Julia Contreras-García: Publications
Books   Press    Chapters    Journals

Books
  • Book "Topological approaches to the chemical bond" by J. Contreras-Garcia and A. M. Pendas (TCMM Springer series, 2018)

    • Press
  • Association Française de Crystallographie "Logiciels made in France": Link

    • Book chapters
    1. T. Novoa, F. Peccati, M. Alonso, D. Arias-Olivares, H. Bohorquez, J. Contreras-Garcia, “New developments in the Non Covalent Interaction (NCI) index” in the book “Comprehensive Computational Chemistry”, Ed: P. Popelier, Elsevier (submitted)

    2. R. Laplaza, J. Munarriz, J. Contreras-Garcia “Chemical Information” in the book “Conceptual Density Functional Theory. Towards a New Chemical Reactivity Theory”, Ed: S. Liu, Wiley (accepted)

    3. B. Landeros, J. Contreras-Garcia, “The Non-Covalent Interactions index: from biology to chemical reactivity and solid-state” in the book “Advances in Quantum Chemical Topology Beyond QTAIM“, Eds: J. S. M. Anderson, F. Cortes-Guzman, J. I. Rodriguez, Elsevier (accepted)
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    4. R. Laplaza, F. Peccati, D. Arias-Olivares, J. Contreras-Garcia*,“Visualizing non-covalent interactions with NCIPLOT” in the book “Complementary Bonding Analysis”, Ed: S. Grabowski, deGruyter (2021) ISBN:3110660067 Link

    5. R. A. Boto, T. Woller, J. Contreras-Garcia, I. Fernandez, “Analysis of reactivity from the non-covalent interactions perspective” in the book “Noncovalent Interactions in Catalysis” Eds:K. T. Mahmudov, M. N. Kopylovich, M. F. C. G. da Silva, A. J. L. Pombeiro , RSC Catalysis Series (2019). ISBN 978-1-78801-468-7 Link

    6. R. A. Boto, J. Contreras-Garcia, “Beyond AIM: NCI indexes as a tool to reveal intermolecular bonds in molecular aggregates” in the book “Intermolecular Interactions in Crystals: Fundamentals of Crystal Engineering” Ed: J. J. Novoa, RSC (2017). ISBN 978-1-78262-173-7 Link

    7. T. Woller, P. Geerlings, F. de Proft, M. Alonso, J. Contreras-Garcia, “Understanding Structure-Property relationships in extended octaphyrins” in the book “Theoretical and Quantum Chemistry at the Dawn of 21st century” Eds: R. Carbo, T. Chakraborty, Apple Academic Press (2017). ISBN 9781771886826 - CAT# K345241 Link

    8. C. Narth, Z. Maroun, R. A. Boto, R. Chaudret, M-L Bonet, J-P Piquemal, J. Contreras-Garcia* “A complete NCI perspective: from new bonds to reactivity” in the book “Applications of Topological Methods in Molecular Chemistry” Eds: R. Chauvin, C. Lepetit, B. Silvi, E. Alikhani, Springer (2016). ISBN 978-3-319-29020-1 Link

    9. R. A. Boto, M. Marques, A. Beltran, J. Andres, V. Riffet, V. Labet, J. Contrersas-Garcia*, “Chemical changes under pressure” in the book “An Introduction to High-Pressure Science and Technology”, CRC Press (2016). ISBN 9781498736220 - CAT# K26474. Link

    10. J. Contreras-Garcia, B. Silvi, J. M. Recio, “How ELF quantifies and pictures bonding changes along phase transitions” in the book “Modern Charge Density Analysis” Eds: C. Gatti, P. Macchi, Springer (2011). ISBN 978-90-481-3835-7. Link

    11. J. Contreras-Garcia, Jose Manuel Menendez Montes, A. Beltran, J. Andres, “Modelizacion de la Estructura y Reactividad Quimica a presiones altas”, in the book “Materia a alta presion. Fundamentos y aplicaciones” Servicios de publicacion de la Universidad de Oviedo (2011). ISBN: 978-84-8317-877-5. Link

    Journals:

      2008
    1. J. Contreras-Garcia, A. M. Pendas B. Silvi, J. M. Recio, “Useful Applications of the Electron Localization Function in High Pressure Crystal Chemistry“, J. Phys. Chem. Solids 69 , 2204 (2008) Link

    2. M. Marques, J. Contreras-Garcia, M. Florez, J. M. Recio, “On the mechanism of the zircon-reidite pressure induced transformation”, J. Phys. Chem. Solids 69, 2277 (2008) Link

    3. J Contreras-Garcia, A. M. Pendas, J. M. Recio, “How ELF quantifies and pictures chemical changes in a solid: the B3-B1 pressure induced phase transition in BeO”, J. Phys. Chem. B. 112, 9787 (2008) Link

    4. G. J. Ackland, M. Marques, J. Contreras-Garcia, M. I. McMahon, “Origin of incommensurate modulations in the high-pressure phosphorus IV phase”, Phys. Rev. B 78, 054120 (2008) [Editor‘s suggestion] Link

