All Stories

  1. The nature of the C–Br⋯Br–C intermolecular interactions found in molecular crystals: a general theoretical-database study

    Article • CrystEngComm, January 2015, Royal Society of Chemistry

    Professor Juan J. Novoa

  2. Multistep π Dimerization of Tetrakis(n‐decyl)heptathienoacene Radical Cations: A Combined Experimental and Theoretical Study

    Article • Chemistry - A European Journal, July 2014, Wiley

    Professor Juan J. Novoa, Dr Franti Hartl

  3. The key role of vibrational entropy in the phase transitions of dithiazolyl-based bistable magnetic materials

    Article • Nature Communications, July 2014, Springer Science + Business Media

    Professor Juan J. Novoa, Dr Sergi Vela

  4. S=1/2 One‐Dimensional Random‐Exchange Ferromagnetic Zigzag Ladder, Which Exhibits Competing Interactions in a Critical Regime

    Article • Chemistry - A European Journal, June 2014, Wiley

    Professor Juan J. Novoa, Prof. Mark M. Turnbull

  5. The Origin of the Room‐Temperature Stability of [TTF].+⋅⋅⋅[TTF].+Long, Multicenter Bonds Found in Functionalized π‐[R‐TTF]22+Dimers Included in the Cucurbit[8]uril Cavity

    Article • Chemistry - A European Journal, May 2014, Wiley

    Professor Juan J. Novoa

  6. Elucidating the 2D Magnetic Topology of the ‘Metal–Radical’ TTTA⋅Cu(hfac)2 System

    Article • Chemistry - A European Journal, May 2014, Wiley

    Professor Juan J. Novoa, Dr Sergi Vela

  7. Diradicals acting through diamagnetic phenylene vinylene bridges: Raman spectroscopy as a probe to characterize spin delocalization

    Article • The Journal of Chemical Physics, April 2014, American Institute of Physics

    Professor Juan J. Novoa

  8. Assessing the Performance of CASPT2 and DFT Methods for the Description of Long, Multicenter Bonding in Dimers between Radical Ions

    Article • Journal of Chemical Theory and Computation, January 2014, American Chemical Society (ACS)

    Professor Juan J. Novoa

  9. The polymorphism of a triarylphosphine oxide: a case of missing isomers

    Article • CrystEngComm, January 2014, Royal Society of Chemistry

    Professor Juan J. Novoa, Dr Sergi Vela

  10. The nature of the C–Cl⋯Cl–C intermolecular interactions found in molecular crystals: a general theoretical-database study covering the 2.75–4.0 Å range

    Article • CrystEngComm, January 2014, Royal Society of Chemistry

    Professor Juan J. Novoa

  11. 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012)

    Article • January 2014

    Professor Juan J. Novoa

  12. A theoretical analysis of the magnetic properties of the low dimensional bis(2-chloropyrazine)dichlorocopper(II) molecule-based magnet

    Article • Polyhedron, November 2013, Elsevier

    Professor Juan J. Novoa, Dr Sergi Vela, Prof. Mark M. Turnbull

  13. Dividing the Spoils: Role of Pyrazine Ligands and Perchlorate Counterions in the Magnetic Properties of Bis(pyrazine)diperchloratecopper(II), [Cu(pz)2](ClO4)2

    Article • Inorganic Chemistry, October 2013, American Chemical Society (ACS)

    Professor Juan J. Novoa, Dr Sergi Vela, Prof. Mark M. Turnbull

  14. Keys for the Existence of Stable Dimers of Bis-tetrathiafulvalene (bis-TTF)-Functionalized Molecular Clips Presenting [TTF]•+···[TTF]•+Long, Multicenter Bonds at Room Temperature

    Article • Journal of the American Chemical Society, September 2013, American Chemical Society (ACS)

    Professor Juan J. Novoa

  15. Preface to the ESPA-2012 special issue

    Article • Theoretical Chemistry Accounts, April 2013, Springer Science + Business Media

    Professor Juan J. Novoa

  16. Preface to the ESPA-2012 special issue

    Article • April 2013, Springer Science + Business Media

    Professor Juan J. Novoa

  17. Evidence for Multicenter Bonding in Dianionic Tetracyanoethylene Dimers by Raman Spectroscopy

    Article • Angewandte Chemie, April 2013, Wiley

    Professor Juan J. Novoa

  18. Evidence for Multicenter Bonding in Dianionic Tetracyanoethylene Dimers by Raman Spectroscopy

    Article • Angewandte Chemie, April 2013, Wiley

    Professor Juan J. Novoa

  19. Assigning the dimensionality in low-dimensional materials: A rigorous study of the dimensionality of (2,5-dimethylpyrazine)CuCl2

    Article • Polyhedron, March 2013, Elsevier

    Professor Juan J. Novoa, Dr Sergi Vela, Prof. Mark M. Turnbull

  20. A theoretical analysis of the magnetic properties of the low-dimensional copper(II)X2(2-X-3-methylpyridine)2 (X = Cl and Br) complexes

    Article • Theoretical Chemistry Accounts, February 2013, Springer Science + Business Media

    Professor Juan J. Novoa, Dr Sergi Vela, Prof. Mark M. Turnbull

  21. Impact of short and long-range effects on the magnetic interactions in neutral organic radical-based materials

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Professor Juan J. Novoa, Dr Alex Domingo

  22. Tracing the Sources of the Different Magnetic Behavior in the Two Phases of the Bistable (BDTA)2[Co(mnt)2] Compound

    Article • Inorganic Chemistry, July 2012, American Chemical Society (ACS)

    Professor Juan J. Novoa, Dr Sergi Vela

  23. Synthesis, Structure, Magnetic Behavior, and Theoretical Analysis of Diazine-Bridged Magnetic Ladders: Cu(quinoxoline)X2 and Cu(2,3-dimethylpyrazine)X2 (X = Cl, Br)

    Article • Inorganic Chemistry, May 2012, American Chemical Society (ACS)

    Professor Juan J. Novoa, Prof. Mark M. Turnbull

  24. The Nature of the [TTF].+⋅⋅⋅[TTF].+ Interactions in the [TTF]22+ Dimers Embedded in Charged [3]Catenanes: Room‐Temperature Multicenter Long Bonds

    Article • Chemistry - A European Journal, March 2012, Wiley

    Professor Juan J. Novoa

  25. A theoretical analysis of the magnetic properties of the low-dimensional copper(II)X2(2-X-3-methylpyridine)2 (X = Cl and Br) complexes

    Article • February 2012, Springer Science + Business Media

    Professor Juan J. Novoa, Dr Sergi Vela

  26. Are the phenyl embrace motifs between Ph4P+cations in crystals attractive? An accurate theoretical evaluation

    Article • CrystEngComm, January 2012, Royal Society of Chemistry

    Professor Juan J. Novoa

  27. Preface

    Article • Computational and Theoretical Chemistry, November 2011, Elsevier

    Professor Juan J. Novoa

  28. Cation–Anion Hydrogen Bonds: A New Class of Hydrogen Bonds That Extends Their Strength beyond the Covalent Limit. A Theoretical Characterization

