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Atypical Lone Pair–π Interaction with Quinone Methides in a Series of Imido‐Ferrociphenol Anticancer Drug Candidates.
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- Angewandte Chemie, 2019, v. 131, n. 25, p. 8509, doi. 10.1002/ange.201902456
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- Article
Transition-Metal-Free α-Arylation of Enolizable Aryl Ketones and Mechanistic Evidence for a Radical Process.
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- Angewandte Chemie, 2015, v. 127, n. 36, p. 10733, doi. 10.1002/ange.201502332
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- Article
First Evidence of the Oxidative Addition of Fe<sup>0</sup>(N,N)<sub>2</sub> to Aryl Halides: This Precondition Is Not a Guarantee of Efficient Iron-Catalysed C-N Cross-Coupling Reactions.
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- European Journal of Organic Chemistry, 2011, v. 2011, n. 20/21, p. 3768, doi. 10.1002/ejoc.201100454
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- Article
Expanded Pyridiniums: Bis-cyclization of Branched Pyridiniums into Their Fused Polycyclic and Positively Charged Derivatives-Assessing the Impact of Pericondensation on Structural, Electrochemical, Electronic, and Photophysical Features.
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- Chemistry - A European Journal, 2010, v. 16, n. 36, p. 11047, doi. 10.1002/chem.201000504
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- Article
Intramolecular Spin Alignment within Mono-Oxidized and Photoexcited Anthracene-Based π Radicals as Prototypical Photomagnetic Molecular Devices: Relationships Between Electrochemical, Photophysical, and Photochemical Control Pathways.
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- Chemistry - A European Journal, 2009, v. 15, n. 42, p. 11210, doi. 10.1002/chem.200900350
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- Article
Copper-Catalyzed Homocoupling of Boronic Acids: A Focus on B-to-Cu and Cu-to-Cu Transmetalations.
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- Molecules, 2022, v. 27, n. 21, p. 7517, doi. 10.3390/molecules27217517
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- Article
Antagonistic Effect of Acetates in C-N Bond Formation with In Situ Generated Diazonium Salts: A Combined Theoretical and Experimental Study.
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- European Journal of Organic Chemistry, 2016, v. 2016, n. 35, p. 5887, doi. 10.1002/ejoc.201600891
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- Article
Ethylene dimerization catalyzed by mixed phosphine-iminophosphorane nickel(II) complexes: a DFT investigation.
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- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2107, doi. 10.1007/s00894-012-1631-9
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Computed versus experimental energy barriers in solution: Influence of the type of the density functional approximation.
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- Journal of Computational Chemistry, 2024, v. 45, n. 27, p. 2284, doi. 10.1002/jcc.27436
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- Article
Preface of Carlo Adamo's virtual special issue.
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- Journal of Computational Chemistry, 2024, v. 45, n. 25, p. 2110, doi. 10.1002/jcc.27462
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- Article
Concerted versus stepwise proton transfer reactions in the [2, 2′‐bipyridyl]‐3‐3′‐diol molecule: A static and dynamic ab‐initio investigation.
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- Journal of Computational Chemistry, 2023, v. 44, n. 30, p. 2308, doi. 10.1002/jcc.27198
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- Article
Modeling the spectral properties of poly(x-phenylenediamine) conducting polymers using a combined TD-DFT and electrostatic embedding approach.
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- Journal of Computational Chemistry, 2022, v. 43, n. 30, p. 2001, doi. 10.1002/jcc.26955
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Following the density evolution using real time density functional theory and density based indexes: Application to model push–pull molecules.
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- Journal of Computational Chemistry, 2022, v. 43, n. 22, p. 1464, doi. 10.1002/jcc.26932
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- Article
Metal‐Free Deoxygenation of Amine N‐Oxides: Synthetic and Mechanistic Studies.
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- ChemPhysChem, 2021, v. 22, n. 12, p. 1237, doi. 10.1002/cphc.202100108
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- Article
Copper-Catalyzed Hydroamination of N-Allenylazoles: Access to Amino-Substituted N-Vinylazoles.
