Works matching DE "ATOMS in molecules theory"
Results: 593
Quantum Technology in Biological Systems.
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- Innovation, 2010, v. 9, n. 2, p. 29
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- Article
Consequences of the Pb−S Bond Formation for Lead Halide Perovskites.
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- Chemistry - A European Journal, 2024, v. 30, n. 63, p. 1, doi. 10.1002/chem.202402205
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Quantum Information Patterns Between Atoms in a Molecule.
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- Chemistry - A European Journal, 2024, v. 30, n. 60, p. 1, doi. 10.1002/chem.202400819
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Tetrel Bond Affects the Self‐Assembly of Acetylcholine and its Analogues and is an Ancillary Interaction in Protein Binding.
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- Chemistry - A European Journal, 2024, v. 30, n. 59, p. 1, doi. 10.1002/chem.202401824
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Prediction of Covalent Metal‐Metal Bonding in Cp−M−M'‐Nacnac Complexes of Group 2 and 12 Metals (Be, Mg, Ca, Zn, Cd, Hg).
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- Chemistry - A European Journal, 2024, v. 30, n. 50, p. 1, doi. 10.1002/chem.202402118
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The Perfluoro‐o‐phenylene‐mercury Trimer [Hg(o‐C<sub>6</sub>F<sub>4</sub>)]<sub>3</sub> – a Textbook Example of Phase‐Dependent Structural Differences.
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- Chemistry - A European Journal, 2024, v. 30, n. 46, p. 1, doi. 10.1002/chem.202401575
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Stability of the Protactinium(V) Mono‐Oxo Cation Probed by First‐Principle Calculations.
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- Chemistry - A European Journal, 2024, v. 30, n. 15, p. 1, doi. 10.1002/chem.202304068
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Ca(II) and Yb(II) complexes featuring M(C≡C)<sub>4</sub> structural motif: enforced proximity or genuine η<sup>2</sup>‐bonding?
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- Chemistry - A European Journal, 2024, v. 30, n. 12, p. 1, doi. 10.1002/chem.202303533
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Chalcogen and Hydrogen Bond Team up in Driving Anion⋅⋅⋅Anion Self‐Assembly.
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- Chemistry - A European Journal, 2024, v. 30, n. 8, p. 1, doi. 10.1002/chem.202303641
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Halogen Bonding in Brominated BODIPY Crystals: a Crystallographic and Computational Study.
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- Chemistry - A European Journal, 2023, v. 29, n. 70, p. 1, doi. 10.1002/chem.202302847
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Dual Chalcogen‐Bonding Interactions for the Conformational Control of Urea.
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- Chemistry - A European Journal, 2023, v. 29, n. 60, p. 1, doi. 10.1002/chem.202302139
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Through‐Space, Lone‐Pair Promoted Aromatic Substitution: A Relay Mechanism Can Beat Out Direct Activation.
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- Chemistry - A European Journal, 2023, v. 29, n. 52, p. 1, doi. 10.1002/chem.202301550
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Insight into the Structural and Emissive Behavior of a Three‐Dimensional Americium(III) Formate Coordination Polymer.
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- Chemistry - A European Journal, 2023, v. 29, n. 41, p. 1, doi. 10.1002/chem.202300077
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Coordination and Stabilization of a Lithium Ion with a Silylene.
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- Chemistry - A European Journal, 2023, v. 29, n. 15, p. 1, doi. 10.1002/chem.202203528
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Computational design of high affinity MIP-based biosensors for selective recognition of renal failure biomarkers: a DFT study and topological analysis.
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- Journal of Polymer Research, 2023, v. 30, n. 12, p. 1, doi. 10.1007/s10965-023-03832-1
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Theoretical study of molecularly imprinted polymers prepared for homatropine methylbromide.
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- Journal of Polymer Research, 2023, v. 30, n. 4, p. 1, doi. 10.1007/s10965-023-03513-z
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Synthesis and characterization of pyromellitic dianhydride based sulfonated polyimide: Survey of structure properties with DFT and QTAIM.