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

    Professor Juan J. Novoa

  29. Cover Picture: Unusually Long, Multicenter, Cationδ+⋅⋅⋅Anionδ− Bonding Observed for Several Polymorphs of [TTF][TCNE] (Chem. Eur. J. 34/2011)

    Article • Chemistry - A European Journal, August 2011, Wiley

    Professor Juan J. Novoa

  30. Unusually Long, Multicenter, Cationδ+⋅⋅⋅Anionδ−Bonding Observed for Several Polymorphs of [TTF][TCNE]

    Article • Chemistry - A European Journal, July 2011, Wiley

    Professor Juan J. Novoa

  31. Tunneling versus Hopping in Mixed-Valence Oligo-p-phenylenevinylene Polychlorinated Bis(triphenylmethyl) Radical Anions

    Article • Journal of the American Chemical Society, March 2011, American Chemical Society (ACS)

    Professor Juan J. Novoa

  32. Substituent and counterion effects on the formation of π-dimer dications of end-capped heptathienoacenes

    Article • Chemical Communications, January 2011, Royal Society of Chemistry

    Dr Franti Hartl, Professor Juan J. Novoa

  33. Calculation of microscopic exchange interactions and modelling of macroscopic magnetic properties in molecule-based magnets

    Article • Chemical Society Reviews, January 2011, Royal Society of Chemistry

    Professor Juan J. Novoa

  34. Origin of the Magnetic Bistability in Molecule-Based Magnets: A First-Principles Bottom-Up Study of the TTTA Crystal

    Article • Journal of the American Chemical Society, November 2010, American Chemical Society (ACS)

    Professor Juan J. Novoa

  35. Theoretical evaluation of the nature and strength of the F···F intermolecular interactions present in fluorinated hydrocarbons

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

    Professor Juan J. Novoa

  36. The Magnetism of (5MAP)2CuBr4 [5MAP = 5-Methyl-2-aminopyridinium]: A Quasi-2D or a 3D Magnetic System?

    Article • Inorganic Chemistry, August 2010, American Chemical Society (ACS)

    Professor Juan J. Novoa, Prof. Mark M. Turnbull

  37. Design and Preparation of Co‐crystals Utilizing the ${{\bf R}{{ \bf 2\hfill \atop \bf 4\hfill}}}$(8) Hydrogen‐Bonding Motif

    Article • Chemistry - A European Journal, July 2010, Wiley

    Professor Juan J. Novoa, Professor Joel Bernstein

  38. A theoretical investigation of the oxidation states of palladium complexes and their role in the carbonylation reaction

    Article • Molecular Physics, June 2010, Taylor & Francis

    Professor Juan J. Novoa

  39. Studying the Origin of the Antiferromagnetic to Spin‐Canting Transition in the β‐p‐NCC6F4CNSSN.Molecular Magnet

    Article • Chemistry - A European Journal, February 2010, Wiley

    Professor Juan J. Novoa

  40. Cover Picture: Studying the Origin of the Antiferromagnetic to Spin‐Canting Transition in the β‐p‐NCC6F4CNSSN. Molecular Magnet (Chem. Eur. J. 9/2010)

    Article • Chemistry - A European Journal, February 2010, Wiley

    Professor Juan J. Novoa

  41. First-Principles Bottom-Up Study of 1D to 3D Magnetic Transformation in the Copper Pyrazine Dinitrate S = 1/2 Antiferromagnetic Crystal

    Article • Inorganic Chemistry, January 2010, American Chemical Society (ACS)

    Professor Juan J. Novoa

  42. Oxidation of End‐Capped Pentathienoacenes and Characterization of Their Radical Cations

    Article • Chemistry - A European Journal, November 2009, Wiley

    Professor Juan J. Novoa

  43. The Tetracyanopyrazinide Dimer Dianion, [TCNP]22−. 2-Electron 8-Center Bonding

    Article • Journal of the American Chemical Society, June 2009, American Chemical Society (ACS)

    Professor Juan J. Novoa

  44. Theoretical Study of the Electronic Structure of [TCNQ]22−(TCNQ = 7,7,8,8-Tetracyano-p-quinodimethane) Dimers and Their Intradimer, Long, Multicenter Bond in Solution and the Solid State

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

    Professor Juan J. Novoa

  45. On the existence of temperature induced changes in the magnetic topology of crystals that show no first-order crystallographic phase transitions

    Article • Polyhedron, June 2009, Elsevier

    Professor Juan J. Novoa, Prof. Mark M. Turnbull

  46. Comparative Analysis of the Multicenter, Long Bond in [TCNE]·−and Phenalenyl Radical Dimers: A Unified Description of Multicenter, Long Bonds

    Article • Journal of the American Chemical Society, May 2009, American Chemical Society (ACS)

    Professor Juan J. Novoa

  47. Structure and Magnetic Interactions in the Organic-Based Ferromagnet Decamethylferrocenium Tetracyanoethenide, [FeCp*2]•+[TCNE]•−

    Article • Inorganic Chemistry, April 2009, American Chemical Society (ACS)

    Professor Juan J. Novoa

  48. Long, multicenter bonding in π-[terthiophene] 2 2+ dimers

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

    Professor Juan J. Novoa

  49. Strong through-space two-halide magnetic exchange of −234 K in (2,5-dimethylpyrazine)copper(ii) bromide

    Article • Chemical Communications, January 2009, Royal Society of Chemistry

    Professor Juan J. Novoa, Prof. Mark M. Turnbull

  50. Theoretical Study of the Electronic Structure of [Tetrathiafulvalene]22+ Dimers and Their Long, Intradimer Multicenter Bonding in Solution and the Solid State

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

    Professor Juan J. Novoa

  51. Metallocenium Salts of Nickel Bis(α‐thiophenedithiolate) [M(Cp*)2][Ni(α‐tpdt)2] (M = Fe, Mn, Cr) – Metamagnetism and Magnetic Frustration (Eur. J. Inorg. Chem. 34/2008)

    Article • European Journal of Inorganic Chemistry, November 2008, Wiley

    Professor Juan J. Novoa

  52. Metallocenium Salts of Nickel Bis(α‐thiophenedithiolate) [M(Cp*)2][Ni(α‐tpdt)2] (M = Fe, Mn, Cr) – Metamagnetism and Magnetic Frustration

    Article • European Journal of Inorganic Chemistry, November 2008, Wiley

    Professor Juan J. Novoa

  53. Study of the magnetic exchange within the cluster polymer [NaCu6(gly)8(ClO4)3(H2O)]n(ClO4)2n

    Article • Inorganica Chimica Acta, October 2008, Elsevier

    Professor Juan J. Novoa, Dr guillem aromi

  54. A first-principles bottom-up study of the magnetic interaction mechanism in the bulk ferromagnet p-O2N-C6F4-CNSSN

    Article • Inorganica Chimica Acta, September 2008, Elsevier

    Professor Juan J. Novoa

  55. Engineering of Crystalline Materials Properties

    Article • January 2008

    Professor Juan J. Novoa, Professor Dario Braga

  56. [Cyanil]22− dimers possess long, two-electron ten-center (2e−/10c) multicenter bonding

