Gerard Comas-Vilà; Pedro Salvador "Rationalizing spin-crossover properties of substituted Fe (II) complexes." Inorganic Chemistry 64 (2025): 15437-15447. Gerard Comas-Vilà; Leila Pujal; Alberto Otero-de-la-Roza; Davide Tiana; Julia Contreras-Garcia; Pedro Salvador "Effective Oxidation States Analysis for Solids." Journal of Chemical Theory and Computation 25 (2025): 7075-7086. Fabian Dankert; Simon P. Muhm; Chandan Nandi; Sergi Danés; Sneha Mullassery; Petra Herbeck-Engel; Bernd Morgenstern; Robert Weiss; Pedro Salvador; Dominik Munz "The Hexaphenyl-1,2-Diphosphonium Dication [Ph3P-PPh3]2+: Superacid, Superoxidant, Super Reagent?." Journal of the American Chemical Society 147 (2025): 15369-15376. Fabian Dankert;Enric Sabater; Pedro Salvador; Eva Hevia "Catch & Release of Al (I) at a Zinc Bis-Amide." ChemRxiv (2024): -. Camilo Prada; Eugenia Dzib; Francisco Núñez-Zarur; Pedro Salvador; Gabriel Merino; Carmen J Calzado; Jhon Zapata-Rivera "Mechanism of Dinitrogen Photoactivation by P2PPhFe Complexes: Thermodynamic and Kinetic Computational Studies." Inorganic Chemistry 63 (2024): 21364-21374. Hugo Valdés; Nora Alpuente; Pedro Salvador; A Stephen; K Hashmi; Xavi Ribas "CCC-NHC Au (iii) pincer complexes as a reliable platform for isolating elusive species." Chemical Science 15 (2024): 17618-17628. G. Comas-Vilà; P. Salvador "Quantification of the donor-acceptor character of ligands by the effective fragment orbitals." ChemPhysChem 25 (2024): e202400582-. Adrià Juvanteny; Charafa Souilah; Raquel Quintero; Carlos García-Bellido; Neus Pagès-Vilà; Teresa Corona; Pedro Salvador; Anna Company "Unraveling the Mechanism of Hydrogen Atom Transfer by a Nickel-Hypochlorite Species and the Influence of Electronic Effects." Inorganic Chemistry 63 (2024): 14325-14334. J Grèbol‐Tomàs; E Matito; P Salvador "Can Aromaticity Be Evaluated Using Atomic Partitions Based on the Hilbert‐Space?." Chemistry-A European Journal 30 (2024): e202401282-. P. Salvador; E. Ramos-Cordoba; M. Montilla; L. Pujal; M. Gimferrer "APOST-3D: Chemical concepts from wavefunction analysis." Journal of Chemical Physics 160 (2024): 172502-. Vladimir Motornov;Martin Procházka; Nora Alpuente; Pedro Salvador; Petr Slavíček; Blanka Klepetářová; Xavi Ribas; Petr Beier "Introducing Weakly Ligated Tris (trifluoromethyl) copper (III)." ChemistryEurope 2 (2024): e202400004-. Martí Gimferrer; Pedro Salvador "Exact decompositions of the total KS-DFT exchange-correlation energy into one- and two-center terms." Journal of Chemical Physics 158 (2023): 234105-. Martí Gimferrer; Sergi Danés; Diego M. Andrada; Pedro Salvador "Merging the Energy Decomposition Analysis with the Interacting Quantum Atoms Approach." Journal of Chemical Theory and Computation 19 (2023): 3469-3485. Maria Drosou; Gerard Comas-Vilà; Frank Neese; Pedro Salvador; Dimitrios Pantazis "Does Serial femtosecond crystallography depict state-specific catalytic intermediates of the oxygen-evolving complex?." Journal of the American Chemical Society 145 (2023): 10604-10621. Abdulrahman Aldossary; Martí Gimferrer; Yuezhi Mao; Hongxia Hao; Akshaya K. Das; Pedro Salvador; Teresa Head-Gordon; Martin Head-Gordon "Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions." Journal of Physical