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Elucidating the nature of chemical bonds in a coordination compound through quantum crystallographic techniques.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2023, v. 79, n. 4, p. 253, doi. 10.1107/S2052520623006364
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Introduction of a weighting scheme for the X‐ray restrained wavefunction approach: advantages and drawbacks.
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- Acta Crystallographica. Section A, Foundations & Advances, 2023, v. 79, n. 1, p. 25, doi. 10.1107/S2053273322010221
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- Article
Initial Maximum Overlap Method Embedded with Extremely Localized Molecular Orbitals for Core-Ionized States of Large Systems.
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- Molecules, 2023, v. 28, n. 1, p. 136, doi. 10.3390/molecules28010136
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Remarks on X‐ray constrained/restrained wavefunction fitting.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 298, doi. 10.1107/S2052520622004164
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Visualizing Correlation Regions: The Case of the Ammonia Crystal.
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- Chemistry - Methods, 2022, v. 2, n. 2, p. 1, doi. 10.1002/cmtd.202100045
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X‐ray restrained extremely localized molecular orbitals for the embedding of quantum mechanical calculations.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2021, v. 77, n. 5, p. 695, doi. 10.1107/S2052520621008477
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The advanced treatment of hydrogen bonding in quantum crystallography.
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- Journal of Applied Crystallography, 2021, v. 54, n. 3, p. 718, doi. 10.1107/S1600576721001126
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lamaGOET: an interface for quantum crystallography.
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- Journal of Applied Crystallography, 2021, v. 54, n. 3, p. 987, doi. 10.1107/S1600576721002545
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Extending Libraries of Extremely Localized Molecular Orbitals to Metal Organic Frameworks: A Preliminary Investigation.
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- Crystals (2073-4352), 2021, v. 11, n. 2, p. 207, doi. 10.3390/cryst11020207
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Quantification of the Magnetic Anisotropy of a Single‐Molecule Magnet from the Experimental Electron Density.
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- Angewandte Chemie, 2020, v. 132, n. 47, p. 21389, doi. 10.1002/ange.202007856
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Quantification of the Magnetic Anisotropy of a Single‐Molecule Magnet from the Experimental Electron Density.
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- Angewandte Chemie International Edition, 2020, v. 59, n. 47, p. 21203, doi. 10.1002/anie.202007856
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Quantum Crystallography in the Last Decade: Developments and Outlooks.
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- Crystals (2073-4352), 2020, v. 10, n. 6, p. 473, doi. 10.3390/cryst10060473
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The Origin of the σ‐Hole in Halogen Atoms: a Valence Bond Perspective.
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- ChemistryOpen, 2020, v. 9, n. 4, p. 445, doi. 10.1002/open.202000062
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On the use of the Obara–Saika recurrence relations for the calculation of structure factors in quantum crystallography.
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- Acta Crystallographica. Section A, Foundations & Advances, 2020, v. 76, n. 2, p. 172, doi. 10.1107/S205327332000042X
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Halogenation of the N‐Terminus Tyrosine 10 Promotes Supramolecular Stabilization of the Amyloid‐β Sequence 7–12.
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- ChemistryOpen, 2020, v. 9, n. 2, p. 253, doi. 10.1002/open.201900350
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X‐ray constrained spin‐coupled technique: theoretical details and further assessment of the method.
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- Acta Crystallographica. Section A, Foundations & Advances, 2019, v. 75, n. 6, p. 778, doi. 10.1107/S2053273319011021
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A valence bond description of the bromine halogen bond.
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- International Journal of Quantum Chemistry, 2019, v. 119, n. 15, p. N.PAG, doi. 10.1002/qua.25946
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X‐ray Constrained Spin‐Coupled Wavefunction: a New Tool to Extract Chemical Information from X‐ray Diffraction Data.
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- Chemistry - A European Journal, 2018, v. 24, n. 58, p. 15507, doi. 10.1002/chem.201803988
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Frontispiece: Quantum Crystallography: Current Developments and Future Perspectives.
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- Chemistry - A European Journal, 2018, v. 24, n. 43, p. 1, doi. 10.1002/chem.201884361
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Quantum Crystallography: Current Developments and Future Perspectives.
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- Chemistry - A European Journal, 2018, v. 24, n. 43, p. 10881, doi. 10.1002/chem.201705952
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When combined X-ray and polarized neutron diffraction data challenge high-level calculations: spin-resolved electron density of an organic radical.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2017, v. 73, n. 4, p. 544, doi. 10.1107/S2052520617008241
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Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2017, v. 73, n. 4, p. 584, doi. 10.1107/S2052520617008356
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A first-prototype multi-determinant X-ray constrained wavefunction approach: the X-ray constrained extremely localized molecular orbital-valence bond method.
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- Acta Crystallographica. Section A, Foundations & Advances, 2017, v. 73, n. 4, p. 312, doi. 10.1107/S2053273317005903
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Cover Picture: Crystal Structure of the DFNKF Segment of Human Calcitonin Unveils Aromatic Interactions between Phenylalanines (Chem. Eur. J. 9/2017).
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- Chemistry - A European Journal, 2017, v. 23, n. 9, p. 1983, doi. 10.1002/chem.201605297
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Crystal Structure of the DFNKF Segment of Human Calcitonin Unveils Aromatic Interactions between Phenylalanines.
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- Chemistry - A European Journal, 2017, v. 23, n. 9, p. 1985, doi. 10.1002/chem.201605299
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- Article
Crystal Structure of the DFNKF Segment of Human Calcitonin Unveils Aromatic Interactions between Phenylalanines.
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- Chemistry - A European Journal, 2017, v. 23, n. 9, p. 2051, doi. 10.1002/chem.201604639
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Unconstrained and X-ray constrained extremely localized molecular orbitals: analysis of the reconstructed electron density.
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- Acta Crystallographica. Section A, Foundations & Advances, 2014, v. 70, n. 6, p. 532, doi. 10.1107/S2053273314019652
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Extremely localized molecular orbitals: theory and applications.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 685, doi. 10.1007/s00214-006-0200-7
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Optimal virtual orbitals to relax wave functions built up with transferred extremely localized molecular orbitals.
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- Journal of Computational Chemistry, 2005, v. 26, n. 8, p. 827, doi. 10.1002/jcc.20213
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A novel approach to relax extremely localized molecular orbitals: the extremely localized molecular orbital-valence bond method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 4, p. 254, doi. 10.1007/s00214-004-0585-0
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