All Stories

  1. Hierarchies of quantum chemical descriptors induced by statistical analyses of domain occupation number operators

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, December 2019, Wiley

    Professor Ángel Martín Pendás

  2. Bond Order Densities in Real Space

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

    Professor Ángel Martín Pendás

  3. Laplacian of the Hamiltonian Kinetic Energy Density as an Indicator of Binding and Weak Interactions

    Article • ChemPhysChem, December 2019, Wiley

    Professor Ángel Martín Pendás

  4. Assessing the Reversed Exponential Decay of the Electrical Conductance in Molecular Wires: The Undeniable Effect of Static Electron Correlation

    Article • Nano Letters, September 2019, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  5. Exotic Bonding Regimes Uncovered in Excited States

    Article • Chemistry - A European Journal, August 2019, Wiley

    Professor Ángel Martín Pendás

  6. Tetrel Interactions from an Interacting Quantum Atoms Perspective

    Article • Molecules, June 2019, MDPI AG

    Professor Ángel Martín Pendás

  7. Quantum Chemical Topology as a Theory of Open Quantum Systems

    Article • Journal of Chemical Theory and Computation, January 2019, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  8. A first step towards quantum energy potentials of electron pairs

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

    Professor Ángel Martín Pendás

  9. Anti-ohmic single molecule electron transport: is it feasible?

    Article • Nanoscale Advances, January 2019, Royal Society of Chemistry

    Professor Ángel Martín Pendás

  10. Electron-pair bonding in real space. Is the charge-shift family supported?

    Article • Chemical Communications, January 2019, Royal Society of Chemistry

    Professor Ángel Martín Pendás

  11. Partition of electronic excitation energies: the IQA/EOM-CCSD method

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

    Professor Ángel Martín Pendás

  12. Reply to the ‘Comment on “Decoding real space bonding descriptors in valence bond language”’ by S. Shaik, P. Hiberty and D. Danovich, Phys. Chem. Chem. Phys., 2019, 21, DOI: 10.1039/C8CP07225F

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

    Professor Ángel Martín Pendás

  13. A chemical theory of topological insulators

    Article • Chemical Communications, January 2019, Royal Society of Chemistry

    Professor Ángel Martín Pendás

  14. Fluorine conformational effects characterized by energy decomposition analysis

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

    Professor Ángel Martín Pendás

  15. On Electrostatics, Covalency, and Chemical Dashes: Physical Interactions versus Chemical Bonds

    Article • Chemistry - A European Journal, November 2018, Wiley

    Professor Ángel Martín Pendás

  16. Stability and trans Influence in Fluorinated Gold(I) Coordination Compounds

    Article • European Journal of Inorganic Chemistry, October 2018, Wiley

    Professor Ángel Martín Pendás

  17. Quantitative Electron Delocalization in Solids from Maximally Localized Wannier Functions

    Article • Journal of Chemical Theory and Computation, August 2018, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  18. Dative and Electron-Sharing Bonding in C2 F4

    Article • Chemistry - A European Journal, June 2018, Wiley

    Professor Ángel Martín Pendás

  19. Real-Space In Situ Bond Energies: Toward A Consistent Energetic Definition of Bond Strength

    Article • Chemistry - A European Journal, June 2018, Wiley

    Professor Ángel Martín Pendás

  20. Application of the Interacting Quantum Atoms Approach to the S66 and Ionic-Hydrogen-Bond Datasets for Noncovalent Interactions

    Article • ChemPhysChem, February 2018, Wiley

    Professor Ángel Martín Pendás

  21. Beryllium Bonding in the Light of Modern Quantum Chemical Topology Tools

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

    Professor Ángel Martín Pendás

  22. Decoding real space bonding descriptors in valence bond language

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Professor Ángel Martín Pendás

  23. Real space bond orders are energetic descriptors

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Professor Ángel Martín Pendás

  24. Revitalizing the concept of bond order through delocalization measures in real space

    Article • Chemical Science, January 2018, Royal Society of Chemistry

    Professor Ángel Martín Pendás

  25. From quantum fragments to Lewis structures: electron counting in position space

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Professor Ángel Martín Pendás