      5. Top

      2009
    5. J. Contreras-Garcia, A. M. Pendas, B. Silvi, J. M. Recio, “Bases for Understanding Polymerization under Pressure: The Practical Case of CO2”, J. Phys. Chem. B., 113, 1068 (2009) Link

    6. N. Barrier, J. M. Rueff, M. B. Lepetit, J. Contreras-Garcia, S. Malo, B. Raveau, “A new polymorph with a layered structure ε-CaTe2O5”, Solid State Sciences, 11, 289 (2009) Link

    7. J. Contreras-Garcia, A. M. Pendas, B. Silvi, J. M. Recio, “Computation of local and global properties of the ELF topology in crystals”, J. Theor. Chem. Comp. 113, 1068 (2009) Link

    8. M. Florez, M. Marques, J. Contreras-Garcia, J. M. Recio, “Quantum mechanical calculations of zircon-reidite transition pathways in ZrSiO4”, Phys. Rev. B 79, 104101 (2009) Link

    9. *J. Contreras-Garcia, J. M. Recio, “From molecular to polymeric CO2: bonding transformations under pressure”, High Press. Res. 29, 113 (2009) Link

    10. M. Florez, M. Marques, J. Contreras-Garcia, J. M. Recio, “Erratum: Quantum-mechanical calculations of zircon to scheelite transition pathways in ZrSiO4”, Phys. Rev. B 79, 189903(2009) Link

    11. L. Gracia, J. Contreras-Garcia, A. Beltran, J. M. Recio, “Bonding changes across the α-cristobalite → stishovite transition path”, High Press. Res. 29, 93 (2009) Link

    12. A. Waskowska, L. Gerward, J. S. Olsen, M. Marques, J. Contreras-Garcia, J. M. Recio, “The bulk modulus of cubic spinel selenides: An experimental and theoretical study”, High Press. Res. 29, 72 (2009) Link

    13. M. Taravillo,E. del Corro, J. Contreras-Garcia, A. M. Pendas, M. Florez, J. M.Recio, V. G. Baonza, “Universal compressibility behaviour of ions in ionic crystals”, High Press. Res. 29, 97 (2009) Link

    14. J. Contreras-Garcia, P. Mori-Sanchez, B. Silvi, J. M. Recio, “A quantum-chemical interpretation of compressibility in solids”, J. Chem. Theor. Comp. 5, 2108 (2009) Link

    15. M. Marques, G.J. Ackland, L.F. Lundegaard, J. Contreras-Garcia, M.I. McMahon, “Potassium under pressure: a pseudo-binary ionic compound”, Phys. Rev. Lett. 103, 115501 (2009) Link

      16. Top

      2010
    16. E. R. Johnson, S. Keinan, P. Mori-Sanchez, J. Contreras-Garcia, A. J. Cohen, and W. Yang, “Revealing Noncovalent Interactions”, J. Am. Chem. Soc. 132 , 6498 (2010) Link

    17. J. T. Hammill, J. Contreras-Garcia, A. M. Virshup, D. N. Beratan, W. Yang, and P. Wipf, “Synthesis and chemical diversity analysis of bicyclo[3.3.1]non-3-en-2-ones”, Tetrahedron 66, 5852 (2010) [Journal Cover] Link

      18. Top

      2011
    18. *J. Contreras-Garcia, J. M. Recio, “Electron delocalization and bond formation under the ELF framework”, Theor. Chem. Acc. 128, 411 (2011) Link

    19. *J. Contreras-Garcia, J. M. Recio, “On Bonding in ionic crystals”, J. Phys. Chem. C 115, 257 (2011) Link

    20. J. Contreras-Garcia, E. Johnson, S. Keinan, R. Chaudret, J-P Piquemal, D. Beratan, W. Yang, “NCIPLOT: a program for plotting non-covalent interaction regions”, J. Chem. Theor. Comp. 7, 625 (2011) [Top 10 most read JCTC articles 2011] Link

    21. M. Marques, M. Santoro, C. L. Guillaume, F. Gorelli, J. Contreras-Garcia, R. Howie, A. F. Goncharov, E. Gregoryanz, “Optical and electronic properties of dense sodium”, Phys. Rev. B 83, 184106 (2011) Link

    22. J. Contreras-Garcia, E. R. Johnson, W. Yang, “Analysis of Hydrogen-Bond Interaction Potentials from the Electron Density: Integration of Noncovalent Interaction Regions”, J. Phys. Chem. A 115, 12983 (2011) Link

    23. E. R. Johnson, J. Contreras-Garcia, “Communication: A density functional with accurate fractional-charge and fractional-spin behaviour for s-electrons.”, J. Chem. Phys. (Communication) 135, 081103 (2011) Link

      24. Top

      2012
    24. M. Alfonso, J. Contreras-Garcia, A. Espinosa, A. Tarraga, P. Molina, “Selective Mercury (II) Cations Detection in Mixed/Aqueous Media by a Ferrocene-Based Fluorescent Receptor”, Dalton Transactions 41, 4437 (2012) Link

    25. T. Ouahrani, J. M. Menendez, M. Marques, J. Contreras-Garcia, V. G. Baonza, J. M. Recio “Local pressures in Zn chalcogenide polymorphs” Eur. Phys. Soc. 98, 56002 (2012) Link