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- Journal of Polymer Research, 2022, v. 29, n. 1, p. 1, doi. 10.1007/s10965-021-02872-9
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A binding mode hypothesis for prothioconazole binding to CYP51 derived from first principles quantum chemistry.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 4, p. 493, doi. 10.1007/s10822-020-00331-z
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Chromone-derived chemosensors: an experimental and theoretical study on cyanide detection.
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- Supramolecular Chemistry, 2023, v. 34, n. 7/8, p. 295, doi. 10.1080/10610278.2024.2374713
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ANALYSIS AND INTERPRETATION OF INTERACTIONS IN ALUMINIUM SELENITE HEXAHYDRATE.
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- Oxidation Communications, 2021, v. 44, n. 1, p. 1
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STUDY ON INTRA- AND INTERMOLECULAR HYDROGEN BONDS IN BIS(2-AMINOTHIAZOLE)DIBROMOZINC(II).
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- Oxidation Communications, 2019, v. 42, n. 3, p. 282
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Non-Covalent Interactions in Weak Donor–Acceptor Systems Based on Toluene and Tetracyanoquinodimethane Derivatives.
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- Russian Journal of General Chemistry, 2022, v. 92, n. 12, p. 2561, doi. 10.1134/S1070363222120027
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Theoretical Analysis of the Reactivity of N-[2-Bromo-2-(trimethylsilyl)ethyl]sulfonamides and Their Self-Association.
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- Russian Journal of General Chemistry, 2021, v. 91, n. 12, p. 2373, doi. 10.1134/S1070363221120033
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Polychlorinated biphenyls: correlation between experimental data and quantum-chemical simulation.
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- Russian Journal of General Chemistry, 2014, v. 84, n. 3, p. 486, doi. 10.1134/S107036321403013X
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Application of Bader's atoms in molecules theory to the description of coordination bonds in the complex compounds of Ca and Mg with methylidene rhodanine and its anion.
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- Russian Journal of General Chemistry, 2012, v. 82, n. 7, p. 1254, doi. 10.1134/S1070363212070122
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Noncovalent interactions in N-methylurea crystalline hydrates.
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- Zeitschrift für Physikalische Chemie, 2024, v. 238, n. 1, p. 89, doi. 10.1515/zpch-2023-0345
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Copper-on-Magnetically Activated Carbon-Catalyzed Azide-Alkyne Click Cycloaddition in Water.
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- Catalysts (2073-4344), 2022, v. 12, n. 10, p. 1244, doi. 10.3390/catal12101244
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Reply to: On the existence of collective interactions reinforcing the metal-ligand bond in organometallic compounds.
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- Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-39504-3
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INTERPLAY BETWEEN NH***, N***X AND π***X INTERACTIONS IN THE COMPLEX PAIRING OF PYRAZINE WITH HYPOHALOUS ACIDS: A NBO AND QTAIM (QUANTUM THEORY OF ATOMS IN MOLECULES) ANALYSIS.
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- Bulletin of the Chemical Society of Ethiopia, 2017, v. 31, n. 2, p. 241, doi. 10.4314/bcse.v31i2.6
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VIBRATIONAL, ELECTRONIC PROPERTIES PHARMACEUTICAL STUDY OF 4-CARBOXY-3-FLUOROPHENYLBORONIC ACID AND ABILITY TO FORM ITS DIMER BY USING DENSITY FUNCTIONAL THEORY.
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- Romanian Journal of Biophysics, 2024, v. 34, n. 4, p. 213, doi. 10.59277/RJB.2024.4.03
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Detection of hydroxymethanesulfonate (HMS) by transition metal-anchored fullerene nanoclusters.
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- Journal of the Iranian Chemical Society, 2023, v. 20, n. 3, p. 713, doi. 10.1007/s13738-022-02707-4
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Computational modeling of the catalytic cycle of the di-chalcogenide compounds in the capture and release of carbon dioxide: effect of temperature and substitution on the catalytic activity.
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- Journal of the Iranian Chemical Society, 2022, v. 19, n. 9, p. 3963, doi. 10.1007/s13738-022-02578-9
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Favipiravir: insight into the crystal structure, Hirshfeld surface analysis and computational study.
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- Journal of the Iranian Chemical Society, 2022, v. 19, n. 1, p. 85, doi. 10.1007/s13738-021-02285-x
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The theoretical investigation of intermolecular interactions between iminophosphorane and HSX (X = F, Cl and Br).