  26. Cover Feature: Where Does Electron Correlation Lie? Some Answers from a Real Space Partition (ChemPhysChem 24/2017)

    Article • ChemPhysChem, December 2017, Wiley

    Professor Ángel Martín Pendás

  27. Where Does Electron Correlation Lie? Some Answers from a Real Space Partition

    Article • ChemPhysChem, November 2017, Wiley

    Professor Ángel Martín Pendás

  28. Hydrogen-Bond Weakening through π Systems: Resonance-Impaired Hydrogen Bonds (RIHB)

    Article • Chemistry - A European Journal, October 2017, Wiley

    Professor Ángel Martín Pendás, Eduardo Romero-Montalvo

  29. Electron sharing and localization in real space for the Mott transition from 1RDMFT periodic calculations

    Article • Theoretical Chemistry Accounts, August 2017, Springer Science + Business Media

    Professor Ángel Martín Pendás

  30. Performance of the RI and RIJCOSX approximations in the topological analysis of the electron density

    Article • Theoretical Chemistry Accounts, April 2017, Springer Science + Business Media

    Professor Ángel Martín Pendás

  31. Chemical bonding in excited states: Energy transfer and charge redistribution from a real space perspective

    Article • Journal of Computational Chemistry, March 2017, Wiley

    Professor Ángel Martín Pendás

  32. A multipolar approach to the interatomic covalent interaction energy

    Article • Journal of Computational Chemistry, February 2017, Wiley

    Professor Ángel Martín Pendás

  33. The bifunctional catalytic role of water clusters in the formation of acid rain

    Article • Chemical Communications, January 2017, Royal Society of Chemistry

    Professor Ángel Martín Pendás, Eduardo Romero-Montalvo

  34. An unexpected bridge between chemical bonding indicators and electrical conductivity through the localization tensor

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

    Professor Ángel Martín Pendás

  35. Cooperative and anticooperative effects in resonance assisted hydrogen bonds in merged structures of malondialdehyde

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

    Professor Ángel Martín Pendás, Eduardo Romero-Montalvo

  36. Energy Partition Analyses: Symmetry-Adapted Perturbation Theory and Other Techniques

    Article • January 2017, Elsevier

    Professor Ángel Martín Pendás

  37. Structural effects of trifluoromethylation and fluorination in gold(i) BIPHEP fluorothiolates

    Article • New Journal of Chemistry, January 2017, Royal Society of Chemistry

    Professor Ángel Martín Pendás

  38. π-Backbonding and non-covalent interactions in the JohnPhos and polyfluorothiolate complexes of gold(i)

    Article • Dalton Transactions, January 2017, Royal Society of Chemistry

    Professor Ángel Martín Pendás

  39. Partitioning the DFT exchange-correlation energy in line with the interacting quantum atoms approach

    Article • Theoretical Chemistry Accounts, June 2016, Springer Science + Business Media

    Professor Ángel Martín Pendás

  40. How Electronic Excitation Can be Used to Inhibit Some Mechanisms Associated to Substituent Effects

    Article • ChemPhysChem, June 2016, Wiley

    Professor Ángel Martín Pendás

  41. Decay Rate of Correlated Real-Space Delocalization Measures: Insights into Chemical Bonding and Mott Transitions from Hydrogen Chains

    Article • Journal of Chemical Theory and Computation, June 2016, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  42. Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities

    Article • Journal of Computational Chemistry, May 2016, Wiley

    Professor Ángel Martín Pendás

  43. Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)

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

    Professor Ángel Martín Pendás

  44. Hydrogen bond cooperativity and anticooperativity within the water hexamer

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

    Professor Ángel Martín Pendás, Eduardo Romero-Montalvo

  45. Decay rate of real space delocalization measures: a comparison between analytical and test systems

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

    Professor Ángel Martín Pendás

  46. Emergent Scalar and Vector Fields in Quantum Chemical Topology

    Article • January 2016, Springer Science + Business Media

    Professor Ángel Martín Pendás

  47. The nature of resonance-assisted hydrogen bonds: a quantum chemical topology perspective

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

    Professor Ángel Martín Pendás, Eduardo Romero-Montalvo

  48. Efficient algorithms for Hirshfeld-I charges

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

    Professor Ángel Martín Pendás

  49. An Interacting Quantum Atoms Analysis of the Metal–Metal Bond in [M 2 (CO) 8 ] n Systems

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

    Professor Ángel Martín Pendás, Prof. Piero Macchi

  50. One-electron images in real space: Natural adaptive orbitals

    Article • Journal of Computational Chemistry, February 2015, Wiley

    Professor Ángel Martín Pendás

  51. Scientists discuss about the application of topological methods to chemistry

    Article • Computational and Theoretical Chemistry, February 2015, Elsevier

    Prof. Piero Macchi, Professor Vladimir G Tsirelson, Professor Paul Popelier, Dr Carlo Gatti, Professor Ramon Carbó-Dorca, Professor Ángel Martín Pendás, Michel Caffarel, Prof. Dr. Miquel Solà