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- Advanced Synthesis & Catalysis, 2017, v. 359, n. 24, p. 4388, doi. 10.1002/adsc.201700965
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- Article
Transition-Metal-Free α-Arylation of Enolizable Aryl Ketones and Mechanistic Evidence for a Radical Process.
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- Angewandte Chemie International Edition, 2015, v. 54, n. 36, p. 10587, doi. 10.1002/anie.201502332
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- Article
Mechanochromic LLDPE Films Doped with NIR Reflective Paliogen Black.
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- Macromolecular Rapid Communications, 2021, v. 42, n. 1, p. 1, doi. 10.1002/marc.202000426
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- Article
Copper‐Catalyzed Synthesis of Terminal vs. Fluorine‐Substituted N‐Allenamides via Addition of Diazo Compounds to Terminal Ynamides.
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- Chemistry - A European Journal, 2022, v. 28, n. 1, p. 1, doi. 10.1002/chem.202103598
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- Article
Silver(I) Oxide‐/DBU‐Promoted Synthesis of Dihydrofuran Units through Allenyl Silver Formation.
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- Chemistry - A European Journal, 2020, v. 26, n. 72, p. 17455, doi. 10.1002/chem.202002696
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- Article
3‐Amido‐benzo[b]silines: Straightforward Modular 2‐Step Synthesis and Photophysical Properties.
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- Advanced Synthesis & Catalysis, 2024, v. 366, n. 10, p. 2324, doi. 10.1002/adsc.202400293
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- Article
Computation of covalent and noncovalent structural parameters at low computational cost: Efficiency of the DH‐SVPD method.
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- International Journal of Quantum Chemistry, 2020, v. 120, n. 13, p. 1, doi. 10.1002/qua.26233
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- Article
Does the gradient‐regulated connection improve the description of correlated metal bond properties?
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- International Journal of Quantum Chemistry, 2019, v. 119, n. 6, p. N.PAG, doi. 10.1002/qua.25831
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- Article
Dioxygenation of metal(II)‐cysteinato complexes in CDO biomimetic models: Can ruthenium and osmium reach iron performances?
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 9, p. 1, doi. 10.1002/qua.25525
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- Article
Promising anchoring groups for ZnO-based hybrid materials: A periodic density functional theory investigation.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 9, p. 2062, doi. 10.1002/qua.23134
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- Article
Absorption spectra of azobenzenes simulated with time-dependent density functional theory.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4224, doi. 10.1002/qua.22910
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- Article
Macrolactonization Reactions Driven by a Pentafluorobenzoyl Group**.
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- Angewandte Chemie International Edition, 2021, v. 60, n. 36, p. 19843, doi. 10.1002/anie.202105882
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- Article
Atypical Lone Pair–π Interaction with Quinone Methides in a Series of Imido‐Ferrociphenol Anticancer Drug Candidates.
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- Angewandte Chemie International Edition, 2019, v. 58, n. 25, p. 8421, doi. 10.1002/anie.201902456
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- Publication type:
- Article
Mechanistic Insights into CN Coupling Catalyzed by 1,3-Diketonate-Ligated Copper: Unprecedented Activation of Aryl Iodide.
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- ChemCatChem, 2011, v. 3, n. 2, p. 305, doi. 10.1002/cctc.201000230
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- Article
Supramolecular Anchoring of NCN-Pincer Palladium Complexes into a β-Barrel Protein Host: Molecular-Docking and Reactivity Insights.
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- European Journal of Inorganic Chemistry, 2017, v. 2017, n. 30, p. 3622, doi. 10.1002/ejic.201700365
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- Article
Modeling UV–Vis spectra of low dimensional materials using electrostatic embedding: The case of CdSe.
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- Journal of Computational Chemistry, 2021, v. 42, n. 17, p. 1212, doi. 10.1002/jcc.26534
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- Article
A combined Monte Carlo/DFT approach to simulate UV‐vis spectra of molecules and aggregates: Merocyanine dyes as a case study.