    26. E. R. Johnson, J. Contreras-Garcia, W. Yang, “Density-functional errors in alkanes: A real-space perspective” J. Chem. Theor. Comp. 8, 2626 (2012) Link

    27. J. L. Arbour, H. S. Rzepa, J. Contreras-Garcia,* L. A. Adrio, E. M. Barreiro, K. K. (Mimi) Hii, “Silver-Catalysed Enantioselective Addition of O-H and N-H Bonds to Allenes: A New Model for Stereoselectivity Based on Noncovalent Interactions” Chem. Eur. J. 18, 11317 (2012) Link

    28. A. Otero-de-la-Roza, J. Contreras-Garcia, E. R. Johnson, “Revealing non-covalent interactions in solids, NCI plots revisited” Phys. Chem. Chem. Phys. 14, 12165 (2012) Link

    29. *J. Contreras-Garcia, M. Calatayud, J-P Piquemal, J. M. Recio, “Ionic interactions: Comparative topological approach” Comp. Theo. Chem. 998, 193 (2012) Link

    30. G. Saleh, C. Gatti, L. Lo Presti, J. Contreras-Garcia, “Revealing non-covalent interactions in molecular crystals through their experimental electron densities” Chem. Eur. J. 18, 15523 (2012) Link

    31. N. Gillet, R. Chaudret, J. Contreras-Garcia, W. Yang, B. Silvi, J.-P.Piquemal, “Coupling quantum interpretative techniques: another look at chemical mechanisms in organic reactions” J. Chem. Theor. Comp. 8, 3993 (2012) Link

    32. X. Zheng, M. Liu, E. R. Johnson, J. Contreras-Garcia, W. Yang, “Delocalization error of density-functinal approximations: a distinct manifestation in hydrogen molecular chains” J. Chem. Phys. 137, 214106 (2012) Link

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      2013
    33. A. M. Virshup, J. Contreras-Garcia, P. Wipf, W. Yang, D. N. Beratan “Stochastic Voyages into Uncharted Chemical Space Produce a Representative Library of All Possible Drug-Like Compounds” J. Am. Chem. Soc. 135, 7296 (2013)Link Highlighted Medical Daily Blogged Blogged

    34. J. R. Lane, J. Contreras-Garcia*, J.-P. Piquemal, B. J. Miller, and H. G. Kjaergaard “Are Bond Critical Points Really Critical for Hydrogen Bonding?” J. Chem. Theory Comp. 9, 3263 (2013) [Most read in JCTC] Link Blogged Blogged

      35. Top

      2014
    35. R. Chaudret, B. de Courcy, J. Contreras-Garcia, E. Gloaguen, A. Zehnacker-Rentien, M. Mons, J.-P. Piquemal,“Unraveling Non Covalent Interactions within Flexible Biomolecules: from electron density topology to gas phase spectroscopy” Phys. Chem. Chem. Phys., 16, 9876 (2014) Link

    36. J. Andres, S. Berski, J. Contreras-Garcia, P. Gonzalez-Navarrete “Following the molecular mechanism for the NH3 + LiH → LiNH2 + H2 chemical reaction. A study based on the joint use of the quantum theory of atoms in molecules (QTAIM) and noncovalent interaction index (NCI)”, J. Phys. Chem., 118, 1663 (2014) Link

    37. A. Armstrong, R. A. Boto, P. Dingwall, J. Contreras-Garcia, M. J. Harvey, N. Mason, H. S. Rzepa, “The Houk-List Transition states for organocatalytic mechanism revisited”, Chem. Science, 5, 2057 (2014) Link

    38. R. Chaudret, J. Contreras-Garcia, M. Delceya, O. Parisel, W. Yang, J.-P. Piquemal, “Revisiting H2O nucleation around Au+ and Hg2+: the peculiar “Pseudo-Soft” character of the gold cation” J, 10, 1900 (2014) Link

    39. M. Alonso, T. Woller, F. J. Martin-Martinez, J. Contreras-Garcia, P. Geerlings, F. De Proft, “Understanding the fundamental role of π-π, σ-σ and π-σ dispersion interactions in shaping carbon-based materials” Chem. Eur. J. 20, 4931 (2014) Link Cover+Profile

    40. J. Contreras-Garcia*, A. Otero-de-la-Roza, J. M Recio, “El enlace quimico y su supervivencia en la Quimica Cuantica”, Anales de Quimica, 110, 113 (2014) Link

    41. R. A. Boto, D. Guenther, J. Contreras-Garcia, J.P. Piquemal, J. Tierny, “Characterizing Molecular Interactions in Chemical Systems”, IEEE Transactions on Visualization and Computer Graphics, 20, 2476 (2014) Link Watch it

    42. J. P. Ceron-Carrasco, J. Cerezo, A. Requena, J. Zuniga, J. Contreras-Garcia, S. Chavan, M. Manrubia-Cobo, H. Perez-Sanchez, “Labelling Herceptin with a novel oxaliplatin derivative: a computational approach towards the selective drug delivery” J. Molec. Model., 396, 9 (2014)Link