Chemistry A 127 (2023): 1760-1774. Martí Gimferrer; Sergi Danés; Eva Vos; Cem B. Yildiz; Inés Corral; Anukul Jana; Pedro Salvador; Diego M. Andrada "Reply to the 'Comment on "The oxidation state in low-valent beryllium and magnesium compounds"' by S. Pan and G. Frenking, Chem. Sci., 2022, 13, DOI: 10.1039/D2SC04231B." Chemical Science (2022): 384-392. Lorena Capdevila; Marc Montilla; Oriol Planas; Artur Brotons; Pedro Salvador; Vlad Martin-Diaconescu; Teodor Parella; Josep M. Luis; Xavi Ribas "Csp2-H Amination Reactions Mediated by Metastable Pseudo-Oh Masked Aryl-CoIII-nitrene Species." Inorganic Chemistry 61 (2022): 14075-14085. Martí Gimferrer; Sergi Danés; Eva Vos; Cem B. Yildiz; Inés Corral; Anukul Jana; Pedro Salvador; Diego M. Andrada "The oxidation state in low-valent beryllium and magnesium compounds." Chemical Science (2022): 6583-6591. Gimferrer, M.; Joly, N.; Escayola, S.; Viñas, E.; Gaillard, S.; Solà, M.; Renaud, J.-L.; Salvador, P.; Poater, A. "Knölker Iron Catalysts for Hydrogenation Revisited: Non Spectator Solvent and Fine-Tuning." Organometallics 41 (2022): 1204-1215. P Salvador; I Mayer "A basis set superposition error-free second-order perturbation theory from Hermitian chemical Hamiltonian approach self-consistent field canonic orbitals." International Journal of Quantum Chemistry 122 (2022): e26777-. Martí Gimferrer; Abdulrahman Aldossary; Pedro Salvador; Martin Head-Gordon "Oxidation state localized orbitals: a method for assigning oxidation states using optimally fragment-localized orbitals and a fragment orbital localization index." Journal of Chemical Theory and Computation 1 (2021): 309-322. Marti Gimferrer; Sergi Danes, Diego M. Andrada; Pedro Salvador "Unveiling the Electronic Structure of the Bi(+1)/Bi(+3) Redox Couple on NCN and NNN Pincer Complexes." Inorganic Chemistry 60 (2021): 17657-17668. Gerard Comas-Vilà; Pedro Salvador "Accurate 57Fe mössbauer parameters from general gaussian basis sets." Journal of Chemical Theory and Computation 17 (2021): 7724-7731. Jens Popp;Tobias Riggenmann; Daniel Schröder; Torsten Ampßler; Pedro Salvador; Peter Klüfers "Bent and Linear {CoNO}8 Entities: Structure and Bonding in a Prototypic Class of Nitrosyls." Inorganic Chemistry (2021): -. Pedro Salvador; Eva Vos; Inés Corral; Diego M. Andrada "Beyond the Classical Electron-Sharing and Dative Bond Picture: The Case of Spin-Polarized Bond." Angewandte Chemie International Edition 60 (2021): 1498-1502. Marc Montilla; Josep M. Luis; Pedro Salvador "Origin-independent decomposition of the static polarizability." Journal of Chemical Theory and Computation 17 (2021): 1098-1105. Martí Gimferrer; Jeroen Van der Mynsbrugge; Alexis T. Bell; Pedro Salvador; Martin Head-Gordon "Facing the challenges of borderline oxidation state assignments using state-of-the-art computational methods." Inorganic Chemistry 59 (2020): 15410-15420. Pau Besalú-Sala; Sebastian P. Sitkiewicz; Pedro Salvador; Eduard Matito; Josep M. Luis "A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities." Physical Chemistry Chemical Physics 22 (2020): 11871-. Torsten Ampßler; Georg Monsch; Jens Popp; Tobias Riggenmann; Pedro Salvador; Daniel Schröder; Peter Klüfers "Not Guilty on Every Count: the 