All Stories

  1. Collective Interactions in Ion Pairs

    Article • Journal of Computational Chemistry, May 2026, Wiley

    Professor Ángel Martín Pendás

  2. An IQA/QTAIM Approach to the Chalcogen Bond

    Article • Communications in Computational Chemistry, May 2026, Global Science Press

    Professor Ángel Martín Pendás

  3. Shannon and Rényi Entropies of Molecular Densities Under Atomic Partitioning: Insights Into Extensity and an Incomplete Description of Electron Correlation

    Article • International Journal of Quantum Chemistry, May 2026, Wiley

    Professor Ángel Martín Pendás

  4. On the impact of nuclear quantum effects on quantum chemical topology

    Article • The Journal of Chemical Physics, April 2026, American Institute of Physics

    Professor Ángel Martín Pendás

  5. Local spin of atoms in molecules: relation to electron localization and delocalization

    Article • Structural Chemistry, March 2026, Springer Science + Business Media

    Professor Ángel Martín Pendás

  6. Chemical Information From the Ehrenfest Force Field Based on Reduced Density Matrix Functional Theory

    Article • Journal of Computational Chemistry, February 2026, Wiley

    Professor Ángel Martín Pendás

  7. A one-electron perspective on dative and ionic bonding

    Article • Chemical Science, January 2026, Royal Society of Chemistry

    Professor Ángel Martín Pendás

  8. Assessment of Energy Effects Determining cis - trans Proline Isomerization in Dipeptides

    Article • ACS Physical Chemistry Au, December 2025, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  9. Interacting Quantum Atoms Analysis of Covalent and Collective Interactions in Single Elongated Carbon–Carbon Bonds

    Article • Molecules, November 2025, MDPI AG

    Professor Ángel Martín Pendás

  10. Metal–Ligand Cooperation in N–H Activation: Bridging Electron-Pushing Formalism and Energy Descriptors

    Article • Inorganic Chemistry, October 2025, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  11. Interacting Quantum Atoms Analysis of Covalent and Collective Interactions in Single Elongated Carbon Carbon Bonds

    Article • October 2025, MDPI AG

    Professor Ángel Martín Pendás

  12. Exhaustive Spatial Sampling for Complete Topology of the Electrostatic Potential

    Article • Journal of Computational Chemistry, July 2025, Wiley

    Professor Ángel Martín Pendás

  13. Real Space Partitioning of the First Hyperpolarizability

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

    Professor Ángel Martín Pendás

  14. Magnetic Superexchange and Mott Insulator Mechanisms in Cubic Perovskites: From First-Principles to Canonical Models

    Article • Inorganic Chemistry, June 2025, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  15. Using topology for understanding your computational results

    Article • Pure and Applied Chemistry, June 2025, De Gruyter

    Professor Ángel Martín Pendás

  16. Linnett is Back: Chemical Bonding through the Lens of Born Maxima

    Article • Journal of Chemical Theory and Computation, February 2025, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  17. Effect of Explicit Hydration on the Cisplatin Reaction Mechanism with Adenine and Guanine

    Article • Molecules, January 2025, MDPI AG

    Professor Ángel Martín Pendás

  18. Pentafluoroorthotellurate Uncovered: Theoretical Perspectives on an Extremely Electronegative Group

    Article • Inorganic Chemistry, January 2025, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  19. A Survey of Contemporary Applications of Quantum Chemical Topology

    Article • January 2025, Springer Science + Business Media

    Professor Ángel Martín Pendás

  20. Can we talk about ionic bonds in molecules? Yes, just as we do for covalent bonds

    Article • Physical Chemistry Chemical Physics, January 2025, Royal Society of Chemistry

    Professor Ángel Martín Pendás

  21. Effect of Explicit Hydration on the Cisplatin Reaction Mechanism with Adenine and Guanine

    Article • December 2024, MDPI AG

    Professor Ángel Martín Pendás

  22. Role of the Radical Character in Singlet Fission: An Ab Initio and Quantum Chemical Topology Analysis

    Article • The Journal of Physical Chemistry A, December 2024, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  23. Linnett is back: understanding chemical bonds through the lens of Born maxima

