Publications
-
Structures and stabilities Ru-doped Ag (n = 1-13) clusters: Ag10Ru a 18-ve cluster superatom
Inorganica Chim. Acta, 2025, 574, 122349 -
Dicyclopenta[4,3,2,1‐cde:4',3',2',1'‐pqr]‐peri‐tetracene: Synthesis and An Example of Annulene‐Within‐An‐Annulene Aromaticity in Different Redox States
Angew. Chem. Int. Ed., 2024, , e202416833 -
The Aromaticity of Osmapentalenes Derivatives. An Analysis Based on Electron‐delocalization Indices.
Chem. Phys. Chem., 2024, , e202400713 -
From (Sub)Porphyrins to (Sub)Phthalocyanines: Aromaticity Signatures in the UV-Vis Absorption Spectra
Inorg. Chem., 2024, 63, 18251--18262 -
A refreshing approach to understanding the action on DNA of vanadium (IV) and (V) complexes derived from the anticancer VCpCl
J. Inorg. Biochem., 2024, 261, 112705 -
In_n Tl_(4-n) H+ (n = 0–4): Tetracoordinate Hydrogen in a Planar Fashion?
Inorg. Chem., 2024, 63, 13938--13947 -
Core-electron contributions to the magnetic response of molecules with heavy elements and their significance in aromaticity assessments
Chem. Sci., 2024, 15, 12906--12921 -
Can Aromaticity Be Evaluated Using Atomic Partitions Based on the Hilbert-Space?
Chem. Eur. J., 2024, 30, e202401282 -
Understanding the bonding and aromaticity of [Au3C4H4(X)4E3]- (X = CF3, CN, BO; E = Si, Ge): trinuclear gold superhalogens
New J. Chem., 2024, 48, 4765--4771 -
Evaluation of the electronic density at critical points of hydrogen bonds: PM7 a good alternative to ab-initio methods
Int. J. Quantum Chem., 2024, 124, e27352 -
Spurious Oscillations Caused by Density Functional Appproximations: Who is to blame, Exchange or Correlation?
J. Chem. Theory Comput., 2024, 20, 3144 -
Unveiling the Quantum Secrets of Triel Metal Triangles: A Tale of Stability, Aromaticity, and Relativistic Effects
Phys. Chem. Chem. Phys., 2024, 26, 12619 -
Understanding Aromaticity in [5]Helicene-Bridged Cyclophanes: A Comprehensive Study
J. Org. Chem., 2024, 89, 2459 -
An All-Purpose Measure of Electron Correlation for Multireference Diagnostics
J. Chem. Theory Comput., 2024, 20, 721 -
Computational study of the interaction of DNA bases with vanadium(IV) and (V) complexes derived from the anticancer VCp2Cl2
Comput. Theor. Chem., 2023, 1230, 114386 -
Pitfall in simulations of vibronic TD-DFT spectra: Diagnosis and assessment
Phys. Chem. Chem. Phys., 2023, 25, 30193 -
Electric-field induced second harmonic generation of push-pull polyenic dyes: Experimental and theoretical characterizations
Phys. Chem. Chem. Phys., 2023, 25, 13978 -
Are accelerated and Enhanced Methods Accurate to Compute Linear and Nonlinear Optical Properties?
J. Chem. Theory Comput., 2023, 19, 1474 -
Quest for the Most Aromatic Pathway in Charged Expanded Porphyrins
Chem. Eur. J., 2023, 29, e202202264 -
Three-center Electron Sharing Indices (3c-ESI) as a Tool to Differentiate among (An)agostic Interactions and Hydrogen Bonds in Transition Metal Complexes
Phys. Chem. Chem. Phys., 2022, 24, 29333 -
Excited State Dynamics and Conjugation Effects of the Photoisomerization Reactions of Dihydroazulene
Phys. Chem. Chem. Phys., 2022, 24, 28934 -
How reliable are density functional approximations to compute vibrational spectroscopies?