      43. Top

      2015
    43. F. Izquierdo-Ruiz, A. Otero-de-la-Roza, J. Contreras-Garcia, J. M. Menendez, O. Prieto-Ballesteros, J. M. Recio, “Guest-Host Interactions in Gas Clathrate Hydrates Under Pressure” High Pressure Research, 35, 49 (2015) Link

    44. R. A. Boto, J. Contreras-Garcia, M. Calatayud, “The role of dispersion forces in metal-supported self-assembled monolayers” Comp. Theo. Chem., 1053, 322 (2015) Link

    45. C. Lepetit, J. Poater, M. E. Alikhani, B. Silvi, J. Contreras-Garcia, Y. Canac, M. Sola, R. Chauvin, “The Missing Entry in the Agostic-Anagostic Series: Rh(I)-η1-C Interactions in P(CH)P Pincer Complexes.”, Inorg. Chem., 54, 2960 (2015)Link

    46. P. L. Ayers, R. J. Boyd, P. Bultinck, M. Caffarel, R. Carbo-Dorca, M. Causa, J. Cioslowski, J. Contreras-Garcia, D. L. Cooper, P. Coppens, C. Gatti, S. Grabowsky, P. Lazzeretti, P. Macchi, A. Martin Pendas, P. L. A. Popelier, K. Ruedenberg, H. Rzepa, A. Savin, A. Sax, W. H. E. Schwarz, S. Shahbazian, B. Silvi, M. Sola, V. Tsirelson, “Six questions on topology in theoretical chemistry.”, Comp. Theo. Chem., 1053, 2 (2015) Link

    47. J. Contreras-Garcia*, M. Marques, J.M. Menendez, J.M. Recio, “From ELF to Compressibility in Solids”, Int. J. Mol. Sci. 16, 8151 (2015) Link

    48. R. A. Boto, J. Contreras-Garcia, J. Tierny, J.-P. Piquemal, “Interpretation of the reduced density gradient”, Mol. Phys., 114, 1406 (2016) Link

    49. A. M. Pendas, J. Contreras-Garcia, “Preface to the Special Issue on "Understanding structure and reactivity from topology and beyond" ”, Comp. Theo. Chem., 1053, 1 (2015) Link

      50. Top

      2016
    50. J. P. Ceron-Carrasco, H. den-Haan, J. Pena-Garcia, J. Contreras-Garcia, H. Perez-Sanchez, “Exploiting the cyclodextrins ability for antioxidants encapsulation: a computational approach to carnosol and carnosic acid embedding”, Comp. Theo. Chem. 1077, 65 (2016) Link

    51. G. Merino, D. Moreno, S. Pan, P. Chattaraj, R. A. Boto, J. Contreras-Garcia, J.L. Cabellos, F. Ortiz-Chi, “How strong are the metallocene-metallocene interactions? Cases of ferrocene, ruthenocene, and osmocene ” Phys. Chem. Chem. Phys., 18, 550-556 (2016) Link

    52. T. Woller, N. Ramos-Berdullas, M. Mandado, M. Alonso, F. de Proft, J. Contreras-Garcia* “Understanding conductivity in molecular switches: a real space approach in octaphyrins”, Phys. Chem. Chem. Phys. 18, 11829 (2016) Link

    53. J. Gonzalez, I. Banos, I. Leon, J. Contreras-Garcia, E.J. Cocinero, A. Lesarri, J. A. Fernandez, J. Millan “Unravelling Protein-DNA Interactions at Molecular Level: A DFT and NCI Study” J. Chem. Theor. Comp. 12, 523 (2016) Link

    54. J. A. Sans, F. J. Manjon, C. Popescu, V. P. Cuenca-Gotor, O. Gomis, A. Munoz, P. Rodriguez-Hernandez, J. Contreras-Garcia, J. Pellicer-Porres, A. L. J. Pereira,D. Santamaria-Perez, A. Segura, “Ordered Helium Trapping and Reaction in compressed Arsenolite: Synthesis of As4O6·2He” Phys. Rev. B 93, 054102 (2016) Link

    55. T. Woller, J. Contreras-Garcia, P. Geerlings, Frank De Proft, M. Alonso “Understanding Molecular Switching Properties of Octaphyrins” Phys. Chem. Chem. Phys. 18, 11885 (2016) Link

    56. V. Riffet, J. Contreras-Garcia, J. Carrasco, M. Calatayud “Alkali Ion Incorporation into V2O5: A Non-Covalent Interactions Analysis” J. Phys. Chem. C, 120, 4259 (2016) Link

    57. A. L. J. Pereira, O. Gomis, J. A. Sans, J. Contreras-Garcia, F.J. Manjon, P. Rodriguez-Hernandez, A. Munoz, A. Beltran “β-Bi2O3 under compression: Optical and elastic properties and electron density topology analysis”, Phys Rev B 93, 224111 (2016) Link

    58. J. Contreras-Garcia*, R. A. Boto, F. Izquierdo-Ruiz, I. Reva, T. Woller, M. Alonso, “A benchmark for the Non-Covalent Interaction index (NCI) or...is it really all in the geometry?”, Theo. Chem. Acc. 135, 242 (2016) Link