    Article • December 2024, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  24. Reply to: An approach to the resolution of the dispute on collective atomic interactions

    Article • Nature Communications, November 2024, Springer Science + Business Media

    Professor Ángel Martín Pendás

  25. A Dynamical Density Field That Shows the Localizability of Electrons: The Exchange-Correlation Ehrenfest Force

    Article • Journal of Chemical Theory and Computation, November 2024, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  26. Critical assessment of the x-ray restrained wave function approach: Advantages, drawbacks, and perspectives for density functional theory and periodic ab initio calculations

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

    Professor Ángel Martín Pendás

  27. Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors

    Article • Nature Communications, May 2024, Springer Science + Business Media

    Professor Ángel Martín Pendás

  28. How electrons still guard the space: Electron number distribution functions based on QTAIM∩ELF intersections

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

    Julen Munarriz, Professor Ángel Martín Pendás

  29. An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors

    Article • Journal of Chemical Information and Modeling, March 2024, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  30. Radical revelations: the pnictogen effect in linear acetylenes

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    Professor Ángel Martín Pendás

  31. The Ehrenfest force field: A perspective based on electron density functions

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

    Ángel Martín, Professor Ángel Martín Pendás

  32. Reply to: On the existence of collective interactions reinforcing the metal-ligand bond in organometallic compounds

    Article • Nature Communications, July 2023, Springer Science + Business Media

    Professor Ángel Martín Pendás

  33. Developing a User-Friendly Code for the Fast Estimation of Well-Behaved Real-Space Partial Charges

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

    Professor Ángel Martín Pendás

  34. Calculation of the ELF in the excited state with single-determinant methods

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

    Ángel Martín, Professor Ángel Martín Pendás

  35. Atoms in molecules in real space: a fertile field for chemical bonding

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

    Professor Ángel Martín Pendás

  36. Wave function analyses of scandium-doped aluminium clusters, AlnSc (n= 1–24), and their CO2fixation abilities

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

    Professor Ángel Martín Pendás

  37. A QCT View of the Interplay between Hydrogen Bonds and Aromaticity in Small CHON Derivatives

    Article • Molecules, September 2022, MDPI AG

    Professor Ángel Martín Pendás

  38. Localization and Delocalization in Solids from Electron Distribution Functions

    Article • Journal of Chemical Theory and Computation, June 2022, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  39. The role of references and the elusive nature of the chemical bond

    Article • Nature Communications, June 2022, Springer Science + Business Media

    Professor Ángel Martín Pendás

  40. Atomic shell structure from Born probabilities: Comparison to other shell descriptors and persistence in molecules

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

    Ángel Martín, Professor Ángel Martín Pendás

  41. Collective interactions among organometallics are exotic bonds hidden on lab shelves

    Article • Nature Communications, April 2022, Springer Science + Business Media

    Professor Ángel Martín Pendás

  42. The role of references and the elusive nature of the chemical bond

    Article • April 2022, Springer Science + Business Media

    Professor Ángel Martín Pendás

  43. Does Steric Hindrance Actually Govern the Competition between Bimolecular Substitution and Elimination Reactions?

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

    Professor Ángel Martín Pendás

  44. A real space picture of the role of steric effects inSN2reactions

    Article • Journal of Computational Chemistry, March 2022, Wiley

    Professor Ángel Martín Pendás

  45. QM/MM Energy Decomposition Using the Interacting Quantum Atoms Approach

    Article • Journal of Chemical Information and Modeling, February 2022, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  46. NNAIMQ: A neural network model for predicting QTAIM charges

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

    Ángel Martín, Professor Ángel Martín Pendás

  47. Partition of the electronic energy of the PM7 methodviathe interacting quantum atoms approach

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

    Professor Ángel Martín Pendás

  48. Questioning the orbital picture of magnetic spin coupling: a real space alternative

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

    Professor Ángel Martín Pendás

  49. Stronger-together: the cooperativity of aurophilic interactions

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

    Professor Ángel Martín Pendás

  50. Interacting Quantum Atoms Method for Crystalline Solids

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

    Professor Ángel Martín Pendás

  51. Questioning the orbital picture of magnetic spin coupling: a real space alternative

    Article • July 2021, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  52. On the Relationship between Hydrogen Bond Strength and the Formation Energy in Resonance-Assisted Hydrogen Bonds

