Nonempirical (double‐hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigation von Hernández‐Martínez, Laura, Brémond, Eric, Pérez‐Jiménez, Angel J., San‐Fabián, Emilio, Adamo, Carlo, Sancho‐García, Juan C.

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Investigating the (Poly)Radicaloid Nature of Real-World Organic Compounds with DFT-Based Methods von Salvitti, Giovanna, Negri, Fabrizia, Pérez-Jiménez, Ángel J, San-Fabián, Emilio, Casanova, David, Sancho-García, Juan Carlos

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N‐doped cycloparaphenylenes: Tuning electronic properties for applications in thermally activated delayed fluorescence von Graham, Christina, Moral, Mónica, Muccioli, Luca, Olivier, Yoann, Pérez‐Jiménez, Ángel J., Sancho‐García, Juan‐Carlos

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Conductance Enhancement in Nanographene−Gold Junctions by Molecular π-Stacking von Pérez-Jiménez, Ángel J, Sancho-García, Juan C

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Quadratic integrand double-hybrid made spin-component-scaled von Brémond, Éric, Savarese, Marika, Sancho-García, Juan C., Pérez-Jiménez, Ángel J., Adamo, Carlo

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Using circumacenes to improve organic electronics and molecular electronics: design clues von Pérez-Jiménez, Ángel J, Sancho-García, Juan C

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Uncovering Transport Properties of 4,4‘-Bipyridine/Gold Molecular Nanobridges von Pérez-Jiménez, Ángel J

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Combining two-body density correlation functionals with multiconfigurational wave functions using natural orbitals and occupation numbers von Pérez-Jiménez, Angel J, Pérez-Jordá, José M, Sancho-García, Juan C

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Carbolithiation of Simple Terminal and Strained Internal Alkenes by the Naphthalene and the Biphenyl Dianion: New Modes of Reactivity of Highly Reduced Organic Species in Solution von Melero, Cristóbal, Guijarro, Albert, Baumann, Vitus, Pérez-Jiménez, Ángel J., Yus, Miguel

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Theoretical Insights for Materials Properties of Cyclic Organic Nanorings von Pérez‐Jiménez, Ángel J., Sancho‐García, Juan C.

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Merging multiconfigurational wavefunctions and correlation functionals to predict magnetic coupling constants von Pérez-Jiménez, Ángel J., Pérez-Jordá, José M., Moreira, Ibério de P. R., Illas, Francesc

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Molecular Electronics with Endohedral Metallofullerenes:  The Test Case of La2@C80 Nanojunctions von Pérez-Jiménez, Ángel J

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Torsional potential of 4,4'-bipyridine: ab initio analysis of dispersion and vibrational effects von Pérez-Jiménez, Angel J, Sancho-García, Juan C, Pérez-Jordá, José M

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Density-functional study of van der Waals forces on rare-gas diatomics: Hartree–Fock exchange von Pérez-Jordá, José M., San-Fabián, Emilio, Pérez-Jiménez, Angel J.

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Self-consistent field calculations using two-body density functionals for correlation energy component: II. Small molecules von Moscardó, F., Pérez-Jiménez, Angel J., Cjuno, J. Américo

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Correlation energy functionals dependent on an effective number of electrons: charged species and equilibrium geometries von Pérez-Jiménez, Angel J, Pastor-Abia, Luis, Pérez-Jordá, José M

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Analysis of Scanning Tunneling Spectroscopy Experiments from First Principles: The Test Case of C60 Adsorbed on Au(111) von Pérez-Jiménez, Ángel J., Palacios, Juan J., Louis, Enrique, SanFabián, Emilio, Vergés, José A.

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Combining multiconfigurational wave functions with correlation density functionals: A size-consistent method based on natural orbitals and occupation numbers von Pérez-Jiménez, Ángel J., Pérez-Jordá, José M.

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Self-consistent field calculations using two-body density functionals for correlation energy component: I. Atomic systems von Moscardó, F., Pérez-Jiménez, Angel J.

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Improvement of Multiconfigurational Wave Functions and Energies by Correlation Energy Functionals von Moscardó, Federico, Muñoz-Fraile, Francisco, Pérez-Jiménez, Angel J, Pérez-Jordá, José M, San-Fabián, Emilio

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