| Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems N Tancogne-Dejean, MJT Oliveira, X Andrade, H Appel, CH Borca, ... The Journal of chemical physics 152 (12), 2020 | 364 | 2020 |
| Synthesis, structure, and magnetic properties of an antiferromagnetic spin-ladder complex: Bis (2, 3-dimethylpyridinium) tetrabromocuprate A Shapiro, CP Landee, MM Turnbull, J Jornet, M Deumal, JJ Novoa, ... Journal of the American Chemical Society 129 (4), 952-959, 2007 | 140 | 2007 |
| Calculation of microscopic exchange interactions and modelling of macroscopic magnetic properties in molecule-based magnets JJ Novoa, M Deumal, J Jornet-Somoza Chemical Society Reviews 40 (6), 3182-3212, 2011 | 80 | 2011 |
| Origin of the magnetic bistability in molecule-based magnets: a first-principles bottom-up study of the TTTA crystal CS Clarke, J Jornet-Somoza, F Mota, JJ Novoa, M Deumal Journal of the American Chemical Society 132 (50), 17817-17830, 2010 | 78 | 2010 |
| Direct versus Mediated Through‐Space Magnetic Interactions: A First Principles, Bottom‐Up Reinvestigation of the Magnetism of the Pyridyl‐Verdazyl: Hydroquinone Molecular Co … J Jornet, M Deumal, J Ribas‐Ariño, MJ Bearpark, MA Robb, RG Hicks, ... Chemistry–A European Journal 12 (15), 3995-4005, 2006 | 67 | 2006 |
| Insights into colour-tuning of chlorophyll optical response in green plants J Jornet-Somoza, J Alberdi-Rodriguez, BF Milne, X Andrade, ... Physical Chemistry Chemical Physics 17 (40), 26599-26606, 2015 | 59 | 2015 |
| Synthesis, structure, and magnetic behavior of bis (2-amino-5-fluoropyridinium) tetrachlorocuprate (II) L Li, MM Turnbull, CP Landee, J Jornet, M Deumal, JJ Novoa, JL Wikaira Inorganic chemistry 46 (26), 11254-11265, 2007 | 55 | 2007 |
| First-Principles Bottom-Up Study of 1D to 3D Magnetic Transformation in the Copper Pyrazine Dinitrate S = 1/2 Antiferromagnetic Crystal J Jornet-Somoza, M Deumal, MA Robb, CP Landee, MM Turnbull, ... Inorganic chemistry 49 (4), 1750-1760, 2010 | 43 | 2010 |
| Real-time propagation TDDFT and density analysis for exciton coupling calculations in large systems J Jornet-Somoza, I Lebedeva Journal of Chemical Theory and Computation 15 (6), 3743-3754, 2019 | 37 | 2019 |
| Synthesis, Structure, Magnetic Behavior, and Theoretical Analysis of Diazine-Bridged Magnetic Ladders: Cu(quinoxoline)X2 and Cu(2,3-dimethylpyrazine)X2 (X … J Jornet-Somoza, N Codina-Castillo, M Deumal, F Mota, JJ Novoa, ... Inorganic Chemistry 51 (11), 6315-6325, 2012 | 33 | 2012 |
| Dividing the Spoils: Role of Pyrazine Ligands and Perchlorate Counterions in the Magnetic Properties of Bis(pyrazine)diperchloratecopper(II), [Cu(pz)2](ClO4)2 S Vela, J Jornet-Somoza, MM Turnbull, R Feyerherm, JJ Novoa, ... Inorganic Chemistry 52 (22), 12923-12932, 2013 | 28 | 2013 |
| A generalised 17-state vibronic-coupling Hamiltonian model for ethylene J Jornet-Somoza, B Lasorne, MA Robb, HD Meyer, D Lauvergnat, F Gatti The Journal of Chemical Physics 137 (8), 2012 | 27 | 2012 |
| Vertical transition energies vs. absorption maxima: Illustration with the UV absorption spectrum of ethylene B Lasorne, J Jornet-Somoza, HD Meyer, D Lauvergnat, MA Robb, F Gatti Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 119, 52-58, 2014 | 25 | 2014 |
| Covalent C–N bond formation through a surface catalyzed thermal cyclodehydrogenation I Piskun, R Blackwell, J Jornet-Somoza, F Zhao, A Rubio, SG Louie, ... Journal of the American Chemical Society 142 (8), 3696-3700, 2020 | 24 | 2020 |
| The Magnetism of (5MAP)2CuBr4 [5MAP = 5-Methyl-2-aminopyridinium]: A Quasi-2D or a 3D Magnetic System? J Jornet-Somoza, M Deumal, CP Landee, MM Turnbull, JJ Novoa Inorganic chemistry 49 (17), 8017-8024, 2010 | 17 | 2010 |
| The origin of the bistability in the thiazyl radical 1, 3, 5-trithia-2, 4, 6-triazapentalenyl (TTTA): A first principles bottom-up investigation of the magnetic properties of … CS Clarke, J Jornet, M Deumal, JJ Novoa Polyhedron 28 (9-10), 1614-1619, 2009 | 16 | 2009 |
| On the existence of temperature induced changes in the magnetic topology of crystals that show no first-order crystallographic phase transitions J Jornet-Somoza, M Deumal, MM Turnbull, JJ Novoa Polyhedron 28 (9-10), 1965-1971, 2009 | 15 | 2009 |
| A first-principles bottom-up study of the magnetic interaction mechanism in the bulk ferromagnet p-O2N-C6F4-CNSSN J Jornet, MA Robb, M Deumal, JJ Novoa Inorganica Chimica Acta 361 (12-13), 3586-3592, 2008 | 11 | 2008 |
| Revising the common understanding of metamagnetism in the molecule-based bisdithiazolyl BDTMe compound C Climent, S Vela, J Jornet-Somoza, M Deumal Physical Chemistry Chemical Physics 21 (23), 12184-12191, 2019 | 10 | 2019 |
| Disentangling the magnetic dimensionality of an alleged magnetically isolated cuprate spin-ladder CuHpCl system: a long-lasting issue J Jornet-Somoza, F Cosi, M Fumanal, M Deumal Dalton Transactions 50 (5), 1754-1765, 2021 | 8 | 2021 |