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- Journal of the Iranian Chemical Society, 2021, v. 18, n. 1, p. 139, doi. 10.1007/s13738-020-02013-x
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Theoretical studies on structures, stability and nature of C → E (E = Si, Sn) bond in some derivatives of bitriazole-base NHC complexes with five-membered chelate rings.
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- Journal of the Iranian Chemical Society, 2016, v. 13, n. 2, p. 397, doi. 10.1007/s13738-015-0748-z
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Influence of electronic and molecular structure on the fragmentation dynamic of even-electron carbocationic triangulenes and helicenes in the gas phase.
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- Journal of Mass Spectrometry, 2017, v. 52, n. 3, p. 174, doi. 10.1002/jms.3912
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Molecular Aspects of the Interactions between Selected Benzodiazepines and Common Adulterants/Diluents: Forensic Application of Theoretical Chemistry Methods.
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- International Journal of Molecular Sciences, 2024, v. 25, n. 18, p. 10087, doi. 10.3390/ijms251810087
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Using Hybrid PDI-Fe 3 O 4 Nanoparticles for Capturing Aliphatic Alcohols: Halogen Bonding vs. Lone Pair–π Interactions.
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- International Journal of Molecular Sciences, 2024, v. 25, n. 12, p. 6436, doi. 10.3390/ijms25126436
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Hybrid 2D Supramolecular Organic Frameworks (SOFs) Assembled by the Cooperative Action of Hydrogen and Halogen Bonding and π⋯π Stacking Interactions.
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- International Journal of Molecular Sciences, 2024, v. 25, n. 4, p. 2062, doi. 10.3390/ijms25042062
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Computational Insight into the Nature and Strength of the π-Hole Type Chalcogen∙∙∙Chalcogen Interactions in the XO 2 ∙∙∙CH 3 YCH 3 Complexes (X = S, Se, Te; Y = O, S, Se, Te).
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- International Journal of Molecular Sciences, 2023, v. 24, n. 22, p. 16193, doi. 10.3390/ijms242216193
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Tuning the Nucleophilicity and Electrophilicity of Group 10 Elements through Substituent Effects: A DFT Study.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 21, p. 15597, doi. 10.3390/ijms242115597
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Synthesis, Structural Characterization, Cytotoxicity, and Protein/DNA Binding Properties of Pyridoxylidene-Aminoguanidine-Metal (Fe, Co, Zn, Cu) Complexes.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 19, p. 14745, doi. 10.3390/ijms241914745
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On the Importance of Halogen and Chalcogen Bonds in the Solid State of Nucleic Acids: A Combined Crystallographic and Theoretical Perspective.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 17, p. 13035, doi. 10.3390/ijms241713035
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Ga···C Triel Bonds—Why They Are Not Strong Enough to Change Trigonal Configuration into Tetrahedral One: DFT Calculations on Dimers That Occur in Crystal Structures.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 15, p. 12212, doi. 10.3390/ijms241512212
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The Electronic Effects of 3-Methoxycarbonylcoumarin Substituents on Spectral, Antioxidant, and Protein Binding Properties.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 14, p. 11820, doi. 10.3390/ijms241411820
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Methylammonium Tetrel Halide Perovskite Ion Pairs and Their Dimers: The Interplay between the Hydrogen-, Pnictogen- and Tetrel-Bonding Interactions.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 13, p. 10554, doi. 10.3390/ijms241310554
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Substituent-Guided Cluster Nuclearity for Tetranuclear Iron(III) Compounds with Flat {Fe 4 (μ 3 -O) 2 } Butterfly Core.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 6, p. 5808, doi. 10.3390/ijms24065808
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Analysis of the Electron Density of a Water Molecule Encapsulated by Two Cholic Acid Residues.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 6, p. 5359, doi. 10.3390/ijms24065359
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Exploring the Non-Covalent Bonding in Water Clusters.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 6, p. 5271, doi. 10.3390/ijms24065271
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Inverse Versus Normal Behavior of Interactions, Elucidated Based on the Dynamic Nature with QTAIM Dual-Functional Analysis.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 3, p. 2798, doi. 10.3390/ijms24032798
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