'Non-Innocent' Nitrosyl Ligand in the Framework of IUPAC's Oxidation-State Formalism." Angewandte Chemie International Edition 59 (2020): 12381-12386. Gimferrer, M; Comas-Vilà, G; Salvador, P. "Can We Safely Obtain Formal Oxidation States from Centroids of Localized Orbitals?." Molecules 21 (2020): 234-. Andrés, J.; P. W. Ayers, P. W.; Boto, R.; Carbó-Dorca, R.; Cioslowski, J.; Chermette, H.; Contreras García, J.; Cooper, D.; Frenking, G.; Gatti, C.; Heidar-Zadeh, F.; Joubert, L.; Martin Pendas, A.; Matito, E.; Mayer, I.; Mis "Nine Question on Energy Decomposition Analysis." Journal of Computational Chemistry 40 (2019): 2248-2283. M. Gimferrer, P. Salvador, A. Poater "Computational Monitoring of Oxidation States in Olefin Metathesis." Organometallics 38 (2019): 4585-4592. Verònica Postils; Carlos Delgado-Alonso; Josep M. Luis; Pedro Salvador "An Objective Alternative to IUPACQs Approach To Assign Oxidation States." Angewandte Chemie International Edition 57 (2018): 10525-10529. Cirac, A. D.; Torné, M.; Badosa, E.; Montesinos, E.; Salvador, P.; Feliu, L.; Planas, M. "Rational design of cyclic antimicrobial peptides based on BPC194 and BPC198." Molecules 22 (2017): 1054-. Ramos-Cordoba, Eloy; Salvador Sedano, Pedro; Matito i Gras, Eduard "Separation of dynamic and nondynamic correlation." Physical Chemistry Chemical Physics 18 (2016): 24015-24023. Rodriguez-Mayorga, M; Ramos-Cordoba, E; Salvador, P; Sola, M; Matito, E "Bonding Description of the Harpoon Mechanism." Molecular Physics 114 (2016): 1345-1355. Skara, G.; Gimferrer, M.; De Proft, F.; Salvador, P.; Pinter, B. "Scrutinizing the Noninnocence of Quinone Ligands in Ruthenium Complexes: Insights from Structural, Electronic, Energy, and Effective Oxidation State Analyses." Inorganic Chemistry 55 (2016): 2185-2199. E. Ramos-Cordoba; V. Postils; P. Salvador "Oxidation states from wave function analysis." Journal of Chemical Theory and Computation 11 (2015): 1501-1508. Laia Guillaumes; Pedro Salvador; Sílvia Simon "A Fuzzy-Atom Analysis of Electron Delocalization on Hydrogen Bonds." Journal of Physical Chemistry A 118 (2014): 1142-1149. E. Ramos-Cordoba; P. Salvador; M. Piris; E. Matito "New Stringent conditions for the cumulant matrix." Journal of Chemical Physics 141 (2014): 234101-. Ramos-Cordoba, E. ; Salvador, P. "Diradical character from the local spin analysis." Physical Chemistry Chemical Physics 16 (2014): 9565-9571. Ramos-Cordoba, E.; Salvador, P. "Characterization and Quantification of Polyradical Character." Journal of Chemical Theory and Computation 10 (2014): 634-641. Guillaumes, L; Salvador, P.; Simon, S. "A Fuzzy-Atom Analysis of Electron Delocalization of Hydrogen Bonds." Journal of Physical Chemistry A 118(6) (2014): 1142-1149. Matito, E. ; Salvador, P.; Styszynski, J "Benchmark calculations of metal carbonyl cations: relativistic vs. electron correlation effects." Physical Chemistry Chemical Physics 15 (2013): 20080-20090. Ponec, R.; Salvador, P. ; Ramos-Cordoba, E. "Bonding Quandary in the [Cu3S2]3+ Core: Insights from the Analysis of Domain Averaged Fermi Holes and the Local Spin." Journal of Physical Chemistry A 117 (2013): 1975-1982. El-Hamdi, M.; El Bakouri, O.; Salvador, P.; Abdelouahid, B. A.; El