    59. F. Izquierdo-Ruiz, A. Otero-de-la-Roza, J. Contreras-Garcia, O. Prieto-Ballesteros, J.M. Recio, “Effects of the CO2 Guest Molecule on the sI Clathrate Hydrate Structure”, Materials, 9, 777 (2016) Link

      60. Top

      2017
    60. J. Calvo, C. Weston, J. Contreras-Garcia*, M. J. Fuchter “Tuning Azoheteroarene Photoswitch Performance through Heteroaryl Design”, J. Am. Chem. Soc. 139, 1261 (2017) Link

    61. J. Contreras-Garcia*, Miriam Marques, J. M. Recio, “Microscopic analysis of AgCl polymorphism”, Theor. Chem. Acc. 136, 74 (2017) Link

    62. C. Lefebvre, G. Rubez, H. Khartabil, J.-C. Boisson, J. Contreras-Garcia, E. Henon, “Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density”, Phys Chem Chem Phys 19, 17928 (2017) Link

    63. J. Contreras-Garcia*, C. Cardenas “On the chemical origin of bandgaps ”, J Mol Mod 23, 271 (2017) Link

    64. F. Peccati, S. Pantaleone, V. Riffet, X. Solans-Monfort, J. Contreras-Garcia, V. Guallar, M. Sodupe “Binding of thioflavin T and related probes to realistic models of Amiloid-β fibrils”, J Phys Chem B J. Phys. Chem. B, 121, 8926 (2017) Link

    65. V. Riffet, V. Labet, J. Contreras-Garcia* “Topological study of chemical bonds under pressure:solid hydrogen”, Phys Chem Chem Phys 19, 26381 (2017) Link

    66. R. A. Boto, J.P. Piquemal, J Contreras-Garcia* “Revealing strong interactions with the reduced density gradient: a benchmark for covalent, ionic and charge-shift bonds”, Theor Chem Acc 136 (2017) Link

    67. C. Lefebvre, H. Khartabil, J.-C. Boisson, J. Contreras-Garcia, J.-P. Piquemal, E. Henon, “Independent Gradient Model: a new approach for probing strong and weak interactions in molecules from wave function calculations” Chem Phys Chem (2017). DOI10.1002/cphc.201701325 Link

    68. C. Cardenas, M. Munoz, J. Contreras-Garcia, P. Ayers, T. Gomez, P. Fuentalba, “Understanding Chemical Reactivity in Extended Systems: Exploring Models of Chemical Softness in Carbon Nanotubes”, Acta Physico-Chimica Sinica 34, 631 (2017) Link

      69. Top

      2018
    69. I. Casademont-Reig, T. Woller, J. Contreras-Garcia, M. Alonso, M. Torrent-Sucarrat, E. Matito, “New Electron Delocalization Tools to Describe the Aromaticity in Porphyrinoids”, Phys Chem Chem Phys, 20, 2787 (2018) Link

    70. J. Calbo, J. Arago, R. A. Boto, E. Orti, J. Contreras-Garcia, “Bending carbon nanoforms for supramolecular recognition: a topological study of hemifullerene-based aggregates” J. Chem. Phys. A, 122, 1124 (2018) Link

    71. A. Genoni, L. Bucinsky, N. Claiser, J. Contreras-Garcia, B. Dittrich, P. M. Dominiak, E. Espinosa, C. Gatti, P. Giannozzi, J.-M. Gillet, D. Jayatilaka, P. Macchi, A. O. Madsen, L. J. Massa, C. F. Matta, K. M. Merz Jr., P. Nakashima, H. Ott, U. Ryde, K. Schwarz, M. Sierka, S. Grabowsky, “ Quantum Crystallography: Current Developments and Future Perspectives”, Chem. Eur. J., 24, 10881 (2018) Link

    72. J. Contreras-Garcia*, W. Yang, “Perspective: the chemical information in electron density”, Acta Physico-Chimica Sinica, 34, 567 (2018) Link

    73. J. Munarriz, F. Rabuffetti, J. Contreras-Garcia*, “Building Fluorinated Hybrid Crystals: Understanding the Role of Noncovalent Interactions”, Cryst. Growth Des., 18, 11 (2018) Link

      74. Top

      2019
    74. F. Peccati, R. Laplaza, J. Contreras-Garcia*, “Overcoming distrust in solid state simulations: adding error bars to computational data”, J. Phys. Chem. C, 123, 4767 (2019) Link

    75. F. Peccati, E. Desmedt, J. Contreras-Garcia* “A Regression Approach to Accurate Interaction Energies Using Topological Descriptors Computational and Theoretical Chemistry”, Comp. Theo. Chem., 1159, 23 (2019) Link

    76. T. Novoa, J. Contreras-Garcia, P. Fuentealba, C. Cardenas “The Pauli Principle and the Confinement of Electron Pairs in a Symmetric Double Well Potential ” J. Chem. Phys. 150, 204304 (2019) Link

    77. J. Munarriz, R. Laplaza, A. Martin-Pendas, J. Contreras-Garcia*, “A first step towards Quantum Energy Potentials of Electron Pairs”, Phys. Chem. Chem. Phys., 21, 4215 (2019) Link PCCP 2019 Hot article