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- Journal of Computational Chemistry, 2021, v. 42, n. 15, p. 1054, doi. 10.1002/jcc.26505
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Cover Image.
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- Journal of Computational Chemistry, 2021, v. 42, n. 14, p. 1, doi. 10.1002/jcc.26543
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Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals.
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- Journal of Computational Chemistry, 2021, v. 42, n. 14, p. 970, doi. 10.1002/jcc.26517
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- Article
An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions.
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- Journal of Computational Chemistry, 2020, v. 41, n. 20, p. 1835, doi. 10.1002/jcc.26224
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Improving the heterointerface in hybrid organic–inorganic perovskite solar cells by surface engineering: Insights from periodic hybrid density functional theory calculations.
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- Journal of Computational Chemistry, 2020, v. 41, n. 19, p. 1740, doi. 10.1002/jcc.26215
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- Article
Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states.
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- Journal of Computational Chemistry, 2020, v. 41, n. 13, p. 1242, doi. 10.1002/jcc.26170
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- Article
Excited state tracking during the relaxation of coordination compounds.
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- Journal of Computational Chemistry, 2019, v. 40, n. 14, p. 1420, doi. 10.1002/jcc.25800
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- Article
Using density based indexes to characterize excited states evolution.
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- Journal of Computational Chemistry, 2019, v. 40, n. 4, p. 650, doi. 10.1002/jcc.25750
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- Article
Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC‐CI and TD‐DFT Study.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 127, doi. 10.1002/jcc.25553
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- Article
How are the charge transfer descriptors affected by the quality of the underpinning electronic density?
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- Journal of Computational Chemistry, 2018, v. 39, n. 12, p. 735, doi. 10.1002/jcc.25144
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- Article
Charge Transfer Excitations in TDDFT: A Ghost-Hunter Index.
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- Journal of Computational Chemistry, 2017, v. 38, n. 25, p. 2151, doi. 10.1002/jcc.24862
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Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case study.
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- Journal of Computational Chemistry, 2017, v. 38, n. 14, p. 1084, doi. 10.1002/jcc.24780
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- Article
Theoretical approaches for predicting the color of rigid dyes in solution.
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- Journal of Computational Chemistry, 2017, v. 38, n. 13, p. 998, doi. 10.1002/jcc.24774
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- Article
Modeling emission features of salicylidene aniline molecular crystals: A QM/ QM' approach.
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- Journal of Computational Chemistry, 2016, v. 37, n. 9, p. 861, doi. 10.1002/jcc.24282
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- Article
Chemically Intuitive Indices for Charge-Transfer Excitation Based on SAC-CI and TD-DFT Calculations.
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- Journal of Computational Chemistry, 2013, v. 34, n. 29, p. 2498, doi. 10.1002/jcc.23423
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- Article
Reaching Optimal Light-Induced Intramolecular Spin Alignment within Photomagnetic Molecular Device Prototypes.
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- Chemistry - A European Journal, 2008, v. 14, n. 36, p. 11385, doi. 10.1002/chem.200801405
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- Article
Intramolecular Spin Alignment in Photomagnetic Molecular Devices: A Theoretical Study.
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- Chemistry - A European Journal, 2007, v. 13, n. 19, p. 5360, doi. 10.1002/chem.200700015
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- Article
Photoinduced Processes within Compact Dyads Based on Triphenylpyridinium-Functionalized Bipyridyl Complexes of Ruthenium(II).
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- Chemistry - A European Journal, 2005, v. 11, n. 12, p. 3711, doi. 10.1002/chem.200401150
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- Article
A Novel Density Functional Study of the Ground State Properties of a Localized Trinuclear Copper( II, II, III) Mixed-Valence System.
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- Chemistry - A European Journal, 2002, v. 8, n. 19, p. 4392, doi. 10.1002/1521-3765(20021004)8:19<4392::AID-CHEM4392>3.0.CO;2-5
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- Article
A qualitative model to identify non-radiative decay channels: the spiropyran as case study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1966-x
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- Article