Juan J. Novoa

Overview

Best Publications

• Evaluation of the Density Functional Approximation on the Computation of Hydrogen Bond Interactions

  Juan J. Novoa;Carlos Sosa

  362
  Citations

• Choice of coordination number in d10 complexes of group 11 metals.

  M. Angels Carvajal;Juan J. Novoa;Santiago Alvarez

  240
  Citations

• Strain index, lattice softness and superconductivity of organic donor-molecule salts: Crystal and electronic structures of three isostructural salts k-(BEDT- TTF)2Cu[N(CN)2]X (X=Cl, Br, I)

  Urs Geiser;Arthur J. Schults;Hsien-Hau Wang;Diana M. Watkins

  219
  Citations

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

  Juan J. Novoa;Fernando Mota

  199
  Citations

• 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

  Rico E. Del Sesto;Joel S. Miller;Pilar Lafuente;Juan J. Novoa

  192
  Citations

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

  Juan J. Novoa;Pilar Lafuente;Rico E. Del Sesto;Joel S. Miller

  192
  Citations

• Four-center carbon-carbon bonding.

  Joel S. Miller;Juan J. Novoa

  189
  Citations

• 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

  Emiliana D'Oria;Juan J. Novoa

  179
  Citations

• High-Temperature magnetic ordering in a new organic magnet

  Fernando Palacio;Guillermo Antorrena;Miguel Castro;Ramón Burriel

  177
  Citations

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

  Chengteh Lee;Carlos Sosa;Marc Planas;Juan J. Novoa

  175
  Citations

• Magnetic coupling in end-to-end azido-bridged copper and nickel binuclear complexes: a theoretical study.

  Fabrizia Fabrizi de Biani;Eliseo Ruiz;Joan Cano;Juan J. Novoa

  170
  Citations

• The nature of intermolecular CuI...CuI interactions: a combined theoretical and structural database analysis.

  M. Angels Carvajal;Santiago Alvarez;Juan J. Novoa

  165
  Citations

• CH…S and S…S: Two major forces in organic conductors

  Juan J. Novoa;M. Carme Rovira;Concepció Rovira;Jaume Veciana

  151
  Citations

• Synthesis, structure, and magnetic properties of an antiferromagnetic spin-ladder complex: bis(2,3-dimethylpyridinium) tetrabromocuprate.

  Alexander Shapiro;Christopher P. Landee;Mark M. Turnbull;Joaquim Jornet

  142
  Citations

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

  Gordon D. McManus;Jeremy M. Rawson;Neil Feeder;Joost van Duijn

  141
  Citations

• Comparative analysis of the multicenter, long bond in [TCNE]*- and phenalenyl radical dimers: a unified description of multicenter, long bonds.

  Fernando Mota;Joel S. Miller;Juan J. Novoa

  141
  Citations

• Ligand macrocycle structural effects on copper-dioxygen reactivity.

  Bernice M. T. Lam;Jason A. Halfen;Victor G. Young;John R. Hagadorn

  130
  Citations

• Structure–Magnetism Relationships in α-Nitronyl Nitroxide Radicals

  Mercè Deumal;Joan Cirujeda;Jaume Veciana;Juan J. Novoa

  127
  Citations

• Interaction energies associated with short intermolecular contacts of C–H bonds. Abinitio computational study of the C–H⋅⋅⋅O contact interaction in CH4⋅⋅⋅OH2

  Juan J. Novoa;Benito Tarron;Myung‐Hwan Whangbo;Jack M. Williams

  123
  Citations

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

  Juan J. Novoa;Gabriel Aullon;Pere Alemany;Santiago Alvarez

  122
  Citations

• New κ-phase materials, κ-(ET)2Cu[N(CN)2]X.X=Cl, Br and I. The synthesis, structure and superconductivity above 11 K in the Cl (Tc = 12.8 K, 0.3 kbar) and Br(Tc = 11.6 K) salts

  Hsien-Hau Wang;K. D. Carlson;U. Geiser;A. M. Kini

  121
  Citations