Begrani, M. S.; Poater, J.; Solà, M. "An Analysis of the Relative Stabilities of Ortho, Meta, and Para MClY(XC4H4)(PH3)2 Heterometallabenzenes (M = Rh, Ir; X = N, P; Y = Cl and M = Ru, Os; X = N, P; Y = CO).." Organometallics 32 (2013): 4892-4903. Ramos-Cordoba, E; Salvador, P ; Mayer, I "The atomic orbitals of the topological atom ." Journal of Chemical Physics 138 (2013): 214107-214116. Salvador, P; Ramos-Cordoba, E "An approximation to Bader's topological atom ." Journal of Chemical Physics 139 (2013): 071103-071106. Ramos-Cordoba, E; Salvador, P; Reiher M "Local spin analysis and chemical bonding ." Chemistry-A European Journal 19 (2013): 15267-15275. Ramos-Cordoba, E.; Matito, E. ; Mayer, I ; Salvador, P. "Local spins: improved Hilbert-space analysis." Physical Chemistry Chemical Physics 14 (2012): 15291-15298. Guzman-ramirez, G; Salvador, P; Robles, J; Vega, A; Aguilera-Granja, F. "Density functional study of ternary Fe x Co y Ni z (x + y + z = 7) clusters." Theoretical Chemistry Accounts: Theory, Computation, and Modeling 132 (2012): 1318-1330. Ramos-Cordoba, E.; Matito, E. ; Mayer, I ; Salvador, P. "Toward a Unique Definition of the Local Spin." Journal of Chemical Theory and Computation 8 (2012): 1270-1279. Salvador, P.; I-H. Tsai; Dannenberg, J.J. "J-Coupling Constants for a Trialanine Peptide as a function of Dihedral Angles Calculated by Density Functional Theory over the full Ramachandran Space." Physical Chemistry Chemical Physics 13 (2011): 17484-17493. Heyndrickx, W.; Salvador, P.; Bultinck, P.; Solà, M.; Matito, E.; "On the performance of 3D-space based atoms in molecules methods for electronic delocalization aromaticity indices." Journal of Computational Chemistry 32 (2011): 386-395. Cañete, J. F.; Salvador, P.; Solà, M. "Diez años del Programa ICREA." Anales de Quimica : Revista de la Real Sociedad Española de Química 107 (2011): 112-113. Cirac, A. D.; Moiset, G.; Mika, J. T.; Koçer, A.; Salvador, P.; Poolman, B.; Marrink, S. J.; Sengupta, D. "The molecular basis for antimicrobial activity of pore-forming cyclic peptides." Biophysical Journal 100 (2011): 2422-2431. Salvador, P ; Mayer, I "Effective atomic orbitals for fuzzy atoms ." Journal of Chemical Physics 130 (2009): 234106-. Salvador, P. "Convergence acceleration techniques for non-hermitian SCF problems." International Journal of Quantum Chemistry 109 (2009): 2564-2571. Blancafort, L.; Duran, M.; Poater, J.; Salvador, S.; Simon, S.; Solà, M.; Voityuk, Alexnder.A. "Excess charge delocalization in organic and biological molecules. Some theoretical notions." Theoretical Chemistry Accounts: Theory, Computation, and Modeling 123 (2009): 29-40. Asturiol, D.; Duran, M. ; Salvador, P. "Intramolecular Basis Set Superposition Error Effects on the Planarity of DNA and RNA Nucleobases." Journal of Chemical Theory and Computation 5 (2009): 2574-2581. Asturiol, D; Salvador, P.; Mayer, I "Dissecting the Hindered Rotation of Ethane." ChemPhysChem 10 (2009): 1987-1992. Salvador, P. ; Fradera, X ; Duran, M. "You have full text access to this content Quantitative assessment of the effect of basis set superposition error on the electron density of molecular complexes by means of quantum molecular similarity measures (pages 2572–2580)." International