  52. Understanding the bifurcated halogen bonding N⋯Hal⋯N in bidentate diazaheterocyclic compounds

    Article • Computational and Theoretical Chemistry, February 2015, Elsevier

    Professor Vladimir G Tsirelson, Professor Ángel Martín Pendás

  53. Preface to the Special Issue on “Understanding structure and reactivity from topology and beyond”

    Article • Computational and Theoretical Chemistry, February 2015, Elsevier

    Professor Ángel Martín Pendás

  54. Dynamical correlation within the Interacting Quantum Atoms method through coupled cluster theory

    Article • Computational and Theoretical Chemistry, February 2015, Elsevier

    Professor Ángel Martín Pendás

  55. A view of covalent and ionic bonding from Maximum Probability Domains

    Article • Computational and Theoretical Chemistry, February 2015, Elsevier

    Professor Ángel Martín Pendás

  56. The rotational barrier of ethane and some of its hexasubstituted derivatives in terms of the forces acting on the electron distribution

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

    Professor Ángel Martín Pendás

  57. Revisiting the carbonyl n → π* electronic excitation through topological eyes: expanding, enriching and enhancing the chemical language using electron number distribution functions and domain averaged Fermi holes

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

    Professor Ángel Martín Pendás

  58. Electron number distribution functions from molecular wavefunctions. Version 2

    Article • Computer Physics Communications, October 2014, Elsevier

    Professor Ángel Martín Pendás

  59. On the stability of some analytically solvable maximum probability domains

    Article • Theoretical Chemistry Accounts, August 2014, Springer Science + Business Media

    Professor Ángel Martín Pendás

  60. On the interpretation of domain averaged Fermi hole analyses of correlated wavefunctions

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

    Professor Ángel Martín Pendás

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

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

    Ricardo Mosquera, Professor Ángel Martín Pendás

  62. An anatomy of intramolecular atomic interactions in halogen-substituted trinitromethanes

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

    Professor Vladimir G Tsirelson, Professor Ángel Martín Pendás

  63. Hydrogen-Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach

    Article • Chemistry - A European Journal, August 2013, Wiley

    Professor Ángel Martín Pendás

  64. Chemical Interactions and Spin Structure in (O 2 ) 4 : Implications for the ε-O 2 Phase

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

    Professor Ángel Martín Pendás

  65. Domain-Averaged Exchange-Correlation Energies as a Physical Underpinning for Chemical Graphs

    Article • ChemPhysChem, March 2013, Wiley

    Professor Paul Popelier, Professor Ángel Martín Pendás

  66. Perspectives for quantum chemical topology in crystallography

    Article • Physica Scripta, March 2013, Institute of Physics Publishing

    Professor Ángel Martín Pendás

  67. A hierarchy of chemical bonding indices in real space from reduced density matrices and cumulants

    Article • Computational and Theoretical Chemistry, January 2013, Elsevier

    Professor Ángel Martín Pendás

  68. ChemInform Abstract: Bonding Between Strongly Repulsive Metal Atoms: An Oxymoron Made Real in a Confined Space of Endohedral Metallofullerenes

    Article • ChemInform, October 2012, Wiley

    Professor Ángel Martín Pendás

  69. The Ehrenfest force field: Topology and consequences for the definition of an atom in a molecule

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

    Professor Ángel Martín Pendás

  70. Correction to “Performance of the Density Matrix Functional Theory in the Quantum Theory of Atoms in Molecules”

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

    Professor Ángel Martín Pendás

  71. Performance of the Density Matrix Functional Theory in the Quantum Theory of Atoms in Molecules

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

    Professor Ángel Martín Pendás

  72. Bonding between strongly repulsive metal atoms: an oxymoron made real in a confined space of endohedral metallofullerenes