J. Phys. Chem. Lett., 2022, 13, 5963 -
Reply to the Correspondence on 'How Aromatic are Six-Porphyrin Nanorings? The Case of a Six-Porphyrin Nanoring'
Angew. Chem. Int. Ed., 2022, 61, e202206836 -
Choosing Bad Versus Worse: Predictions of Two-photon Absorption Strengths Based on Popular Density Functional Approximations
J. Chem. Theory Comput., 2022, 18, 1046-1060 -
Impact of the Van der Waals Interactions on Structural and Nonlinear Optical Properties of Azobenzene Switches
Phys. Chem. Chem. Phys., 2021, 23, 21227 -
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
J. Chem. Phys., 2021, 155, 084801 -
How Aromatic are Molecular Nanorings? The case of a six-porphyrin nanoring
Angew. Chem. Int. Ed., 2021, , -
Guidelines for Tuning the Excited State Hückel‐Baird Hybrid Aromatic Character of Pro‐Aromatic Quinoidal Compounds
Angew. Chem. Int. Ed., 2021, 60, 10255 -
New Density Functional for the Calculation of Second Hyperpolarizabilities
Rev. Soc. Cat. Quim., 2020, 19, 11871 -
Performance of DFT Functionals for Calculating the Second-Order Nonlinear Optical Properties of Dipolar Merocyanines
Phys. Chem. Chem. Phys., 2020, 22, 16579 -
New tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities
Phys. Chem. Chem. Phys., 2020, 22, 11871 -
Partition of Optical Properties into Orbital Contributions
Phys. Chem. Chem. Phys., 2019, 21, 15380-15391 -
Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes
J. Chem. Theory Comput., 2019, 15, 3570-3579 -
The Electronic Structure and Stability of Germanium Tubes Ge30H12 and Ge33H12
Phys. Chem. Chem. Phys., 2018, 20, 23467-23479 -
Tuning the Affinity of Catechols and Salicylic Acids towards Al(III): Characterization of Al-Chelator Interactions
Dalton Trans., 2018, 47, 9592-9607 -
Metal Cluster Electrides: A New Type of Molecular Electrides with Delocalised Polyattractor Character
Chem. Eur. J., 2018, 24, 9853-9859 -
Rovibrational Quantum Chemical Analysis of c-C3H2: Overcoming the Failure of Correlation for Out-of-Plane Motions
J. Chem. Theory Comput, 2018, 14, 2155-2164 -
New Electron Delocalization Tools to Describe the Aromaticity in Porphyrinoids
Phys. Chem. Chem. Phys., 2018, 20, 2787-2796 -
Exploring the Relation between Intramolecular Conjugation and Band Dispersion in One-Dimensional Polymers
J. Phys. Chem. C, 2017, 121, 27118-27125 -
Comprehensive benchmarking of density matrix functional approximations
Phys. Chem. Chem. Phys., 2017, 19, 24029-24041 -
Local Descriptors of Dynamic and Nondynamic Correlation
J. Chem. Theory Comput., 2017, 13, 2705-2711 -
Cycloreversion of the CO2 Trimer: a Paradigmatic Pseudopericyclic [2+2+2] Cycloaddition Reaction
Org. Biomol. Chem., 2017, 15, 435-441 -
Robust Validation of Approximate 1-Matrix Functionals With Few-Electron Harmonium Atoms
J. Chem. Phys., 2015, 143, 214101 -
H4: A Challenging System For Natural Orbital Functional Approximations
J. Chem. Phys., 2015, 143, 164112 -
A Theoretical Study of the Aromaticity in Neutral and Anionic Borole Compounds
Dalton Trans., 2015, 44, 6740-6747 -
Three-center bonding analyzed from correlated and uncorrelated third-order reduced density matrices
Comp. Theor. Chem., 2015, 1053, 173-179 -
Characterization and Quantification of Polyradical Character
J. Chem. Theory Comput., 2014, 10, 634-641 -
New approximation to the third-order density. Application to the calculation of correlated multicenter indices
J. Chem. Theory Comput., 2014, 10, 3055-3065 -
Benchmark Calculations on the Lowest-Energy Singlet, Triplet, and Quintet States of the Four-Electron Harmonium Atom