Journal of Quantum Chemistry 109 (2009): 2572-2580. Torrent-Sucarrat, M.; Salvador, P.; Solà, M.; Geerlings, P. "The Hardness Kernel as the Basis for Global and Local Reactivity Indices ." Journal of Computational Chemistry 29 (2008): 1064-1072. Asturiol, D.; Duran, M.; Salvador, P. "Intramolecular basis set superposition error effects on the planarity of benzene and other aromatic molecules: A solution to the problem." Journal of Chemical Physics 128 (2008): 144108-. Juranic, N.; Dannenberg, J. J.; Cornilescu, G.; Salvador, P.; Atanasova, E.; Hee-Chul, A.; Macura, S.; Markley, J. L.; Prendergast, F. G. "Structural dependencies of protein backbone 2JNC couplings ." Protein Science 17 (2008): 768-776. Salvador, P.; Asensio, A.; Dannenberg, J.J. "The effect of solvation upon α-helix formation for polyalanines.." Journal of Physical Chemistry B 111 (2007): 7462-7466. Salvador, P.; Mayer, I. "One- and two-center physical space partitioning of the energy in the density functional theory ." Journal of Chemical Physics 126 (2007): 234113-234122. Salvador, P.; Wieczorek, R.; Dannenberg, J.J. "Direct calculation of trans hydrogen-bond 13C-15N J-couplings in entire polyalanine α-helices. A density functional theory study ." Journal of Physical Chemistry B 111 (2007): 2398-2403. Torrent, M.; Salvador, P.; Geerlings, P.; Solà, M. "On the quality of the hardness kernel and the fukui function to evaluate the global hardness." Journal of Computational Chemistry 28 (2007): 574-583. Matito, E.; Solà, M.; Salvador, P.; Duran, M. "Electron sharing indexes at the correlated level. Application to aromaticity measures." Faraday Discussions 135 (2007): 325-345. Asturiol, D.; Duran, M.; Salvador, P.; Torrent-Sucarrat, M. "BSSE-free hardness profile of the hydrogen bond exchange of hydrogen fluoride dimer." International Journal of Quantum Chemistry 106 (2006): 2910-2919. Vyboishchikov, S.; Salvador, P. "Ab initio energy partitioning at the correlated level." Chemical Physics Letters 430 (2006): 204-209. Matito, E.; Salvador, P.; Duran, M.; Solà, M. "Aromaticity measures from fuzzy-atom bond orders (FBO). The aromatic fluctuation (FLU) and the para-delocalization (PDI) Indexes." Journal of Physical Chemistry A 110 (2006): 5108-5113. Salvador, P.; Asturiol, D.; Mayer, I. "A General efficient implementation of the BSSE-free SCF and MP2 methods based on the chemical Hamiltonian approach." Journal of Computational Chemistry 27 (2006): 1505-1516. Matito, E.; Poater, J.; Solà, M.; Duran, M.; Salvador, P. "Comparison of the AIM delocalization index and the Mayer and fuzzy atom bond orders." Journal of Physical Chemistry A 109 (2005): 9904-9910. Vyboishchikov, S. ; Salvador, P. ; Duran, M. "Density functional energy decomposition into one- and two-atom contributions." Journal of Chemical Physics 122 (2005): 244110-244123. Salvador, P.; Kobko, N.; Wieczorek, R.; Dannenberg, J.J. "Calculation of trans hydrogen-bond 13C-15N 3-bond and other scalar J-couplings in cooperative peptide models. A density functional theory study." Journal of the American Chemical Society 126 (2004): 14190-14197. Salvador, P.; Mayer, I. "Energy partitioning for fuzzy atoms." Journal of Chemical Physics 120 (2004): 