Article • The Journal of Chemical Physics, February 1990, American Institute of Physics

    Jaime Rubio Martinez

  121. Non-empirical cluster-model study of the relaxation of (111) surfaces of C, Si, Ge

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

    Jaime Rubio Martinez

  122. Taking into account non-dynamical correlation effects in ab initio chemisorption cluster model calculations

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

    Jaime Rubio Martinez

  123. Ab initio self‐consistent field and configuration interaction study of Cu5O and Ag5O as models for oxygen chemisorption on Cu(100) and Ag(100)

    Article • The Journal of Chemical Physics, November 1989, American Institute of Physics

    Jaime Rubio Martinez

  124. Neutral versus ionic interactions in ab initio chemisorption cluster model calculations: halogens on mercury

    Article • Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, August 1989, Elsevier

    Jaime Rubio Martinez

  125. Ground and low‐lying states of FeH+ as derived from ab initio self‐consistent field and configuration interaction calculations

    Article • The Journal of Chemical Physics, June 1989, American Institute of Physics

    Jaime Rubio Martinez

  126. Ab initio cluster model approach to the chemisorption on mercury

    Article • Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, March 1989, Elsevier

    Jaime Rubio Martinez

  127. Doublet instability and the molecular structure of AlO2

    Article • Journal of Computational Chemistry, December 1988, Wiley

    Jaime Rubio Martinez

  128. Approximate natural orbitals and the convergence of a second order multireference many‐body perturbation theory (CIPSI) algorithm

    Article • The Journal of Chemical Physics, November 1988, American Institute of Physics

    Jaime Rubio Martinez

  129. Chemisorption of atomic aluminum on Si(111): Evidence for an adsorbate-induced relaxation based onab initiocluster-model calculations

    Article • November 1988, American Physical Society (APS)

    Jaime Rubio Martinez

  130. Molecular structure and vibrational frequencies of AlxOy (x=1,2; y⩽3) derived from ab initio calculations

    Article • Chemical Physics Letters, March 1988, Elsevier

    Jaime Rubio Martinez

  131. On the inversion barriers of group 15 tricoordinate hydrides and halides: An ab initio study using analytical gradients

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

    Jaime Rubio Martinez

  132. Ab initio cluster model approach to the chemisorption of hydrogen on mercury

    Article • Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, February 1988, Elsevier

    Jaime Rubio Martinez

  133. The role of d electrons in ab initio chemisorption cluster model calculations. Atomic hydrogen on Cu(100) and Ag(100)

    Article • Solid State Communications, February 1988, Elsevier

    Jaime Rubio Martinez

  134. Dynamical and nondynamical correlation effects inabinitiochemisorption cluster model calculations. Ground and low lying states of H on Cu(100) and Ag(100)

    Article • The Journal of Chemical Physics, January 1988, American Institute of Physics

    Jaime Rubio Martinez

  135. Mixed pseudo-potential approach to the on-top chemisorption of atomic hydrogen on the (100) silver surface

    Article • Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, September 1987, Elsevier

    Jaime Rubio Martinez

  136. The molecular structure of bicyclo[1.1.0]tetraarsane from ab initio calculations using analytical gradients

    Article • Journal of Molecular Structure THEOCHEM, April 1987, Elsevier

    Jaime Rubio Martinez

  137. Theoretical evidence for two geometrical isomers of silver oxide (AgO2)

    Article • Journal of the American Chemical Society, December 1986, American Chemical Society (ACS)

    Jaime Rubio Martinez

  138. Nonempirical cluster-model study of the chemisorption of atomic hydrogen on the (111) surface of diamondlike crystals

    Article • November 1986, American Physical Society (APS)

    Jaime Rubio Martinez

  139. Energy levels in the jj coupling scheme

    Article • Journal of Chemical Education, June 1986, American Chemical Society (ACS)

    Jaime Rubio Martinez

  140. Convergence of a multireference second-order mbpt method (CIPSI) using a zero-order wavefunction derived from an MS SCF calculation

    Article • Chemical Physics Letters, April 1986, Elsevier

    Professor Juan J. Novoa, Jaime Rubio Martinez

  141. Interpretation of the chemisorption bond based in the partitioning energy scheme in the RHF-MINDO/3 method: Adatoms on graphite

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

    Jaime Rubio Martinez

  142. The effect of electron correlation in the interaction of atomic hydrogen with Ben clusters 3≤n≤7

    Article • The Journal of Chemical Physics, March 1986, American Institute of Physics

    Jaime Rubio Martinez

  143. Vibrational frequencies of halogens adsorbed on Ag (100) based on ab initio cluster model calculations

    Article • Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, March 1986, Elsevier

    Jaime Rubio Martinez

  144. Ab initio study of the superoxides of Group 13 metals

    Article • The Journal of Physical Chemistry B, January 1986, American Chemical Society (ACS)

    Jaime Rubio Martinez

  145. Molecular structure, vibrational frequencies and ionization potential of tin dihalides

    Article • Chemical Physics Letters, January 1986, Elsevier

    Jaime Rubio Martinez

  146. An ab initio study of the interaction of atomic hydrogen with cluster models simulating the (100) and (110) silver surfaces

    Article • Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, December 1985, Elsevier

    Jaime Rubio Martinez

  147. A theoretical study of relaxation and reconstruction of the (111) surface of diamond

    Article • Surface Science, October 1985, Elsevier

    Jaime Rubio Martinez

  148. On the use of frozen orbitals in molecular orbital cluster calculations: Cl on Si(111)

    Article • Chemical Physics Letters, October 1985, Elsevier

    Jaime Rubio Martinez

  149. Cu as a one-electron atom: Molecular structure and dissociation energy of CuOH

    Article • Chemical Physics Letters, September 1985, Elsevier

    Jaime Rubio Martinez

  150. Ab initiocluster-model study of the on-top chemisorption of F and Cl on Si(111) and Ge(111) surfaces

    Article • June 1985, American Physical Society (APS)

    Jaime Rubio Martinez

  151. MINDO/3 potential energy surface for hydrogen-graphite system: Active sites and migration

    Article • Surface Science, January 1985, Elsevier

    Jaime Rubio Martinez

  152. Molecular structure of copper(I) hydroxide and copper hydroxide(1-) (Cu(OH)2-). An ab initio study

    Article • The Journal of Physical Chemistry B, October 1984, American Chemical Society (ACS)

    Jaime Rubio Martinez

  153. Theoretical analysis of bonding in monomeric and polymeric C5H5M compounds

    Article • Organometallics, May 1984, American Chemical Society (ACS)

    Jaime Rubio Martinez

  154. Ab initio molecular structure of Xn,H2n, compounds, (X = Si, Ge, Sn; n = 3, 4)

    Article • Journal of Molecular Structure THEOCHEM, January 1984, Elsevier

    Jaime Rubio Martinez