J. Chem. Phys, 2014, 141, 044128 -
Exploring the Potential Energy Surface of E2P4 clusters (E = Group 13 Element): The quest of inverse carbon-free sandwiches
Chem. Eur. J., 2014, 20, 4583-4590 -
Bonding Quandary in the [Cu3S2]3+ Core: Insights from the Analysis of Domain Averaged Fermi Holes and the Local Spin
J. Phys. Chem. A, 2013, 117, 1975-1982 -
Benchmark calculations of metal carbonyl cations: relativistic vs electron correlation effects
Phys. Chem. Chem. Phys., 2013, 15, 20080-20090 -
The Molecular Structures of M2N22- (M and N = B, Al, and Ga) Clusters Using the Gradient Embedded Genetic Algorithm: a Strategy Towards the Design of New Molecules
Phys. Chem. Chem. Phys., 2012, 14, 14850-14859 -
Performance of PNOF5 for radical formation reactions: Hydrogen abstraction, C-C and O-O homolytic bon cleavage in selected molecules
J. Chem. Theory Comput., 2012, 8, 2646-2652 -
The three-electron harmonium: the lowest-energy doublet and quadruplet states
J. Chem. Phys., 2012, 136, 194112 -
O-O bond formation mediated by a hexanuclear iron complex supported on a stannoxane core
Chem. Eur. J., 2012, 18, 2787-2791 -
Charge-transfer and the hydrogen bond: Spectroscopic and structural implications from electronic structure calculations
Faraday Discuss, 2011, 150, 345-362 -
Electron Delocalization and Aromaticity in Low-Lying Excited States of Archetypal Organic Compounds
Phys. Chem. Chem. Phys., 2011, 13, 20690-20703 -
Understanding Conjugation and Hyperconjugation from Electronic Delocalization Measures
J. Phys. Chem. A, 2011, 115, 13104-13113 -
Ab initio design of chelating ligands relevant to Alzheimer's disease. Influence of metalloaromaticity
J. Phys. Chem. A, 2011, 115, 12659-12666 -
A new link between conceptual density functional theory and electron delocalization
J. Phys. Chem. A, 2011, 115, 12459-12462 -
Benchmark FCI calculations on two lowest-energy states of the three-electron harmonium atom
J. Chem. Theory Comput., 2011, 7, 915-920 -
Aromaticity and electronic delocalization in all-metal clusters with single, double, and triple aromatic character
Theor. Chem. Acc., 2011, 128, 419-431 -
Performance of 3D-space based atoms in molecules methods for electronic delocalization aromaticity indices
J. Comput. Chem., 2011, 32, 386-395 -
Using electronic energy derivative information in automated potential energy surface construction for vibrational calculations
J. Chem. Theory Comput., 2010, 6, 3162-3175 -
Electron Localization Function at the Correlated Level: A Natural Orbital Formulation
J. Chem. Theory Comput, 2010, 6, 2736-2742 -
Scalar and Spin-Orbit Relativistic Corrections to the NICS and the Induced Magnetic Field: The case of the E122- spherenes (E = Ge, Sn, Pb)
J. Chem. Theory Comput., 2010, 6, 2701-2705 -
Calculation of Local Spins for Correlated Wavefunctions
Phys. Chem. Chem. Phys., 2010, 12, 11308-11314 -
Patterns of pi-electron delocalization in aromatic and antiaromatic organic compounds in the light of the Huckel's 4n+2 rule
Phys. Chem. Chem. Phys, 2010, 12, 7126 -
Properties of harmonium atoms from FCI calculations: calibration and benchmarks for the ground state of the two-electron species
Phys. Chem. Chem. Phys, 2010, 12, 6712 -
A Critical Assessment of the Performance of Magnetic and Electronic Indices of Aromaticity
Symmetry, 2010, 2, 1156-1179 -
A test to evaluate the performance of aromaticity descriptors in all-metal and semi-metal clusters. An appraisal of electronic and magnetic indicators of aromaticity