    Article • Molecules, July 2021, MDPI AG

    Professor Ángel Martín Pendás

  53. Understanding Topological Insulators in Real Space

    Article • Molecules, May 2021, MDPI AG

    Professor Ángel Martín Pendás

  54. Lewis Structures from Open Quantum Systems Natural Orbitals: Real Space Adaptive Natural Density Partitioning

    Article • The Journal of Physical Chemistry A, April 2021, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  55. Energetic Descriptors of Steric Hindrance in Real Space: An Improved IQA Picture**

    Article • ChemPhysChem, March 2021, Wiley

    Professor Ángel Martín Pendás

  56. Challenging the electrostatic σ‐hole picture of halogen bonding using minimal models and the interacting quantum atoms approach

    Article • Journal of Computational Chemistry, February 2021, Wiley

    Professor Ángel Martín Pendás

  57. Energetics of Electron Pairs in Electrophilic Aromatic Substitutions

    Article • Molecules, January 2021, MDPI AG

    Professor Ángel Martín Pendás

  58. Implementation of the interacting quantum atom energy decomposition using the CASPT2 method

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

    Professor Ángel Martín Pendás

  59. Local spin and open quantum systems: clarifying misconceptions, unifying approaches

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

    Professor Ángel Martín Pendás

  60. The nature of the intermolecular interaction in (H2X)2(X = O, S, Se)

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

    Professor Ángel Martín Pendás

  61. Local Spin and Open Quantum Systems: Clarifying Misconceptions, Unifying Approaches

    Article • November 2020, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  62. Front Cover: Photochemistry in Real Space: Batho‐ and Hypsochromism in the Water Dimer (Chem. Eur. J. 71/2020)

    Article • Chemistry - A European Journal, November 2020, Wiley

    Professor Ángel Martín Pendás

  63. Photochemistry in Real Space: Batho‐ and Hypsochromism in the Water Dimer

    Article • Chemistry - A European Journal, November 2020, Wiley

    Professor Ángel Martín Pendás

  64. Photochemistry in Real Space: Batho‐ and Hypsochromism in the Water Dimer

    Article • Chemistry - A European Journal, October 2020, Wiley

    Professor Ángel Martín Pendás

  65. Interacting Quantum Atoms—A Review

    Article • Molecules, September 2020, MDPI AG

    Professor Ángel Martín Pendás

  66. Directing the Crystal Packing in Triphenylphosphine Gold(I) Thiolates by Ligand Fluorination

    Article • Inorganic Chemistry, June 2020, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  67. Efficient implementation of the interacting quantum atoms energy partition of the second‐order Møller–Plesset energy

    Article • Journal of Computational Chemistry, February 2020, Wiley

    Professor Ángel Martín Pendás

  68. Front Cover: Laplacian of the Hamiltonian Kinetic Energy Density as an Indicator of Binding and Weak Interactions (ChemPhysChem 3/2020)

    Article • ChemPhysChem, February 2020, Wiley

    Professor Ángel Martín Pendás

  69. Electronegativity equalization: taming an old problem with new tools

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

    Professor Ángel Martín Pendás

  70. 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

  71. Bond Order Densities in Real Space

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

    Professor Ángel Martín Pendás

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

    Article • ChemPhysChem, December 2019, Wiley

    Professor Ángel Martín Pendás

  73. 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

  74. Exotic Bonding Regimes Uncovered in Excited States

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

    Professor Ángel Martín Pendás

  75. Tetrel Interactions from an Interacting Quantum Atoms Perspective

    Article • Molecules, June 2019, MDPI AG

    Professor Ángel Martín Pendás

  76. Chemical Bonding in Excited States: Electron Localization, Delocalization and Statistics in Real Space

    Article • April 2019, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  77. 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