    Article • Physical Chemistry Chemical Physics, January 2008, Royal Society of Chemistry

    Professor Juan J. Novoa

  57. On the hydrogen bond nature of the C–H⋯F interactions in molecular crystals. An exhaustive investigation combining a crystallographic database search and ab initio theoretical calculations

    Article • CrystEngComm, January 2008, Royal Society of Chemistry

    Professor Juan J. Novoa

  58. Synthesis, Structure, and Magnetic Behavior of Bis(2-amino-5-fluoropyridinium) Tetrachlorocuprate(II)

    Article • Inorganic Chemistry, November 2007, American Chemical Society (ACS)

    Professor Juan J. Novoa, Prof. Mark M. Turnbull

  59. Structure and Stability of the [TCNE]22-Dimers in Dichloromethane Solution:  A Computational Study

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

    Professor Juan J. Novoa

  60. Development and Implementation of a Secure, Integrated Management System for Medical Images and Electronic Clinical Records for Small Hospitals

    Article • Telemedicine and e-Health, June 2007, Mary Ann Liebert Inc

    Professor Juan J. Novoa

  61. A theoretical study of the magnetism of the α-p-cyano-tetrafluorophenyl-dithiadiazolyl radical using a first principles bottom-up procedure

    Article • Polyhedron, June 2007, Elsevier

    Professor Juan J. Novoa

  62. Four‐Center Carbon—Carbon Bonding

    Article • ChemInform, May 2007, Wiley

    Professor Juan J. Novoa

  63. Control of Two-Electron Four-Center (2e-/4c) C−C Bond Formation Observed for Tetracyanoethenide Dimerization, [TCNE]22-

    Article • Inorganic Chemistry, February 2007, American Chemical Society (ACS)

    Professor Juan J. Novoa

  64. The mechanism for the reversible oxygen addition to heme. A theoretical CASPT2 study

    Article • Chemical Communications, January 2007, Royal Society of Chemistry

    Professor Juan J. Novoa

  65. Synthesis, Structure, and Magnetic Properties of an Antiferromagnetic Spin-Ladder Complex:  Bis(2,3-dimethylpyridinium) Tetrabromocuprate

    Article • Journal of the American Chemical Society, January 2007, American Chemical Society (ACS)

    Professor Juan J. Novoa, Prof. Mark M. Turnbull

  66. Theoretical study of the magnetism in molecular crystals using a first-principles bottom-up methodol

    Article • January 2007, Springer Science + Business Media

    Professor Juan J. Novoa

  67. Control of Two-Electron Four-Center (2e-/4c) C−C Bond Formation Observed for Tetracyanoethenide Dimerization, [TCNE]22-

    Article • Inorganic Chemistry, December 2006, American Chemical Society (ACS)

    Professor Juan J. Novoa

  68. The origin of the two‐electron/four‐centers CC bond in π‐TCNE22− dimers: Electrostatic or dispersion?

    Article • Journal of Computational Chemistry, November 2006, Wiley

    Professor Juan J. Novoa

  69. Generalized Stone-Wales transformation as the possible origin of ferromagnetism in polymeric C60: A density-functional theory study

    Article • The Journal of Chemical Physics, November 2006, American Institute of Physics

    Professor Juan J. Novoa

  70. Understanding the Nature of the Intermolecular Interactions in Molecular Crystals. A Theoretical Perspective

    Article • October 2006, Wiley

    Professor Juan J. Novoa

  71. The mechanism of transition metal catalyzed carbonylation of allyl halides: A theoretical investigation

    Article • Journal of Organometallic Chemistry, October 2006, Elsevier

    Professor Juan J. Novoa

  72. Direct versus Mediated Through‐Space Magnetic Interactions: A First Principles, Bottom‐Up Reinvestigation of the Magnetism of the Pyridyl‐Verdazyl:Hydroquinone Molecular Co‐Crystal

    Article • Chemistry - A European Journal, May 2006, Wiley

    Professor Juan J. Novoa

  73. Bulk ferromagnetism in nitronyl nitroxide crystals: a first principles bottom-up comparative study of four bulk nitronyl nitroxide ferromagnets (KAXHAS, YOMYII, LICMIT and YUJNEW)

    Article • Molecular Physics, March 2006, Taylor & Francis

    Professor Juan J. Novoa

  74. A DFT computational study of the mechanism of butadiene carbonylation catalyzed by palladium complexes

    Article • Molecular Physics, March 2006, Taylor & Francis

    Professor Juan J. Novoa

  75. The nature of the AuI ... AuI Interactions between Cationic [AuL2]+ Complexes in the Solid State

    Article • Theoretical Chemistry Accounts, February 2006, Springer Science + Business Media

    Professor Juan J. Novoa

  76. Ferromagnetism in pressed polymerized C 60 solids induced by C 60 cage vacancies: A density-functional study

    Article • Physical Review B, January 2006, American Physical Society (APS)

    Professor Juan J. Novoa

  77. Analysis of the magneto-structural correlations in the meso-tetraphenylporphyrinatomanganese(iii) tetracyanoethenide family of molecule-based magnets

    Article • Journal of Materials Chemistry, January 2006, Royal Society of Chemistry

    Professor Juan J. Novoa

  78. The Mechanism of the Magnetic Interaction in Polymeric-C 60 Fullerenes

    Article • January 2006, Elsevier

    Professor Juan J. Novoa

  79. The Mechanism of Magnetic Interaction in Spin‐Ladder Molecular Magnets: A First‐Principles, Bottom‐Up, Theoretical Study of the Magnetism in the Two‐Legged Spin‐Ladder Bis(2‐amino‐5‐nitropyridinium) Tetrabromocuprate Monohydrate

    Article • European Journal of Inorganic Chemistry, November 2005, Wiley

    Professor Juan J. Novoa, Prof. Mark M. Turnbull

  80. The Mechanism of Magnetic Interaction in Spin‐Ladder Molecular Magnets: A First‐Principles, Bottom‐Up, Theoretical Study of the Magnetism in the Two‐Legged Spin‐Ladder Bis(2‐amino‐5‐nitropyridinium) Tetrabromocuprate Monohydrate (Eur. J. Inorg. Chem. 2...

    Article • European Journal of Inorganic Chemistry, November 2005, Wiley

    Professor Juan J. Novoa

  81. Quantitative analysis of the magnetism of the meta-(methoxy)phenyl nitronyl nitroxide crystal: A bottom–up analysis of a crystal presenting competing ferro and antiferromagnetic interactions

    Article • Polyhedron, November 2005, Elsevier

    Professor Juan J. Novoa

  82. Broken Inter-C60 Bonds as the Cause of Magnetism in Polymeric C60:  A Density Functional Study Using C60 Dimers

    Article • The Journal of Physical Chemistry A, May 2005, American Chemical Society (ACS)

    Professor Juan J. Novoa

  83. Towards a Better Understanding of Magnetic Interactions within m‐Phenylene α‐Nitronyl Nitroxide and Imino Nitroxide Based Radicals, Part III: Magnetic Exchange in a Series of Triradicals and Tetraradicals Based on the Phenyl Acetylene and Biphen...