    78. Z. Zhou, M. Calatayud, J. Contreras-Garcia, L. Li, H. H. Y. Tong, Y. Zheng “ X-Ray Diffraction and Theoretical Calculation-Supported Formation of Polymorphic Cocrystals Discovered Through Thermal Methods: A Case Study ”, J. Pharm. Sci. 108, 3340 (2019) Link

    79. J. Andres, P.W. Ayers, R. Boto, R. Carbo-Dorca, J. Cioslowski, H. Chermette, J. Contreras-Garcia, D. Cooper, G. Frenking, C. Gatti, F. Heidar-Zadeh, L. Joubert, A. Martin Pendas, E. Matito, I. Mayer, A. Misquitta, Y. Mo, J. Pilme, P. Popelier, M. Rahm, E. Ramos-Cordoba, P. Salvador, E. Schwarz, S. Shahbazian, B. Silvi, M. Sola, K. Szalewicz, V. Tognetti, F. Weinhold, E. L. Zins, “Nine Question on Energy Decomposition Analysis ”, J. Comp. Chem. 40, 2248 (2019) Link

    80. J. P. Ceron-Carrasco, J. Contreras-Garcia, F. J. Martin-Martinez, J. Pena-Garcia, H. Perez-Sanchez “Labelling IL-18 with alkaloids: towards the use of cytokines as carrier molecules in chemotherapy”, Theo. Chem. Acc. 138, 94 (2019) Link

    81. J. Munarriz, M. Calatayud, J. Contreras-Garcia*, “Valence Shell Electron Pair Repulsion Theory Revisited: An Explanation for Core Polarization”, Chem. Eur. J. 25,10938 (2019) Link

    82. J. Contreras-Garcia*, A. Martin-Pendas, F. Pinilla, J. D. Mella, C. Cardenas, F. Munoz “A Chemical Theory of Topological Insulators”, Chem Commun 55, 12281 (2019) Link

    83. R. Laplaza, V. Polo, J. Contreras-Garcia, “Localizing Electron Density Errors in Density Functional Theory”, Phys Chem Chem Phys, 21, 20927 (2019) Link On ChemRxiv Twitter

    84. D. Arias-Olivares, E. Wieduwilt, J. Contreras-Garcia “NCI-ELMO: a New Method to Quickly and Accurately Detect Non-Covalent Interactions in Biosystems”, J. Chem. Theo. Comp., 15, 11 (2019) Link

      85. Top

      2020
    85. B. Landeros, J. Contreras-Garcia, “NCIPLOT, un outil pour la visualisation des interactions non-covalentes”, "Les Logiciels made in France", Association Francaise de Crystallographie Link

    86. P. Chaquin, R. Laplaza, J. Contreras-Garcia, F. Fuster, F. Volatron “The "inverted Bonds" revisited. Analysis of "in silico" models and of [1.1.1]Propellane using Orbital Forces#8221, Chem. E. J, 26, 6839 (2020) Link

    87. R. Pereira Orenha, N. Morgon, J. Contreras-Garcia, G. Silva, G. Nagurniak, M. Piotrowski, G. Caramori, A. Munoz-Castro, R. Parreira “How the Acidic Milieu Interferes in the Capability of Ruthenium Nitrosyl Complexes to Release Nitric Oxide?” New Journal of Chemistry, 44, 773 (2020) Link

    88. R. Laplaza, V. Polo, J. Contreras, “A Bond Charge Model Ansatz for intrinsic bond energies: application to C-C bonds”, J. Phys. Chem. A, 124, 176 (2020) Link

    89. D. Yepes, J. Munarriz, D. l'Anson, J. Contreras-Garcia*, P. Jaque*, “Real-Space Approach to the Reaction Force: Understanding the Origin of Synchronicity/Nonsynchronicity in Multibond Chemical Reactions”, J. Phys. Chem. A, 124, 1959 (2020) Link

    90. J. Klein, H. Khartabil, J.-C. Boisson, J. Contreras-Garcia, J.-P. Piquemal, E. Henon “A New Way for Probing Bond Strength”, J. Phys. Chem. A,124, 1850 (2020) Link

    91. J. Contreras-Garcia*, M. Marques, F. Izquierdo-Ruiz, F.J. Manjon “Borates or phosphates, this is the question”, Acta Crystallographica A, 76, 197 (2020) Link

    92. R. A. Boto, F. Peccati, R. Laplaza, C. Quan, A. Carbone, J.-P. Piquemal, Y. Maday, J. Contreras-Garcia*, “NCIPLOT4: Fast, Robust, and Quantitative Analysis of Noncovalent Interactions”, J. Chem. Theory Comput. 16, 7, 4150 (2020)Link

    93. V. Silva, R. Orenha, G. Caramori, F. Scheiner, M. Piotrowski, J. Contreras Garcia, C. Cardenas, M. Briese Gonçalves, F. Mendizabal, R. L. T. Parreira“On the Recognition of Chloride, Bromide and Nitrate Anions by Anthracene-Squaramide Conjugated Compounds: A Computational Perspective”, New J. Chem., 44, 17831 (2020) Link