    Article • Chemical Communications, January 2012, Royal Society of Chemistry

    Dr Alexey A Popov, Professor Ángel Martín Pendás

  73. Electron number distribution functions with iterative Hirshfeld atoms

    Article • Computational and Theoretical Chemistry, November 2011, Elsevier

    Professor Ángel Martín Pendás

  74. The Nature of the Interaction of Organoselenium Molecules with Diiodine

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

    Professor Ángel Martín Pendás

  75. Is a more predictable QTAIM possible?

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2011, International Union of Crystallography

    Professor Ángel Martín Pendás

  76. Nature of Chemical Interactions from the Profiles of Electron Delocalization Indices

    Article • Journal of Chemical Theory and Computation, June 2011, American Chemical Society (ACS)

    Professor Paul Popelier, Professor Ángel Martín Pendás

  77. Restoring orbital thinking from real space descriptions: bonding in classical and non-classical transition metal carbonyls

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

    Prof. Piero Macchi, Professor Ángel Martín Pendás

  78. Beyond Standard Charge Density Topological Analyses

    Article • January 2011, Springer Science + Business Media

    Professor Ángel Martín Pendás

  79. Generalized electron number distribution functions: real space versus orbital space descriptions

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

    Professor Ángel Martín Pendás

  80. ChemInform Abstract: Structure and Bonding in Magnesium Difluoride Clusters: The MgF2 Molecule

    Article • ChemInform, May 2010, Wiley

    Professor Ángel Martín Pendás

  81. ChemInform Abstract: Structure and Bonding in Magnesium Difluoride Clusters: The (MgF2)n (n = 2-3) Clusters

    Article • ChemInform, May 2010, Wiley

    Professor Ángel Martín Pendás

  82. Convergence of the multipole expansion for 1,2 Coulomb interactions: The modified multipole shifting algorithm

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

    Professor Paul Popelier, Professor Ángel Martín Pendás

  83. Bonding in Classical and Nonclassical Transition Metal Carbonyls: The Interacting Quantum Atoms Perspective

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

    Prof. Piero Macchi, Professor Ángel Martín Pendás

  84. A connection between domain-averaged Fermi hole orbitals and electron number distribution functions in real space

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

    Professor Ángel Martín Pendás

  85. Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a Model Chromophore in Vacuo

    Article • Journal of Chemical Theory and Computation, September 2009, American Chemical Society (ACS)

    Dr Daniel Roca-Sanjuán, Professor Ángel Martín Pendás

  86. Using Pseudopotentials within the Interacting Quantum Atoms Approach

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

    Professor Ángel Martín Pendás

  87. Universal compressibility behaviour of ions in ionic crystals

    Article • High Pressure Research, March 2009, Taylor & Francis

    Professor Ángel Martín Pendás

  88. Bond metallicity of materials from real space charge density distributions

    Article • Chemical Physics Letters, March 2009, Elsevier

    Professor Ángel Martín Pendás

  89. Bases for Understanding Polymerization under Pressure: The Practical Case of CO 2

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

    Professor Ángel Martín Pendás

  90. Steric repulsions, rotation barriers, and stereoelectronic effects: A real space perspective

    Article • Journal of Computational Chemistry, January 2009, Wiley

    Professor Ángel Martín Pendás

  91. Computation of Local and Global Properties of the Electron Localization Function Topology in Crystals

    Article • Journal of Chemical Theory and Computation, January 2009, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  92. Critic: a new program for the topological analysis of solid-state electron densities

    Article • Computer Physics Communications, January 2009, Elsevier

    Professor Ángel Martín Pendás

  93. Useful applications of the electron localization function in high-pressure crystal chemistry

    Article • Journal of Physics and Chemistry of Solids, September 2008, Elsevier

    Professor Ángel Martín Pendás

  94. How Electron Localization Function Quantifies and Pictures Chemical Changes in a Solid: The B3 → B1 Pressure Induced Phase Transition in BeO

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

    Professor Ángel Martín Pendás

  95. EDF: Computing electron number probability distribution functions in real space from molecular wave functions

    Article • Computer Physics Communications, April 2008, Elsevier

    Professor Ángel Martín Pendás

  96. Electron–electron interactions between ELF basins

    Article • Chemical Physics Letters, March 2008, Elsevier

    Professor Ángel Martín Pendás

  97. Bond Paths as Privileged Exchange Channels

    Article • Chemistry - A European Journal, November 2007, Wiley

    Dr Carlo Gatti, Professor Ángel Martín Pendás

  98. Spatial localization, correlation, and statistical dependence of electrons in atomic domains: The

    Article • Chemical Physics Letters, April 2007, Elsevier

    Professor Ángel Martín Pendás

  99. Electron number probability distributions for correlated wave functions

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

    Professor Ángel Martín Pendás

  100. Pauling Resonant Structures in Real Space through Electron Number Probability Distributions

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

    Professor Ángel Martín Pendás

  101. An electron number distribution view of chemical bonds in real space

    Article • Physical Chemistry Chemical Physics, January 2007, Royal Society of Chemistry