    Article • Chemistry - A European Journal, April 2005, Wiley

    Professor Juan J. Novoa

  84. DFT Computational Study of the Mechanism of Allyl Chloride Carbonylation Catalyzed by Palladium Complexes

    Article • Organometallics, March 2005, American Chemical Society (ACS)

    Professor Juan J. Novoa

  85. Substituted m-phenylene bridges as strong ferromagnetic couplers for Cuii–bridge–Cuii magnetic interactions: new perspectives

    Article • Chemical Communications, January 2005, Royal Society of Chemistry

    Professor Juan J. Novoa, Dr guillem aromi

  86. The Mechanism of Magnetic Interactions in the Bulk Ferromagnet para‐(Methylthio)Phenyl Nitronyl Nitroxide (YUJNEW): A First Principles, Bottom‐Up, Theoretical Study

    Article • Chemistry - A European Journal, December 2004, Wiley

    Professor Juan J. Novoa

  87. A First-Principles Analysis of the Magnetism of CuII Polynuclear Coordination Complexes: the Case of [Cu4(bpy)4(aspartate)2(H2O)3](ClO4)4•2.5H2O

    Article • Molecules, August 2004, MDPI AG

    Professor Juan J. Novoa

  88. Magneto‐Structural Characterization of Metallocene‐Bridged Nitronyl Nitroxide Diradicals by X‐Ray, Magnetic Measurements, Solid‐state NMR Spectroscopy, and Ab Initio Calculations

    Article • Chemistry - A European Journal, July 2004, Wiley

    Professor Juan J. Novoa

  89. The Nature of Intermolecular CuI⋅⋅⋅CuIInteractions: A Combined Theoretical and Structural Database Analysis

    Article • Chemistry - A European Journal, April 2004, Wiley

    Professor Juan J. Novoa

  90. Evaluation of the capability of C60-fullerene to act as a magnetic coupling unit

    Article • Journal of Physics and Chemistry of Solids, April 2004, Elsevier

    Professor Juan J. Novoa

  91. The Origin of the Magnetic Moments in Compressed Crystals of Polymeric C60.

    Article • ChemInform, March 2004, Wiley

    Professor Juan J. Novoa

  92. Magneto‐Structural Characterization of Metallocene‐Bridged Nitronyl Nitroxide Diradicals by X‐Ray, Magnetic Measurements, Solid‐state NMR Spectroscopy, and Ab Initio Calculations

    Article • Chemistry - A European Journal, March 2004, Wiley

    Professor Juan J. Novoa

  93. Supramolecular Photomagnetic Materials: Photoinduced Dimerization of Ferrocene‐Based Polychlorotriphenylmethyl Radicals

    Article • Chemistry - A European Journal, February 2004, Wiley

    Professor Juan J. Novoa

  94. The Origin of the Magnetic Moments in Compressed Crystals of Polymeric C60

    Article • Angewandte Chemie, January 2004, Wiley

    Professor Juan J. Novoa

  95. The Origin of the Magnetic Moments in Compressed Crystals of Polymeric C60

    Article • Angewandte Chemie, January 2004, Wiley

    Professor Juan J. Novoa

  96. Choice of Coordination Number in d10 Complexes of Group 11 Metals

    Article • Journal of the American Chemical Society, January 2004, American Chemical Society (ACS)

    Professor Juan J. Novoa

  97. The strength–length relationship at the light of ab initio computations: does it really hold?

    Article • CrystEngComm, January 2004, Royal Society of Chemistry

    Professor Juan J. Novoa

  98. A new tetrameric CuIIcluster with square topology exhibiting ferro- and antiferromagnetic magnetic pathways : which is which?

    Article • Chemical Communications, January 2004, Royal Society of Chemistry

    Professor Juan J. Novoa

  99. Theoretical Study of the Electronic Structure and Magnetic Interactions in Purely Organic Nitronyl Nitroxide Crystals

    Article • ChemInform, August 2003, Wiley

    Professor Juan J. Novoa

  100. DFT Computational Study of the Mechanism of Allyl Halides Carbonylation Catalyzed by Nickel Tetracarbonyl

    Article • Journal of the American Chemical Society, August 2003, American Chemical Society (ACS)

    Professor Juan J. Novoa

  101. Through space magnetic exchange in tetrabromocuprates: theoretical considerations

    Article • Polyhedron, July 2003, Elsevier

    Professor Juan J. Novoa

  102. The mechanism of the magnetic interaction in the β phase of the p -(nitro)phenyl nitronyl nitroxide (KAXHAS). A bottom-up study using only ab initio data

    Article • Polyhedron, July 2003, Elsevier

    Professor Juan J. Novoa

  103. Theoretical Study of the Electronic Structure and Magnetic Interactions in Purely Organic Nitronyl Nitroxide Crystals

    Article • January 2003, Wiley

    Professor Juan J. Novoa

  104. Chemical Reduction of 2,4,6-Tricyano-1,3,5-triazine and 1,3,5-Tricyanobenzene. Formation of Novel 4,4‘,6,6‘-Tetracyano-2,2‘-bitriazine and Its Radical Anion

    Article • The Journal of Organic Chemistry, December 2002, American Chemical Society (ACS)

    Professor Juan J. Novoa

  105. Synthesis and structure of an asymmetric copper(i) dimer with two-coordinate and four-coordinate copper(i) sitesElectronic supplementary information (ESI) available: synthesis, NMR, computational details. See http://www.rsc.org/suppdata/cc/b2/b208865g/

    Article • Chemical Communications, November 2002, Royal Society of Chemistry

    Professor Juan J. Novoa

  106. Cover Picture: Chem. Eur. J. 21/2002

    Article • Chemistry - A European Journal, November 2002, Wiley

    Professor Juan J. Novoa

  107. Exceptionally Long (≥2.9 Å) CC Bonding Interactions in π-[TCNE]22 Dimers: Two-Electron Four-Center Cation-Mediated CC Bonding Interactions Involving π* Electrons

    Article • Chemistry - A European Journal, November 2002, Wiley

    Professor Juan J. Novoa

  108. ChemInform Abstract: The Mechanism of the Through‐Space Magnetic Interactions in Purely Organic Molecular Magnets

    Article • ChemInform, March 2002, Wiley

    Professor Juan J. Novoa

  109. O−H⋅⋅⋅O Interactions Involving Doubly Charged Anions: Charge Compression in Carbonate–Bicarbonate Crystals Queries on the theoretical part should be addressed to Professor J. J. Novoa.