    94. J. A. Sans, R. Vilaplana, E. L. da Silva, C. Popescu, V. Cuenca-Gotor, A. Andrada-Chacon, J. Sanchez-Benitez, O. Gomis, A. Pereira, P. Rodriguez-Hernandez, A. Munoz, D. Daisenberger, B. Garcia-Domene, A. Segura, D. Errandonea, R. S. Kumar, O. Oeckler, P. Urban, J. Contreras-Garcia, F. J. Manjon, “Characterization and decomposition of the natural van der Waals SnSb2Te4 under compression”, Inorg. Chem., 59, 9900 (2020) Link

    95. F. Wu, C. Deraedt, Y. Cornaton, J. Contreras-Garcia, M. Boucher, L. Karmazin, C. Bailly, J.-P. Djukic, “Making Base-Assisted C-H Bond Activation by Cp*Co(III) Effective: A Noncovalent Interaction-Inclusive Theoretical Insight and Experimental Validation”, Organometallics, 39, 2609 (2020)Link

    96. R. Laplaza, F. Peccati, R. A. Boto, C. Quan, A. Carbone, J.-P. Piquemal, Y. Maday, J. Contreras-García “NCIPLOT and the analysis of Noncovalent Interactions using the Reduced Density Gradient”, WIREs Journal of Computational and Molecular Modeling, 11, e1497 (2021)Link

    97. R. Laplaza, R. A. Boto, J. Contreras-Garcia, M. Montero-Campillo, “Steric Clash In Real Space: Biphenyl Revisited”, Phys. Chem. Chem. Phys., 22, 21251 (2020) Link

    98. R. Laplaza, C. Cardenas, P. Chaquin,J. Contreras-Garcia, P. W. Ayers, “Orbital Energies and Nuclear Forces in DFT:Interpretation and Validation”, Journal of Computational Chemistry, 42, 334 (2020) Link

      99. Top

      2021
    99. J. A. Sans, F. J. Manjon, A. L. J. Pereira, J. Ruiz-Fuentes, C. Popescu, A. Munoz, P. Rodriguez-Hernandez, J. Pellicer-Porres, V. P. Cuenca-Gotor, V. Paula, J. Contreras-Garcia, J. Ibanez, V. Monteseguro-Padron “&Unveiling the role of the lone electron pair in sesquioxides at high pressure: Compressibility of &beta-Sb2O3”, Dalton Transactions, 50, 5493 (2021) Link

    100. J. Munarriz, M. Gallegos, J. Contreras-Garcia, A. Martin Pendas “Energetics of electron pairs in Electrophilic Aromatic Substitutions”, Molecules, 26, 513 (2021) Link

    101. A. Martin Pendas, F. Munoz, C. Cardenas, J. Contreras-Garcia*, “Understanding topological insulators in real space” Molecules, 26, 2965 (2021) Link

    102. F. Belli, T. Novoa, J. Contreras-Garcia, I. Errea, “Strong correlation between electronic bonding network and critical temperature in hydrogen-based superconductors”, Nature Communications 12, 5381 (2021) Link

    103. R. Chaudret, C. Narth, R. Lugo, P. Mougin, J.-C. de Hemptine, H. Toulhoat, J.Contreras-Garcia “NCI: looking at solute/solvent interactions”, Electronic Structure,Struct. 3, 034006 (2021) Link

    104. O. Yanez, R. Baez-Grez, D. Inostroza, R. Pino-Rios, W. A. Rabanal-Leon, J. Contreras-Garcia, C. Cardenas, W. Tiznado “Kick-Fukui: A Fukui Function-guided Method for Molecular Structure Prediction”, Journal of Chemical Information and Modeling, 61, 3955 (2021) Link

    105. D. Ramirez-Palma, B. Landeros, A. Genoni, F. Cortes-Guzman, J. Contreras-Garcia*, “Visualizing correlation regions: the case of Ammonia Crystal” DOI 10.1002/cmtd.202100045 (2021) Link

    106. B. Landeros. P. Dominiak, J. Contreras-Garcia, “Influence of the refinement strategies on the wave functions derived from experiment”, Acta Crys B 77, 715 (2021) Link

    107. R. Orenha, L. Peixoto, G. Caramori, M. Piotrowski, K. Batista, J. Contreras-Garcia, C. Cardenas, N. Morgon, F. Mendizabal, R. Parreira “Designing Boron and Metal Complexes to Fluoride Recognition: Computational Perspective ”, Phys. Chem. Chem. Phys. 23, 22768 (2021)Link

    108. R. Maji, J. Contreras-Garcia, N. Capron, E. Degoli, E. Luppi “The role of Si vacancies in the segregation of O, C and N at silicon grain boundaries: an ab initio study”, J. Chem. Phys. 155, 174704 (2021) Link

      109. Top

      2022
    109. R. Maji, J. Contreras-Garcia, E. Luppi, E. Degoli, “Effect of strain on interactions of ¿3{111} silicon grain boundary with oxygen impurities from first-principles” Physica Status Solidi B 259, 2100377 (2022) Link

    110. R. Laplaza, J. Contreras-Garcia, F. Fuster, F. Volatron, P. Chaquin “Dependence of hydrocarbon sigma CC bond strength on bond angles: The concepts of inverted, direct and superdirect bonds”, CTC 1207, 113505 (2022)Link