    Professor Ángel Martín Pendás

  102. Charge transfer, chemical potentials, and the nature of functional groups: answers from quantum chemical topology

    Article • Faraday Discussions, January 2007, Royal Society of Chemistry

    Professor Ángel Martín Pendás

  103. Unusual substituent effects on the bonding of iminoboranes

    Article • Physical Chemistry Chemical Physics, January 2007, Royal Society of Chemistry

    Professor Ángel Martín Pendás

  104. Binding Energies of First Row Diatomics in the Light of the Interacting Quantum Atoms Approach

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

    Professor Ángel Martín Pendás

  105. First Principles Study of Neutral and Anionic (Medium-Size) Aluminum Nitride Clusters: AlnNn, n = 7—16.

    Article • ChemInform, July 2006, Wiley

    Professor Ángel Martín Pendás

  106. Reply to comments of Bader on the simplified variational derivation for quantum atoms in molecules

    Article • Chemical Physics Letters, July 2006, Elsevier

    Professor Ángel Martín Pendás

  107. First Principles Study of Neutral and Anionic (Medium-Size) Aluminum Nitride Clusters:  AlnNn, n = 7−16

    Article • The Journal of Physical Chemistry B, February 2006, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  108. Revisiting the variational nature of the quantum theory of atoms in molecules

    Article • Chemical Physics Letters, January 2006, Elsevier

    Professor Ángel Martín Pendás

  109. A Molecular Energy Decomposition Scheme for Atoms in Molecules

    Article • Journal of Chemical Theory and Computation, January 2006, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  110. Chemical fragments in real space: Definitions, properties, and energetic decompositions

    Article • Journal of Computational Chemistry, January 2006, Wiley

    Professor Ángel Martín Pendás

  111. Global optimization of ionic MgnF2n (n=1–30) clusters

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

    Professor Ángel Martín Pendás

  112. Two-electron integrations in the Quantum Theory of Atoms in Molecules with correlated wave functions

    Article • Journal of Computational Chemistry, January 2005, Wiley

    Professor Ángel Martín Pendás

  113. Universal Features of the Topological Bond Properties of the Electron Density

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

    Professor Ángel Martín Pendás

  114. Two-electron integrations in the quantum theory of atoms in molecules

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

    Professor Ángel Martín Pendás

  115. A Classification of Covalent, Ionic, and Metallic Solids Based on the Electron Density.

    Article • ChemInform, March 2003, Wiley

    Professor Ángel Martín Pendás

  116. A Classification of Covalent, Ionic, and Metallic Solids Based on the Electron Density

    Article • Journal of the American Chemical Society, December 2002, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  117. First-principles study of the rocksalt–cesium chloride relative phase stability in alkali halides

    Article • October 2002, American Physical Society (APS)

    Professor Ángel Martín Pendás

  118. Rigorous characterization of oxygen vacancies in ionic oxides

    Article • August 2002, American Physical Society (APS)

    Professor Ángel Martín Pendás

  119. ChemInform Abstract: Chemical Bonding in Group III Nitrides.

    Article • ChemInform, June 2002, Wiley

    Professor Ravindra Pandey, Professor Ángel Martín Pendás

  120. Chemical Bonding in Group III Nitrides

    Article • Journal of the American Chemical Society, April 2002, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  121. Microscopic Study of the Rock Salt-Caesium Chloride Phase Stability in Alkali Halides

    Article • High Pressure Research, January 2002, Taylor & Francis

    Professor Ángel Martín Pendás

  122. Structure and Bonding in Magnesium Difluoride Clusters:  The (MgF2)n(n= 2−3) Clusters

    Article • The Journal of Physical Chemistry A, December 2001, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  123. Quantum-mechanical analysis of the equation of state of anatase TiO 2

    Article • October 2001, American Physical Society (APS)