    Article • Chemistry - A European Journal, March 2002, Wiley

    Professor Juan J. Novoa

  110. First-principles study of the neutral molecular metal Ni ( tmdt ) 2

    Article • February 2002, American Physical Society (APS)

    Professor Juan J. Novoa

  111. Magnetic Properties of Organic Molecular Crystals via an Algebraic Heisenberg Hamiltonian. Applications to WILVIW, TOLKEK, and KAXHAS Nitronyl Nitroxide Crystals

    Article • The Journal of Physical Chemistry A, January 2002, American Chemical Society (ACS)

    Professor Juan J. Novoa

  112. On the existence of long C–C bonds between pairs of anions which repel: when and why? A test case on the [TCNE]22−dimers found in ionic crystals

    Article • CrystEngComm, January 2002, Royal Society of Chemistry

    Professor Juan J. Novoa

  113. Ligand effects and dimer formation in dicoordinated copper(I) complexes

    Article • International Journal of Quantum Chemistry, November 2001, Wiley

    Professor Juan J. Novoa

  114. Theoretical Study of the Electronic Structure and Magnetic Interactions in Purely Organic Nitronyl Nitroxide Crystals

    Article • October 2001, Wiley

    Professor Juan J. Novoa

  115. Hydrogen bonding and collective proton modes in clusters and periodic layers of squaric acid: A density functional study

    Article • The Journal of Chemical Physics, October 2001, American Institute of Physics

    Professor Juan J. Novoa

  116. A general study of the spin population of α-nitronyl nitroxide radicals: radicals with crystals presenting dominant ferro or antiferromagnetic behavior

    Article • Synthetic Metals, August 2001, Elsevier

    Professor Juan J. Novoa

  117. Exceptionally Long (≥2.9 Å) C−C Bonds between [TCNE]− Ions: Two-Electron, Four-Center π*-π* C−C Bonding in π-[TCNE]22−

    Article • Angewandte Chemie, July 2001, Wiley

    Professor Juan J. Novoa

  118. Exceptionally Long (≥2.9 Å) C−C Bonds between [TCNE]− Ions: Two-Electron, Four-Center π*-π* C−C Bonding in π-[TCNE]22−

    Article • Angewandte Chemie, July 2001, Wiley

    Professor Juan J. Novoa

  119. Towards a Better Understanding of the Magnetic Interactions withinm-Phenyleneα-Nitronyl Imino Nitroxide Based Biradicals

    Article • Chemistry - A European Journal, June 2001, Wiley

    Professor Juan J. Novoa

  120. A First-Principles Computation of the Low-Energy Polymorphic Forms of the Acetic Acid Crystal. A Test of the Atom−Atom Force Field Predictions

    Article • The Journal of Physical Chemistry B, February 2001, American Chemical Society (ACS)

    Professor Juan J. Novoa

  121. On the charge delocalisation in partially deprotonated polycarboxylic acid anions and zwitterions forming (−)O–H···O(−) interactions in the solid state

    Article • New Journal of Chemistry, January 2001, Royal Society of Chemistry

    Professor Juan J. Novoa, Professor Dario Braga

  122. Structures of Novel Diselenadiazolyls

    Article • Phosphorus Sulfur and Silicon and the Related Elements, January 2001, Taylor & Francis

    Professor Juan J. Novoa

  123. Synthesis, crystal structures, electronic structure and magnetic behaviour of the trithiatriazapentalenyl radical, C2S3N3

    Article • Journal of Materials Chemistry, January 2001, Royal Society of Chemistry

    Professor Juan J. Novoa

  124. Interanionic(−)O−H⋅⋅⋅O(−) Interactions: A Solid-State and Computational Study of the Ring and Chain Motifs

    Article • Chemistry - A European Journal, December 2000, Wiley

    Professor Juan J. Novoa, Professor Dario Braga

  125. Interanionic ()O−H⋅⋅⋅O() Interactions: A Solid-State and Computational Study of the Ring and Chain Motifs

    Article • Chemistry - A European Journal, December 2000, Wiley

    Professor Juan J. Novoa, Professor Dario Braga

  126. A density functional study of crystalline acetic acid and its proton transfer polymorphic forms

    Article • The Journal of Chemical Physics, November 2000, American Institute of Physics

    Professor Juan J. Novoa

  127. Spin Density Distribution of α-Nitronyl Aminoxyl Radicals from Experimental and ab Initio Calculated ESR Isotropic Hyperfine Coupling Constants

    Article • Journal of the American Chemical Society, November 2000, American Chemical Society (ACS)

    Professor Juan J. Novoa

  128. Ligand Macrocycle Structural Effects on Copper−Dioxygen Reactivity

    Article • Inorganic Chemistry, August 2000, American Chemical Society (ACS)

    Professor Juan J. Novoa

  129. Stereochemistry of Phenylα-Nitronyl Nitroxide Radicals

    Article • Chemistry - A European Journal, July 2000, Wiley

    Professor Juan J. Novoa

  130. Stereochemistry of Phenyl -Nitronyl Nitroxide Radicals

    Article • Chemistry - A European Journal, July 2000, Wiley

    Professor Juan J. Novoa

  131. The microscopic basis of the intermolecular magnetism. An ab initio study on molecular crystals

    Article • Journal of Molecular Structure THEOCHEM, July 2000, Elsevier

    Professor Juan J. Novoa

  132. Magnetic Coupling in End-to-End Azido-Bridged Copper and Nickel Binuclear Complexes:  A Theoretical Study

    Article • Inorganic Chemistry, June 2000, American Chemical Society (ACS)

    Professor Juan J. Novoa, Professor Eliseo Ruiz Sabín

  133. Theoretical Study of the Mechanism of Carbonyl Insertion Reactions Catalyzed by Nickel Complexes

    Article • Organometallics, April 2000, American Chemical Society (ACS)

    Professor Juan J. Novoa

  134. The C–H⋯π bonds: strength, identification, and hydrogen-bonded nature: a theoretical study

    Article • Chemical Physics Letters, February 2000, Elsevier

    Professor Juan J. Novoa

  135. ChemInform Abstract: Supramolecular Architectures and Magnetic Interactions in Crystalline α‐Nitronyl Nitroxide Radicals

    Article • ChemInform, January 2000, Wiley

    Professor Juan J. Novoa

  136. Proton Transfer Reactions within Water Clusters: A Model Study Using X⋯(H2O)n Clusters (X=H2O, NH3, H2S, HCl)

    Article • January 2000, Springer Science + Business Media

    Professor Juan J. Novoa

  137. Are all short O–H···O contacts hydrogen bonds? A quantitative look at the nature of O–H···O intermolecular hydrogen bonds

    Article • New Journal of Chemistry, January 2000, Royal Society of Chemistry

    Professor Juan J. Novoa

  138. Strength and Directionality of the S⋅⋅⋅S Intermolecular Interactions Present in TTF-Based Molecular Crystals. A Combined Statistical and Ab Initio Study

    Article • Chemistry - A European Journal, December 1999, Wiley

    Professor Juan J. Novoa

  139. Determination of the Spin Distribution in Nitronylnitroxides by Solid-State 1H, 2H, and 13C NMR Spectroscopy

    Article • Journal of the American Chemical Society, October 1999, American Chemical Society (ACS)

    Professor Juan J. Novoa

  140. Does the McConnell-I Model Really Work? An ab Initio Study of the Magnetic Character of Some Intermolecular Contacts

    Article • Molecular Crystals and Liquid Crystals Science and Technology Section A Molecular Crystals and Liquid Crystals, September 1999, Taylor & Francis

    Professor Juan J. Novoa

  141. A computational study of the Dougherty model for the prediction of high-spin states in organic chemistry

    Article • Theoretical Chemistry Accounts, June 1999, Springer Science + Business Media

    Professor Juan J. Novoa

  142. Architecture of purely organic molecular magnets: Crystal packing rationalization of some α-nitronyl nitroxides using the crystal packing functional group analysis

    Article • Synthetic Metals, June 1999, Elsevier

    Professor Juan J. Novoa

  143. ChemInform Abstract: Crystal Engineering of Purely Organic Molecular Magnets: What Can ab initio Computations Tell Us?

