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Can We Merge the Weak and Strong Tetrel Bonds? Electronic Features of Tetrahedral Molecules Interacted with Halide Anions.
- Published in:
- Molecules, 2022, v. 27, n. 17, p. 5411, doi. 10.3390/molecules27175411
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- Article
Identification of the Tetrel Bonds between Halide Anions and Carbon Atom of Methyl Groups Using Electronic Criterion.
- Published in:
- Molecules, 2019, v. 24, n. 6, p. 1083, doi. 10.3390/molecules24061083
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- Article
Silatranes and germatranes as the systems with intramolecular tetrel bonds.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 5, p. 1, doi. 10.1007/s00214-024-03112-1
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- Article
Real‐Space Interpretation of Interatomic Charge Transfer and Electron Exchange Effects by Combining Static and Kinetic Potentials and Associated Vector Fields**.
- Published in:
- Chemistry - A European Journal, 2022, v. 28, n. 48, p. 1, doi. 10.1002/chem.202200985
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- Article
Orbital‐Free Quantum Crystallographic View on Noncovalent Bonding: Insights into Hydrogen Bonds, π⋅⋅⋅π and Reverse Electron Lone Pair⋅⋅⋅π Interactions.
- Published in:
- Chemistry - A European Journal, 2021, v. 27, n. 28, p. 7789, doi. 10.1002/chem.202005497
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- Article
Benchmark studies of hydrogen bond governing reactivity of cephalosporins in L1 metallo‐β‐lactamase: Efficient and reliable QSPR equations.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26451
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- Article
Spatially resolved characterization of electron localization and delocalization in molecules: Extending the Kohn‐Resta approach.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 14, p. 1, doi. 10.1002/qua.25600
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- Article
Improving approximate determination of the noninteracting electronic kinetic energy density from electron density.
- Published in:
- 2016
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- Publication type:
- Other
Keto‐enol tautomerism from the electron delocalization perspective.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 15, p. 1000, doi. 10.1002/jcc.26858
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- Article
The explicit role of electron exchange in the hydrogen bonded molecular complexes.
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- Journal of Computational Chemistry, 2021, v. 42, n. 12, p. 870, doi. 10.1002/jcc.26507
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- Article
Early days of quantum crystallography: A personal account.
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- Journal of Computational Chemistry, 2018, v. 39, n. 17, p. 1029, doi. 10.1002/jcc.24893
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- Article
A comparative view on the potential acting on an electron in a molecule and the electrostatic potential through the typical halogen bonds.
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- Journal of Computational Chemistry, 2018, v. 39, n. 10, p. 573, doi. 10.1002/jcc.25112
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- Publication type:
- Article
Crystallography under External Electric Field.
- Published in:
- Zeitschrift für Anorganische und Allgemeine Chemie, 2013, v. 639, n. 11, p. 1953, doi. 10.1002/zaac.201200497
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- Publication type:
- Article
Testing the ability of rhodanine and 2, 4-thiazolidinedione to interact with the human pancreatic alpha-amylase: electron-density descriptors complement molecular docking, QM, and QM/MM dynamics calculations.
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- Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3418-5
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- Article
DFT potentials from a chemical perspective: Anatomy of electron (de)localization in molecules and crystals.
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- Journal of Computational Chemistry, 2023, v. 44, n. 22, p. 1817, doi. 10.1002/jcc.27131
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- Publication type:
- Article
Negative Linear Compressibility of Formate Crystals from the Viewpoint of Quantum Electronic Pressure.
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- Crystals (2073-4352), 2023, v. 13, n. 7, p. 1147, doi. 10.3390/cryst13071147
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- Publication type:
- Article
The common trends for the halogen, chalcogen, and pnictogen bonds via sorting principles and local bonding properties.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 2, p. 1, doi. 10.1007/s00214-019-2534-y
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- Publication type:
- Article
WinXPRO, 3DPlot and TrajPlot computer software: new options for orbital‐free quantum crystallography studies.
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- Journal of Applied Crystallography, 2022, v. 55, n. 2, p. 420, doi. 10.1107/S1600576722002321
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- Publication type:
- Article
Developing WinXPRO: a software for determination of the multipole-model-based properties of crystals.
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- Journal of Applied Crystallography, 2014, v. 47, n. 6, p. 2086, doi. 10.1107/S1600576714021566
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- Publication type:
- Article
WinXPRO: a program for calculating crystal and molecular properties using multipole parameters of the electron density.
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- Journal of Applied Crystallography, 2002, v. 35, n. 3, p. 371, doi. 10.1107/S0021889802003230
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- Publication type:
- Article
Elastic and piezoelectric properties of β‐glycine – a quantum crystallography view on intermolecular interactions and a high‐pressure phase transition.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2024, v. 80, n. 2, p. 51, doi. 10.1107/S2052520624000428
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- Article
X‐ray diffraction study of the atomic interactions, anharmonic displacements and inner‐crystal field in orthorhombic KNbO<sub>3</sub>.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2021, v. 77, n. 5, p. 728, doi. 10.1107/S2052520621006892
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- Article
Bonding features in Appel's salt from the orbital‐free quantum crystallographic perspective.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2021, v. 77, n. 4, p. 478, doi. 10.1107/S2052520621005928
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- Publication type:
- Article
Developing orbital‐free quantum crystallography: the local potentials and associated partial charge densities.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2021, v. 77, n. 4, p. 467, doi. 10.1107/S2052520621005540
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- Publication type:
- Article
Orbital‐free quantum crystallography: view on forces in crystals.
- Published in:
- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2020, v. 76, n. 5, p. 769, doi. 10.1107/S2052520620009178
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- Article
Variations of quantum electronic pressure under the external compression in crystals with halogen bonds assembled in Cl<sub>3</sub>‐, Br<sub>3</sub>‐, I<sub>3</sub>‐synthons.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2020, v. 76, n. 4, p. 514, doi. 10.1107/S2052520620006113
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- Article
Electronic criterion for categorizing the chalcogen and halogen bonds: sulfur–iodine interactions in crystals.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2019, v. 75, n. 2, p. 117, doi. 10.1107/S2052520618018280
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- Article
Quantum pressure focusing in solids: a reconstruction from experimental electron density.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2019, v. 75, n. 2, p. 201, doi. 10.1107/S2052520619001471
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- Publication type:
- Article
Testing the tools for revealing and characterizing the iodine-iodine halogen bond in crystals.
- Published in:
- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2017, v. 73, n. 2, p. 217, doi. 10.1107/S2052520617002931
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- Publication type:
- Article