    Professor Ángel Martín Pendás

  124. Practical embedding for ionic materials: Crystal-adapted pseudopotentials for the MgO crystal

    Article • August 2001, American Physical Society (APS)

    Professor Ángel Martín Pendás

  125. Microscopic analysis of the compressibility in the spinel phase of Si 3 N 4

    Article • EPL (Europhysics Letters), June 2001, Institute of Physics Publishing

    Professor Ángel Martín Pendás

  126. Topological Analysis of Chemical Bonding in Cyclophosphazenes

    Article • The Journal of Physical Chemistry A, May 2001, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  127. Theoretical explanation of the uniform compressibility behavior observed in oxide spinels

    Article • April 2001, American Physical Society (APS)

    Professor Ángel Martín Pendás

  128. Structure and Bonding in Magnesium Difluoride Clusters:  The MgF 2 Molecule

    Article • The Journal of Physical Chemistry A, April 2001, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  129. Polarity inversion in the electron density of BP crystal

    Article • March 2001, American Physical Society (APS)

    Professor Ángel Martín Pendás

  130. Local compressibilities in crystals

    Article • December 2000, American Physical Society (APS)

    Professor Ángel Martín Pendás

  131. Non-nuclear Maxima of the Electron Density

    Article • Physical Review Letters, September 1999, American Physical Society (APS)

    Professor Ángel Martín Pendás

  132. Ionic properties of perovskites derived from topological analysis of their wave function

    Article • Journal of Physics Condensed Matter, August 1999, Institute of Physics Publishing

    Professor Ángel Martín Pendás

  133. Structural and chemical stability of halide perovskites

    Article • Solid State Communications, October 1997, Elsevier

    Professor Ángel Martín Pendás

  134. Universal-binding-energy relations across the rock-salt–cesium chloride phase transition in alkali halides

    Article • August 1997, American Physical Society (APS)

    Professor Ángel Martín Pendás

  135. Ions in crystals: The topology of the electron density in ionic materials.II. The cubic alkali halide perovskites

    Article • February 1997, American Physical Society (APS)

    Professor Ángel Martín Pendás

  136. Ions in crystals: The topology of the electron density in ionic materials. I. Fundamentals

    Article • February 1997, American Physical Society (APS)

    Professor Ángel Martín Pendás

  137. Atomistic simulation of the pressure-temperature-volume diagram in α-Al2O3

    Article • Solid State Communications, April 1996, Elsevier

    Professor Ángel Martín Pendás

  138. Static simulations of Cu+ centers in alkali halides

    Article • Radiation Effects and Defects in Solids, December 1995, Taylor & Francis

    Professor Ángel Martín Pendás

  139. Modeling the O 2 − - O 2 − interaction for atomistic simulations

    Article • May 1995, American Physical Society (APS)

    Professor Ángel Martín Pendás

  140. Derivation of electron-gas interatomic potentials from quantum-mechanical descriptions of ions in crystals

    Article • February 1995, American Physical Society (APS)

    Professor Ángel Martín Pendás

  141. Static simulations of CaF 2 polymorphs

    Article • March 1994, American Physical Society (APS)

    Professor Ángel Martín Pendás

  142. Pressure-inducedB1-B2 phase transition in alkali halides: General aspects from first-principles calculations

    Article • February 1994, American Physical Society (APS)

    Professor Ángel Martín Pendás

  143. Quantum mechanical cluster calculations of ionic materials: the ab initio perturbed ion (version 7) program

    Article • Computer Physics Communications, September 1993, Elsevier

    Professor Ángel Martín Pendás

  144. Low- and high-pressure ab initio equations of state for the alkali chlorides

    Article • September 1993, American Physical Society (APS)

    Professor Ángel Martín Pendás

  145. Ab initio pair potentials from quantum-mechanical atoms-in-crystals calculations

    Article • Journal of Physics Condensed Matter, July 1993, Institute of Physics Publishing

    Professor Ángel Martín Pendás

  146. Ab initio cluster-in-the-lattice description of vanadium-doped zircon: analysis of the impurity centers in vanadium(4+)-doped zircon (ZrSiO4)

    Article • The Journal of Physical Chemistry, March 1993, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  147. Electronic structure and electronic excitations of solid neon from an ab initio atom-in-the-lattice approach

    Article • The Journal of Physical Chemistry, March 1992, American Chemical Society (ACS)

    Professor Ángel Martín Pendás