    Article • ChemInform, May 1999, Wiley

    Professor Juan J. Novoa

  144. Structure–Magnetism Relationships in -Nitronyl Nitroxide Radicals

    Article • Chemistry - A European Journal, May 1999, Wiley

    Professor Juan J. Novoa

  145. Structure-Magnetism Relationships inα-Nitronyl Nitroxide Radicals

    Article • Chemistry - A European Journal, May 1999, Wiley

    Professor Juan J. Novoa

  146. Electrostatic compression on non-covalent interactions: the case of π stacks involving ions

    Article • New Journal of Chemistry, January 1999, Royal Society of Chemistry

    Professor Juan J. Novoa, Professor Dario Braga

  147. Intermolecular Interactions in Molecular Crystals Studied by ab initio Methods

    Article • January 1999, Springer Science + Business Media

    Professor Juan J. Novoa

  148. Crystal Engineering of Purely Organic Molecular Magnets: What can AB Initio Computations Tell Us?

    Article • January 1999, Springer Science + Business Media

    Professor Juan J. Novoa

  149. Structure–Magnetism Relationships in α-Nitronyl Nitroxide Radicals: Pitfalls and Lessons to be Learned

    Article • Advanced Materials, December 1998, Wiley

    Professor Juan J. Novoa

  150. Structure-Magnetism Relationships in α-Nitronyl Nitroxide Radicals: Pitfalls and Lessons to be Learned

    Article • Advanced Materials, December 1998, Wiley

    Professor Juan J. Novoa

  151. On the Validity of the McConnell-I Model of Ferromagnetic Interactions:  The [2.2]Paracyclophane Example

    Article • The Journal of Physical Chemistry A, October 1998, American Chemical Society (ACS)

    Professor Juan J. Novoa

  152. Are non-linear C–H⋯O contacts hydrogen bonds or Van der Waals interactions?

    Article • Chemical Physics Letters, July 1998, Elsevier

    Professor Juan J. Novoa

  153. Potential energy surface of weakly bonded intermolecular complexes: does one need counterpoise corrections for a proper representation? A numerical test using near complete basis sets

    Article • Chemical Physics Letters, March 1998, Elsevier

    Professor Juan J. Novoa

  154. Framework Bonding and Coordination Sphere Rearrangement in the M2X2Cores of Synthetic Analogues of Oxyhemocyanin and Related Cu and Pt Complexes

    Article • Inorganic Chemistry, February 1998, American Chemical Society (ACS)

    Professor Juan J. Novoa

  155. Inter-anion O–H−···O− hydrogen bond like interactions: the breakdown of the strength–length analogy

    Article • Chemical Communications, January 1998, Royal Society of Chemistry

    Professor Juan J. Novoa, Professor Dario Braga

  156. C–H···O Hydrogen bonds in the mixed-valence salt [(η6-C6H6)2Cr]+[CrO3(OCH3)]- and the breakdown of the length/strength analogy

    Article • New Journal of Chemistry, January 1998, Royal Society of Chemistry

    Professor Juan J. Novoa

  157. Cowpea (Vigna unguiculata) protein concentrate as replacement for fish meal in diets for tilapia (Oreochromis niloticus) fry

    Article • Aquaculture, December 1997, Elsevier

    Professor Juan J. Novoa, Dr Miguel A. Olvera-Novoa

  158. Strength and directionality of the C(sp3)H⋯S(sp3) interaction. An ab initio study using the H2S⋯CH4 model complex

    Article • Chemical Physics Letters, November 1997, Elsevier

    Professor Juan J. Novoa

  159. Theoretical Analysis of the Packing and Polimorphism of Molecular Crystals Using Quantum Mechanical Methods: The Packing of the 2-Hydro Nitronyl Nitroxide

    Article • Molecular Crystals and Liquid Crystals Science and Technology Section A Molecular Crystals and Liquid Crystals, October 1997, Taylor & Francis

    Professor Juan J. Novoa

  160. Structure of the First Solvation Shell of the Hydroxide Anion. A Model Study Using OH-(H2O)n (n = 4, 5, 6, 7, 11, 17) Clusters

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

    Professor Juan J. Novoa

  161. A Theoretical Analysis of the Packing and Polymorphism of the 2-Hydro Nttronyl Nitroxide Crystal

    Article • Molecular Crystals and Liquid Crystals Science and Technology Section A Molecular Crystals and Liquid Crystals, October 1997, Taylor & Francis

    Professor Juan J. Novoa

  162. Density functional computations on the structure and stability of OH−(H2O)n (n = 1−3) clusters. A test study

    Article • Chemical Physics Letters, May 1997, Elsevier

    Professor Juan J. Novoa

  163. Substituent effects in intermolecular C(sp3)-H ⋯ O(sp3) contacts: how strong can a C(sp3)-H ⋯ O(sp3) hydrogen bond be?

    Article • Chemical Physics Letters, February 1997, Elsevier

    Professor Juan J. Novoa

  164. Theoretical analysis of the crystal packing of nitronyl nitroxide radicals: the packing of the α-2-hydro nitronyl nitroxide radical

    Article • Chemical Physics Letters, January 1997, Elsevier

    Professor Juan J. Novoa

  165. Organic Ferromagnets. Hydrogen Bonded Supramolecular Magnetic Organizations Derived from Hydroxylated Phenyl ?-Nitronyl Nitroxide Radicals

    Article • Journal de Physique I, December 1996, EDP Sciences

    Professor Juan J. Novoa

  166. The symmetry breaking problem in the triflouride anion: A multireference approach

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

    Professor Juan J. Novoa

  167. The determinant role of water in the ionic dissociation of HO2

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

    Professor Juan J. Novoa

  168. A theoretical study of the ionic dissociation of HF, HCl, and H2S in water clusters

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

    Professor Juan J. Novoa

  169. Structures and Interaction Energies of Mixed Dimers of NH3, H2O, and HF by Hartree-Fock, Møller-Plesset, and Density-Functional Methodologies

    Article • May 1996, American Chemical Society (ACS)