    111. Z. Setifi, B. Landeros-Rivera, P. W. R. Corfield, D. M. Gil, J. Contreras-Garcia, F. Setifi, H. Stoeckli-Evans, “Importance of non-covalent interactions in a novel nitrile anion metal-complex based on tris(pyridin-2-yl)amine ligand: a theoretical and experimental approach”, Journal of Molecular Structure, 132885 (2022) Link

    112. B. Landeros-Rivera, M. Gallegos, J. Munarriz, R. Laplaza, J. Contreras-Garcia, “New venues in electron density analysis” Phys. Chem. Chem. Phys. 24, 21538 (2022) Link

    113. D. Inostroza, L. Leyva-Parra, J. Contreras-Garcia, Z. Cui, S. Pan, V. S. Thimmakondu , W. Tiznado, “E6C15 (E = Si-Pb): Polycyclic Aromatic Compounds with Three planar Tetracoordinate Carbons”, Chem. Comm., 58, 13075 (2022) Link

      114. Top

      2023
    114. B. Landeros, J. Contreras-Garcia, P. Dominiak, D. Ramirez-Palma, F. Cortes-Guzman, “How do density functionals affect the Hirshfeld atom refinement?”, Phys. Chem. Chem. Phys. DOI 10.1039/D2CP04098K (2023) Link Hot article

    115. T. Woller, I. Casademont, V. Garcia, J. Contreras-Garcia, W. Tiznado, M. Torrent, E. Matito, M. Alonso, “Quest for the most aromatic pathway in charged expanded porphyrins”, Chem. Eur. J., 29, e202202264 (2023) Link

    116. E. Wieduwilt, R. Boto, G. Macetti, R. Laplaza, J. Contreras-Garcia, A. Genoni, “Extracting Quantitative Information of Quantum Mechanical Level from Noncovalent Interaction Index Analyses”, JCTC, 19, 1063 (2023) Link

    117. T. Novoa, R. Laplaza, F. Peccati, F. Fuster, J. Contreras-Garcia*, “The NCIWEB Server: A Novel Implementation of the Noncovalent Interactions Index for Biomolecular Systems”, J. Chem. Inf. Model. 63, 15 (2023) Link

    118. A. Nina-Diogo, B. Bertrand, S. Thorimbert, G. Gontard, S. Nassem-Kahn, A. Echeverri, J. Contreras-Garcia, C. Allain, G. Lemercier, E. Luppi, C. Botuha, “ 3-Hydroxypyridinyl-Substituted-1,2,4-Triazoles as New ESIPT Based Fluorescent Dyes: Synthesis and Structure-Fluorescence Properties Correlations”, Adv. Opt. Mat. 11, 2300336 (2023) Link

    119. A. Echeverri, T. Gomez, E. Luppi, C. Botuha, J. Contreras-Garcia, C. Cardenas, “In silico design of bio-marker detection fluorescent probes”, Phys. Chem. Chem. Phys.,,25, 28603 (2023) Link

      120. Top

      2024
    120. D. Joven-Sancho, A. Echeverri, N. Saffon-Merceron, J. Contreras-Garcia*,N. Nebra*, “An Organocopper(III) Fluoride Triggering C-CF3 Bond Formatione”, Angew. Chem. Int. Ed. , DOI: 10.1002/anie.202319412 (2024) LinkFront Cover

    121. E. Andrade-Collantes, B. Landeros-Rivera, Y. Sixto-Lopez, J. Contreras-Garcia, C. Bello-Rios, A. Pedroza-Torres, B. Camacho-Perez, S. Montano, “Molecular Insight into the Endosulfan Degradation Activity by Ese protein: An in silico Study Nombre”, Proteins, 92, 302 (2024)Link

      122. Top
    122. C. Magne, S. Streckaite, E. Dominguez-Ojeda, A. Echeverri, F. Siro Brigiano, M.-H. Ha-Thi, M. Fanckevicius, V. Jasinskas, A. Quaranta, A. A. Pascal, T. Pino, B. Robert, J. Contreras-Garcia, D. Finkelstein-Shapiro, V. Gulbinas, M. J. Llansola-Portoles, “A leap forward in green photochemistry: singlet fission in water solution ” (submitted)

    123. Wilver A. Muriel, T. Novoa, C. Cardenas, J. Contreras-Garcia*, “Introducing electron correlation in solid state calculations for superconducting states” (submitted)

      124.
    124. T. Novoa, M. di Mauro, I. Errea, B. Braida, J. Contreras-Garcia, “Molecularity: a fast and efficient criterion for probing superconductivity” (in preparation)

    125. T. Novoa, M. E. di Mauro, Y. Maday, J. Contreras-Garcia “TcESTIME: Tree Algorithm for the Prediction of the Superconducting Critical Temperature in Hydrogen-rich Systems” (in preparation)

    126. E. Desmedt, R. A. Boto, C. Narth, Z. Maroun, J Contreras-Garcia* “Do bonds need a name?” (in preparation)

    127. Benchmarking delocalization error in conjugated hydrocarbons: consequences in porphyrins (in preparation)

    128. Bounding vibrational frequencies (in preparation)

      129.

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