  78. 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

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

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

    Professor Ángel Martín Pendás

  80. 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

  81. 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

  82. 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

  83. A chemical theory of topological insulators

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

    Professor Ángel Martín Pendás

  84. Fluorine conformational effects characterized by energy decomposition analysis

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

    Professor Ángel Martín Pendás

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

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

    Professor Ángel Martín Pendás

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

    Article • November 2018, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

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

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

    Professor Ángel Martín Pendás

  88. 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

  89. Dative and Electron-Sharing Bonding in C2 F4

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

    Professor Ángel Martín Pendás

  90. 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

  91. 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

  92. 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

  93. Decoding real space bonding descriptors in valence bond language

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

    Professor Ángel Martín Pendás

  94. Real space bond orders are energetic descriptors

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

    Professor Ángel Martín Pendás

  95. 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

  96. 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

  97. 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

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

    Article • ChemPhysChem, November 2017, Wiley

    Professor Ángel Martín Pendás

  99. 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

  100. 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

  101. 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

  102. 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

  103. A multipolar approach to the interatomic covalent interaction energy

    Article • Journal of Computational Chemistry, February 2017, Wiley

    Professor Ángel Martín Pendás

  104. 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

  105. 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

  106. 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

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

    Article • January 2017, Elsevier

    Professor Ángel Martín Pendás

  108. 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

  109. 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

  110. 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

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

    Article • ChemPhysChem, June 2016, Wiley

    Professor Ángel Martín Pendás

  112. 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

  113. 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

  114. 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

  115. 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

  116. 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

  117. Emergent Scalar and Vector Fields in Quantum Chemical Topology

    Article • January 2016, Springer Science + Business Media

    Professor Ángel Martín Pendás

  118. 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

  119. Efficient algorithms for Hirshfeld-I charges

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

    Professor Ángel Martín Pendás

  120. 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

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

    Article • Journal of Computational Chemistry, February 2015, Wiley

    Professor Ángel Martín Pendás

  122. 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

  123. 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

  124. 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

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

    Article • Computational and Theoretical Chemistry, February 2015, Elsevier

    Professor Ángel Martín Pendás

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

    Article • Computational and Theoretical Chemistry, February 2015, Elsevier

    Professor Ángel Martín Pendás

  127. 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

  128. 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

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

    Article • Computer Physics Communications, October 2014, Elsevier

    Professor Ángel Martín Pendás

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

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

    Professor Ángel Martín Pendás

  131. 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

  132. 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

  133. 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

  134. 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

  135. 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

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

    Article • ChemPhysChem, March 2013, Wiley

    Professor Paul Popelier, Professor Ángel Martín Pendás

  137. Perspectives for quantum chemical topology in crystallography

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

    Professor Ángel Martín Pendás

  138. 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

  139. 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

  140. 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

  141. 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

  142. 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

  143. 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

  144. Electron number distribution functions with iterative Hirshfeld atoms

    Article • Computational and Theoretical Chemistry, November 2011, Elsevier

    Professor Ángel Martín Pendás

  145. 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

  146. Is a more predictable QTAIM possible?

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

    Professor Ángel Martín Pendás

  147. 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

  148. 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

  149. Beyond Standard Charge Density Topological Analyses

    Article • January 2011, Springer Science + Business Media

    Professor Ángel Martín Pendás

  150. 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

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

    Article • ChemInform, May 2010, Wiley

    Professor Ángel Martín Pendás

  152. 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

  153. 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

  154. 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

  155. 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

  156. 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

  157. 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

  158. Universal compressibility behaviour of ions in ionic crystals

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

    Professor Ángel Martín Pendás

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

    Article • Chemical Physics Letters, March 2009, Elsevier

    Professor Ángel Martín Pendás

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

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

    Professor Ángel Martín Pendás

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

    Article • Journal of Computational Chemistry, January 2009, Wiley

    Professor Ángel Martín Pendás

  162. 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

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

    Article • Computer Physics Communications, January 2009, Elsevier

    Professor Ángel Martín Pendás

  164. 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

  165. 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 B, August 2008, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  166. 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