    Professor Juan J. Novoa

  170. On the usefulness of the counterpoise method on hydrogen-bonded complexes: a numerical test using near complete basis sets on H2O … HF, (H2O)2, (HF) 2 and CH4…H2O

    Article • Chemical Physics Letters, March 1996, Elsevier

    Professor Juan J. Novoa

  171. Kinetics of the Proton Transfer in X···(H2O)4 Clusters (X = H2O, NH3, H2S, and HCl):  Evidence of a Concerted Mechanism

    Article • The Journal of Physical Chemistry B, January 1996, American Chemical Society (ACS)

    Professor Juan J. Novoa

  172. Ionization of Bases in Water:  Structure and Stability of the NH4+···OH- Ionic Forms in Ammonia−Water Clusters

    Article • The Journal of Physical Chemistry B, January 1996, American Chemical Society (ACS)

    Professor Juan J. Novoa

  173. Bis(ethylenethio)tetrathiafulvalene (BET‐TTF), an organic donor with high electrical conductivity

    Article • Advanced Materials, December 1995, Wiley

    Professor Juan J. Novoa

  174. Ab initio computation of the potential energy surfaces of the water·hydrocarbon complexes H2O·C2H2, H2O·C2H4 and H2O·CH4: minimum energy structures, vibrational frequencies and hydrogen bond energies

    Article • Chemical Physics, November 1995, Elsevier

    Professor Juan J. Novoa

  175. Evaluation of the Density Functional Approximation on the Computation of Hydrogen Bond Interactions

    Article • The Journal of Physical Chemistry B, October 1995, American Chemical Society (ACS)

    Professor Juan J. Novoa

  176. Evidence of the existence of dissociated water molecules in water clusters

    Article • The Journal of Chemical Physics, September 1995, American Institute of Physics

    Professor Juan J. Novoa

  177. Ab Initio Computation of the Spin Population of Substituted α-Nitronyl Nitroxide Radicals

    Article • Molecular Crystals and Liquid Crystals Science and Technology Section A Molecular Crystals and Liquid Crystals, September 1995, Taylor & Francis

    Professor Juan J. Novoa

  178. The Hydrogen Bonding Strategy. A New Approach Towards Purely Organic/Molecular Ferromagnets

    Article • Molecular Crystals and Liquid Crystals Science and Technology Section A Molecular Crystals and Liquid Crystals, September 1995, Taylor & Francis

    Professor Juan J. Novoa

  179. On the Bonding Nature of the M.cntdot. .cntdot. .cntdot.M Interactions in Dimers of Square-Planar Pt(II) and Rh(I) Complexes

    Article • Journal of the American Chemical Society, July 1995, American Chemical Society (ACS)

    Professor Juan J. Novoa

  180. CH…S and S…S: Two major forces in organic conductors

    Article • Advanced Materials, February 1995, Wiley

    Professor Juan J. Novoa

  181. Ab Initio Study of the Intermolecular Interactions in the Hofmann Clathrates

    Article • The Journal of Physical Chemistry B, February 1995, American Chemical Society (ACS)

    Professor Juan J. Novoa, Professor Eliseo Ruiz Sabín

  182. Heterodox Bonding Effects between Transition Metal Atoms

    Article • January 1995, Springer Science + Business Media

    Professor Juan J. Novoa

  183. A comparative study on the structure of M2Se and M2I+ (M = Ag, Au) using pseudopotentials and full Ab initio methods

    Article • International Journal of Quantum Chemistry, September 1994, Wiley

    Professor Juan J. Novoa

  184. Theoretical study of the structure and vibrational spectra of the (H2O)2…HF and H2O…(HF)2 molecular complexes

    Article • International Journal of Quantum Chemistry, September 1994, Wiley

    Professor Juan J. Novoa

  185. Accurate computation of the normal and reverse complexes between water and hydrogen fluoride

    Article • Chemical Physics, September 1994, Elsevier

    Professor Juan J. Novoa

  186. A numerical evaluation of the counterpoise method on hydrogen bond complexes using near complete basis sets

    Article • Chemical Physics Letters, July 1994, Elsevier

    Professor Juan J. Novoa

  187. Pyramidality and metal-metal multiple bonding: structural correlations and theoretical study

    Article • Journal of the American Chemical Society, July 1993, American Chemical Society (ACS)

    Professor Juan J. Novoa

  188. Die Stärke von C‐H… O‐Wasserstoffbrücken und die ekliptische Anordnung einer Csp3‐CH3‐Bindung in einem tricyclischen Orthoamid‐Trihydrat

    Article • Angewandte Chemie, April 1993, Wiley

    Professor Juan J. Novoa

  189. On the Strength of the CH…︁O Hydrogen Bond and the Eclipsed Arrangement of the Methyl Group in a Tricyclic Orthoamide Trihydrate

    Article • Angewandte Chemie International Edition in English, April 1993, Wiley

    Professor Juan J. Novoa

  190. Accurate calculation of the electron affinities of the group-13 atoms

    Article • Chemical Physics, October 1992, Elsevier

    Professor Juan J. Novoa

  191. On the structures, stabilities and fragmentation patterns of carbon clusters including Buckminsterfullerene

    Article • Inorganica Chimica Acta, August 1992, Elsevier

    Professor Juan J. Novoa

  192. Intermolecular interactions involving C-H bonds, 3, Structure and energetics of the interaction between CH{sub 4} and CN{sup {minus}}

    Article • December 1991, Office of Scientific and Technical Information (OSTI)

    Professor Juan J. Novoa

  193. The nature of intramolecular hydrogen-bonded and non-hydrogen-bonded conformations of simple di- and triamides

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

    Professor Juan J. Novoa

  194. Interaction energies associated with short intermolecular contacts of C–H bonds. A b i n i t i ...

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

    Professor Juan J. Novoa

  195. Interaction energies associated with short intermolecular contacts of CH bonds. 4. Ab initio computational study of CH…anion interactions in CH4…X− (X=F, Cl, Br, I)

    Article • Chemical Physics Letters, May 1991, Elsevier

    Professor Juan J. Novoa

  196. Mono- and multireference Moller-Plesset computation of the electron affinity. A full configuration interaction analysis on first-row atoms and their hydrides

    Article • The Journal of Physical Chemistry B, April 1991, American Chemical Society (ACS)

    Professor Juan J. Novoa

  197. Nature of short Li .bul. .bul. .bul. H-C contact interactions in organolithium compounds and its implication

    Article • The Journal of Organic Chemistry, April 1991, American Chemical Society (ACS)

    Professor Juan J. Novoa

  198. Interactions energies associated with short intermolecular contacts of C–H bonds. II. A b i n i t i ...

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

    Professor Juan J. Novoa

  199. Interaction energies associated with short intermolecular contacts of C—H bonds. Structure and energetics of the interaction between CH4 and CN−