5046-5052. Salvador, P.; Dannenberg, J.J. "Dependance upon basis sets of trans hydrogen-bond 13C-15N 3-bond and other Ssalar J couplings in amide dimers used as peptide models. A density functional theory study." Journal of Physical Chemistry B 108 (2004): 15370-15375. Salvador, P.; Mayer, I. "Second order Møller-Plesset perturbation theory without basis set superposition error. II. Open-shell systems." Journal of Chemical Physics 120 (2004): 5882-5889. Mayer, I.; Salvador, P. "Overlap populations, bond orders and valences for 'Fuzzy' atoms." Chemical Physics Letters 383 (2004): 368-375. Salvador, P.; Curtis, J.E.; Tobias, D.J.; Jungwirth, P. "Polarizability of the nitrate anion and its solvation at the air/water interface." Physical Chemistry Chemical Physics 5 (2003): 3752-3757. Salvador, P.; Szczesniak, M.M. "Counterpoise-corrected geometries and harmonic frequencies of N-body clusters." Journal of Chemical Physics 118 (2003): 537-549. Salvador, P.; Duran, M.; Fradera, X. "A Chemical Hamiltonian approach study of the basisi set superposition error changes on electron densities and one- and two-center energy components." Journal of Chemical Physics 116 (2002): 6443-6457. Salvador, P.; Duran, M.; Dannenberg, J.J. "Counterpoise-corrected Ion-Molecule complexes two or three fragments." Journal of Physical Chemistry A 106 (2002): 6883-6889. Salvador, P.; Duran, M.; Mayer, I. "One and two-center energy components in the atoms in molecules theory." Journal of Chemical Physics 115 (2001): 1153-1157. Salvador, P.; Paizs, B.; Duran, M.; Suhai, S. "On the effect of the BSSE on Intermolecular Potential Energy Surfaces. Comparision of a priori and a posteriori BSSE Correction Schemes." Journal of Computational Chemistry 22 (2001): 765-786. Paizs, B.; Salvador, P.; Császár, A.G.; Duran, M.; Suhai, S. "Intermolecular bond lengths: extrapolation to the basis set limit on uncorrected and BSSE-corrected potential energy hypersurfaces." Journal of Computational Chemistry 22 (2001): 196-207. Salvador, P.; Fradera, X.; Duran, M. "Effect of basis set superposition error on the electron density of molecular complexes." Journal of Chemical Physics 112 (2000): 10106-10115. Salvador, P.; Simon, S.; Duran, M.; Dannenberg, J.J. "C-H…O H-Bonded complexes. How does basis set superposition error change their potential energy surfaces?." Journal of Chemical Physics 113 (2000): 5666-5674. Salvador, Pedro "Basis set superposition error-counterpoise corrected potential energy surfaces. Application to hydrogen peroxide X (X = F - , Cl - , Br - , Li + , Na + ) complexes." Journal of Chemical Physics 24 (1999): 11806-11813. Salvador,P.; Duran, M. "The effect of counterpoise correction and relaxation energy term to internal rotation barriers: Application to the BF3···NH3 and C2H4···SO2 dimers." Journal of Chemical Physics 111 (1999): 4460-4465. Daza, M.; Dobado, J.A.; Molina, J.; Salvador, P.; Duran, M.; Villaveces, J.L. "BSSE-error-counterpoise corrected Potential Energy Surfaces. Application to the Hydrogen Peroxide ...X (X = F-, Cl-, Br-, Li+, Na+) Complexes." Journal of Chemical Physics 110 (1999): 11806-11813.
Salvador, P "Dependence of J-coupling constants upon dihedral angles." Annual Reports on NMR Spectroscopy 81 (2014): 185-228.