  167. Electron–electron interactions between ELF basins

    Article • Chemical Physics Letters, March 2008, Elsevier

    Professor Ángel Martín Pendás

  168. Bond Paths as Privileged Exchange Channels

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

    Dr Carlo Gatti, Professor Ángel Martín Pendás

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

    Article • Chemical Physics Letters, April 2007, Elsevier

    Professor Ángel Martín Pendás

  170. Electron number probability distributions for correlated wave functions

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

    Professor Ángel Martín Pendás

  171. 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

  172. 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

  173. 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

  174. Unusual substituent effects on the bonding of iminoboranes

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

    Professor Ángel Martín Pendás

  175. 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

  176. 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

  177. 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

  178. 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

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

    Article • Chemical Physics Letters, January 2006, Elsevier

    Professor Ángel Martín Pendás

  180. 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

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

    Article • Journal of Computational Chemistry, January 2006, Wiley

    Professor Ángel Martín Pendás

  182. 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

  183. 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

  184. 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

  185. 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

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

    Article • ChemInform, March 2003, Wiley

    Professor Ángel Martín Pendás

  187. 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

  188. 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

  189. Rigorous characterization of oxygen vacancies in ionic oxides

    Article • August 2002, American Physical Society (APS)

    Professor Ángel Martín Pendás

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

    Article • ChemInform, June 2002, Wiley

    Professor Ravindra Pandey, Professor Ángel Martín Pendás

  191. Chemical Bonding in Group III Nitrides

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

    Professor Ángel Martín Pendás

  192. 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

  193. 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

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

    Article • October 2001, American Physical Society (APS)

    Professor Ángel Martín Pendás

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

    Article • August 2001, American Physical Society (APS)

    Professor Ángel Martín Pendás

  196. 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

  197. Topological Analysis of Chemical Bonding in Cyclophosphazenes

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

    Professor Ángel Martín Pendás

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

    Article • April 2001, American Physical Society (APS)

    Professor Ángel Martín Pendás

  199. 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

  200. Polarity inversion in the electron density of BP crystal

    Article • March 2001, American Physical Society (APS)

    Professor Ángel Martín Pendás

  201. Local compressibilities in crystals

    Article • December 2000, American Physical Society (APS)

    Professor Ángel Martín Pendás

  202. Non-nuclear Maxima of the Electron Density

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

    Professor Ángel Martín Pendás

  203. 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

  204. Structural and chemical stability of halide perovskites

    Article • Solid State Communications, October 1997, Elsevier

    Professor Ángel Martín Pendás

  205. 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

  206. 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

  207. 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

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

    Article • Solid State Communications, April 1996, Elsevier

    Professor Ángel Martín Pendás

  209. Static simulations of Cu+ centers in alkali halides

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

    Professor Ángel Martín Pendás

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

    Article • May 1995, American Physical Society (APS)

    Professor Ángel Martín Pendás

  211. 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

  212. Static simulations of CaF 2 polymorphs

    Article • March 1994, American Physical Society (APS)

    Professor Ángel Martín Pendás

  213. 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

  214. 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

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

    Article • September 1993, American Physical Society (APS)

    Professor Ángel Martín Pendás

  216. 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

  217. 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 B, March 1993, American Chemical Society (ACS)

    Professor Ángel Martín Pendás

  218. Generalized Huzinaga building-block equations for nonorthogonal electronic groups: Relation to the Adams–Gilbert theory

    Article • The Journal of Chemical Physics, November 1992, American Institute of Physics

    Professor Ángel Martín Pendás

  219. Exact versus truncated spectrally resolved exchange in a b i n i t i o calculations

    Article • The Journal of Chemical Physics, July 1992, American Institute of Physics

    Professor Ángel Martín Pendás

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

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

    Professor Ángel Martín Pendás

  221. The theory of electronic separability and the properties of impurities and defects in ionic crystals

    Article • Radiation Effects and Defects in Solids, November 1991, Taylor & Francis

    Professor Ángel Martín Pendás

  222. Overlap, effective-potential, and projection-operator bicentric integrals over complex Slater-type orbitals

    Article • Physical Review A, April 1991, American Physical Society (APS)

    Professor Ángel Martín Pendás