    Article • Chemical Physics Letters, March 1991, Elsevier

    Professor Juan J. Novoa

  200. Interaction energies associated with short intermolecular contacts of carbon-hydrogen bonds. 1. Ab initio computational study of C-H.cntdot..cntdot..cntdot.anion interactions, C-H.cntdot..cntdot..cntdot.X-(X- = I3-, IBr2-, ICl2-)

    Article • Inorganic Chemistry, January 1991, American Chemical Society (ACS)

    Professor Juan J. Novoa

  201. The large range of chromium-chromium quadruple bond distances: structural and theoretical analysis

    Article • Journal of the American Chemical Society, November 1990, American Chemical Society (ACS)

    Professor Juan J. Novoa

  202. Ab Initio Computational Study of the C-H…Donor and C-H…Anion Contact Interactions in Organic Donor Salts

    Article • Molecular Crystals and Liquid Crystals Incorporating Nonlinear Optics, April 1990, Taylor & Francis

    Professor Juan J. Novoa

  203. Recent Progress in the Development of Structure-Property Correlations for κ-Phase Organic Superconductors

    Article • Molecular Crystals and Liquid Crystals Incorporating Nonlinear Optics, April 1990, Taylor & Francis

    Professor Juan J. Novoa

  204. Structural and Electronic Properties of TXF-TCNQ (X ˭ S, Se, Te)

    Article • Molecular Crystals and Liquid Crystals Incorporating Nonlinear Optics, April 1990, Taylor & Francis

    Professor Juan J. Novoa

  205. Similarities and differences in the structural and electronic properties of .kappa.-phase organic conducting and superconducting salts [Erratum to document cited in CA111(26):245668n]

    Article • Inorganic Chemistry, April 1990, American Chemical Society (ACS)

    Professor Juan J. Novoa

  206. A full-CI analysis of the single- and multi-reference Møller—Plesset methods for the computation of electron affinities

    Article • Chemical Physics Letters, February 1990, Elsevier

    Professor Juan J. Novoa

  207. Nature of Chalcogen⋯Chalcogen Contact Interactions in Organic Donor-Molecule Salts

    Article • January 1990, Springer Science + Business Media

    Professor Juan J. Novoa

  208. Importance of C-H⋯Donor and C-H⋯Anion Contact Interactions for the Crystal Packing, the Lattice Softness and the Superconducting Transition Temperatures of Organic Conducting Salts

    Article • January 1990, Springer Science + Business Media

    Professor Juan J. Novoa

  209. Similarities and differences in the structural and electronic properties of .kappa.-phase organic conducting and superconducting salts

    Article • Inorganic Chemistry, December 1989, American Chemical Society (ACS)

    Professor Juan J. Novoa

  210. Jacobi Rotations: A General Procedure for Electronic Energy Optimization

    Article • January 1989, Elsevier

    Professor Juan J. Novoa, Professor Ramon Carbó-Dorca

  211. Structure and stability of the X3- systems (X = fluoride, chloride, bromide, iodide) and their interaction with cations

    Article • The Journal of Physical Chemistry B, November 1988, American Chemical Society (ACS)

    Professor Juan J. Novoa

  212. A quantum chemical study of the electroreduction of 2-cyclohexen-1-one

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

    Professor Juan J. Novoa

  213. Theoretical computation of the electronic affinity of the BO and BO2 molecules.

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

    Professor Juan J. Novoa

  214. On the computation of molecular electronic affinities

    Article • November 1987

    Professor Juan J. Novoa

  215. Structure and stability of tetraatomic bromine and ion, Br4 and Br42-, and their interaction with cations and transition metals

    Article • Journal of the American Chemical Society, October 1987, American Chemical Society (ACS)

    Professor Juan J. Novoa

  216. Potential energy surfaces for the X+⋯CO2 (X = Na, K) systems

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

    Professor Juan J. Novoa

  217. Ab initio studies on van der Waals molecules. A comparative study with several basis sets of the C2v HeLi2 system

    Article • Journal of Computational Chemistry, January 1987, Wiley

    Professor Juan J. Novoa

  218. The diradical nature of ketocarbenes occurring in the Wolff rearrangement. An MC-SCF study

    Article • Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical Physics, January 1987, Royal Society of Chemistry

    Professor Juan J. Novoa

  219. The mechanism of electrical conductivity along polyhalide chains

    Article • Chemical Physics Letters, December 1986, Elsevier

    Professor Juan J. Novoa

  220. A quantum approach to the mechanism of electrochemical reductions

    Article • Canadian Journal of Chemistry, December 1986, Canadian Science Publishing

    Professor Juan J. Novoa

  221. Theoretical study of the vibrational-rotational spectra of diatomic molecules: A quantum chemistry experiment

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

    Professor Juan J. Novoa

  222. MINDO/3 computed proton affinities

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

    Professor Juan J. Novoa

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

    Article • Chemical Physics Letters, April 1986, Elsevier

    Professor Juan J. Novoa, Jaime Rubio Martinez

  224. Accurate electron affinities of several diatomic and triatomic molecules

    Article • Chemical Physics Letters, January 1986, Elsevier

    Professor Juan J. Novoa

  225. Energy, correlation energy and monoelectronic properties in the general contraction scheme

    Article • Journal of Molecular Structure THEOCHEM, November 1985, Elsevier

    Professor Juan J. Novoa

  226. Electron affinities: Basis and correlation effects

    Article • Chemical Physics Letters, August 1985, Elsevier

    Professor Juan J. Novoa

  227. Structure and stability of diprotonated formaldehyde

    Article • Journal of Molecular Structure THEOCHEM, March 1985, Elsevier

    Professor Juan J. Novoa

  228. Structure and stability of diprotonated formaldehyde

    Article • Journal of Molecular Structure THEOCHEM, March 1985, Elsevier

    Professor Juan J. Novoa

  229. Multiconfigurational calculations using Elementary Jacobi Rotations

    Article • Journal of Molecular Structure THEOCHEM, February 1985, Elsevier

    Professor Juan J. Novoa, Professor Ramon Carbó-Dorca

  230. The general scheme. An hydride test on the energy and monoelectronic properties.

    Article • Journal of Molecular Structure THEOCHEM, February 1985, Elsevier

    Professor Juan J. Novoa

  231. Energy variation and elementary Jacobi rotations

    Article • Journal of Molecular Structure THEOCHEM, May 1983, Elsevier

    Professor Juan J. Novoa, Professor Ramon Carbó-Dorca

  232. Energy variation and elementary Jacobi rotations

    Article • Journal of Molecular Structure, January 1983, Elsevier

    Professor Juan J. Novoa

  233. The Mechanism of the Through-Space Magnetic Interactions in Purely Organic Molecular Magnets

    Article • Springer Science + Business Media

    Professor Juan J. Novoa

  234. The Nature of the C–H· · ·X Intermolecular Interactions in Molecular Crystals. A Theoretical Perspective

    Article • Springer Science + Business Media

    Professor Juan J. Novoa

  235. From Bonds to Packing: An Energy-Based Crystal Packing Analysis for Molecular Crystals Packing Analysis for Molecular Crystals

    Article • Springer Science + Business Media

    Professor Juan J. Novoa