J. Chem. Theory Comput, 2010, 6, 1118-1130 -
Tuning Aromaticity in Trigonal Alkaline Earth Metal Clusters and Their Alkali Metal Salts
J. Comput. Chem., 2009, 30, 2764 -
Vibrational Coupled Cluster Theory with Full Two-mode and Approximate Three-mode Couplings
J. Chem. Phys., 2009, 131, 034115 -
A Hierarchy of Potential Energy Surfaces Constructed From Energies and Energy Derivatives Calculated on Grids
J. Chem. Phys., 2009, 130, 134104 -
The Role of Electronic Delocalization in Transition Metal Complexes From the Electron Localization Function and the Quantum Theory of Atoms in Molecules
Chem. Coord. Rev., 2009, 253, 647-655 -
Chemical Reactivity Theory: A Density Functional View
Aromaticity and Chemical Reactivity, 2009, , 419-438 -
Analysis of Hückel’s [4n+2] Rule Through Electronic delocalization measures
J. Phys. Chem. A, 2008, 112, 13231-13238 -
On the Performance of Some Aromaticity Indices: A Critical Assessment Using a Test Set
J. Comput. Chem., 2008, 29, 1543-1554 -
Comment to “A new population analysis: Dipole-moment-conserving charge-set”
Chem. Phys. Lett., 2008, 451, 169-170 -
Properties of Aromaticity Indices Based on the One-electron Density Matrix
J. Phys. Chem. A, 2007, 111, 6521-6525 -
Aromaticity of Distorted Benzene Rings. Exploring the Validity of Different Indicators of Aromaticity
J. Phys. Chem. A, 2007, 111, 4513-4521 -
Is the aromaticity of the benzene ring in the (h6-C6H6)Cr(CO)3 complex larger than that of the isolated benzene molecule?
Pol J. Chem., 2007, 81, 783-797 -
Electron Delocalization and Aromaticity Measures within the Hückel Molecular Orbital Method
J. Mol. Struct. (THEOCHEM), 2007, 811, 3-11 -
Aromaticity Analyses by Means of the Quantum Theory of Atoms in Molecules
The Quantum Theory of Atoms in Molecules From Solid State to DNA and Drug Design, 2007, , -
Electron Sharing Indexes at the Correlated Level. Application to Aromaticity Measures
Faraday Discuss, 2007, 135, 325-345 -
Nucleus-Independent Chemical Shift (NICS) Profiles in a Series of Monocyclic Planar Inorganic Compounds
J. Organomet. Chem., 2006, 691, 4359-4366 -
Analysis of Electron Delocalization in Aromatic Systems: Individual Molecular Orbital Contributions to Para-Delocalization Indexes (PDI)
J. Phys. Chem. A, 2006, 110, 11569-11574 -
A Novel Exploration of the Hartree–Fock Homolytic Bond Dissociation Problem in the Hydrogen Molecule by Means of Electron Localization Measures
J. Chem. Educ., 2006, 83, 1243-1248 -
Aromaticity measures from Fuzzy-Atom Bond Orders. The aromatic fluctuation (FLU) and the Para-Delocalization (PDI) indexes
J. Phys. Chem. A, 2006, 110, 5108-5113 -
Bonding in Methylalkalimetal (CH3M)n (M = Li – K, n = 1, 4). Agreement and Divergences between AIM and ELF Analyses
J. Phys. Chem. B, 2006, 110, 7189-7198 -
Bond centred functions in relativistic and non-relativistic calculations for diatomics
Chem. Phys., 2006, 321, 277-284 -
Comparison of the AIM Delocalization Index and the Mayer and Fuzzy Atom Bond Orders
J. Phys. Chem. A, 2005, 109, 9904-9910 -
An analysis of the changes in aromaticity and planarity along the reaction path of the simplest Diels-Alder reaction. Exploring the validity of different indicators of aromaticity
J. Mol. Struct. (THEOCHEM), 2005, 727, 165-171 -
The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization
J. Chem. Phys., 2005, 122, 014109 -
Comment on 'Nature of Bonding in the Thermal Cyclization of (Z)-1,2,4,6-Heptatetraene and its Heterosubstituted Analogues'
J. Phys. Chem. B, 2005, 109, 7591-7593