J. Jornet-Somoza

发表

Insights into colour-tuning of chlorophyll optical response in green plants.

Xavier Andrade, Joseba Alberdi-Rodriguez, Micael J. T. Oliveira, 2015, Physical chemistry chemical physics : PCCP.

A basic electro-topological descriptor for the prediction of organic molecule geometries by simple machine learning

Angel Rubio, A. H. Larsen, J. Jornet-Somoza, 2022, 2210.10700.

Covalent C-N Bond Formation Through a Surface Catalyzed Thermal Cyclodehydrogenation.

S. Louie, Á. Rubio, F. Fischer, 2020, Journal of the American Chemical Society.

Electronic Descriptors for Supervised Spectroscopic Predictions

Angel Rubio, J. Jornet-Somoza, L. Montero-Cabrera, 2022, Journal of chemical theory and computation.

First-principles bottom-up study of 1D to 3D magnetic transformation in the copper pyrazine dinitrate S = (1)/(2) antiferromagnetic crystal.

J. Novoa, M. Robb, J. Jornet-Somoza, 2010, Inorganic chemistry.

Synthesis, structure, magnetic behavior, and theoretical analysis of diazine-bridged magnetic ladders: Cu(quinoxoline)X2 and Cu(2,3-dimethylpyrazine)X2 (X = Cl, Br).

F. Mota, J. Novoa, J. Jornet-Somoza, 2012, Inorganic chemistry.

Dividing the spoils: role of pyrazine ligands and perchlorate counterions in the magnetic properties of bis(pyrazine)diperchloratecopper(II), [Cu(pz)2](ClO4)2.

J. Novoa, J. Jornet-Somoza, M. Turnbull, 2013, Inorganic chemistry.

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

J. Novoa, J. Jornet-Somoza, M. Deumal, 2011, Chemical Society reviews.

Pitfalls on evaluating pair exchange interactions for modelling molecule-based magnetism

J. Novoa, J. Jornet-Somoza, J. Ribas-Ariño, 2021, Journal of Materials Chemistry C.

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, 2021, Dalton transactions.

Revising the common understanding of metamagnetism in the molecule-based bisdithiazolyl BDTMe compound.

J. Jornet-Somoza, C. Climent, M. Deumal, 2019, Physical chemistry chemical physics : PCCP.

Origin of the magnetic bistability in molecule-based magnets: a first-principles bottom-up study of the TTTA crystal.

F. Mota, J. Novoa, J. Jornet-Somoza, 2010, Journal of the American Chemical Society.

A Definition of the Magnetic Transition Temperature Using Valence Bond Theory.

M. Robb, J. Jornet-Somoza, M. Deumal, 2018, The journal of physical chemistry. A.

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems.

David A. Strubbe, Shunsuke A. Sato, Alicia R. Welden, 2019, The Journal of chemical physics.

Error estimation in IBM Quantum Computers

J. Jornet-Somoza, Nahual Sobrino, J. Borge, 2023 .

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

J. Novoa, J. Jornet-Somoza, M. Turnbull, 2009 .

Vertical transition energies vs. absorption maxima: illustration with the UV absorption spectrum of ethylene.

H. Meyer, M. Robb, J. Jornet-Somoza, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

A generalised 17-state vibronic-coupling Hamiltonian model for ethylene.

H. Meyer, M. Robb, J. Jornet-Somoza, 2012, The Journal of chemical physics.

Real-Time Propagation TDDFT and Density Analysis for Exciton Coupling Calculations in Large Systems

J. Jornet-Somoza, I. Lebedeva, 2019, Journal of chemical theory and computation.

Error estimation in current noisy quantum computers

J. Jornet-Somoza, Nahual Sobrino, J. Borge, 2023, 2302.06870.

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

J. Novoa, J. Jornet-Somoza, M. Deumal, 2011, Chemical Society reviews.

Optical properties and exciton transfer between N-heterocyclic carbene iridium(III) complexes for blue light-emitting diode applications from first principles.

J. Jornet-Somoza, Irina V. Lebedeva, 2023, The Journal of chemical physics.