Works matching DE "ATOMS in molecules theory"
Results: 588
Supramolecular Assemblies and Anticancer Activities of Aminopyidine-Based Polynuclear and Mononuclear Co(II) Benzoates: Experimental and Theoretical Studies.
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- Inorganics, 2025, v. 13, n. 2, p. 51, doi. 10.3390/inorganics13020051
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A Geometric Berry Phase Angle Induced in Im-3m H 3 S at 200 GPa by Ultra-Fast Laser Pulses.
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- Symmetry (20738994), 2025, v. 17, n. 2, p. 299, doi. 10.3390/sym17020299
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Quantum Technology in Biological Systems.
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- Innovation, 2010, v. 9, n. 2, p. 29
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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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Bonding Situation of σ‐E−H Complexes in Transition Metal and Main Group Compounds.
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- Chemistry - A European Journal, 2022, v. 28, n. 57, p. 1, doi. 10.1002/chem.202201920
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C−H and Si−H Activation Reactions at Ru/Ga Complexes: A Combined Experimental and Theoretical Case Study on the Ru−Ga Bond.
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- Chemistry - A European Journal, 2022, v. 28, n. 54, p. 1, doi. 10.1002/chem.202200887
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Strukturen, Bindungsanalyse und Reaktivität eines dikationischen Digallens und eines Diindens, die trans‐gefaltete Ditetrylene nachahmen.
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- Angewandte Chemie, 2023, v. 135, n. 47, p. 1, doi. 10.1002/ange.202311648
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Ein bidentates Antimon‐Pniktogenbrücken‐Wirtsystem.
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- Angewandte Chemie, 2023, v. 135, n. 46, p. 1, doi. 10.1002/ange.202310439
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Deciphering the Primary Role of Au⋅⋅⋅H−X Hydrogen Bonding in Gold Catalysis.
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- Angewandte Chemie, 2023, v. 135, n. 41, p. 1, doi. 10.1002/ange.202310314
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Quantifying the Influence of Covalent Metal‐Ligand Bonding on Differing Reactivity of Trivalent Uranium and Lanthanide Complexes.
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- Angewandte Chemie, 2022, v. 134, n. 45, p. 1, doi. 10.1002/ange.202211145
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The Continuum Between Hexagonal Planar and Trigonal Planar Geometries.
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- Angewandte Chemie, 2022, v. 134, n. 44, p. 1, doi. 10.1002/ange.202211948
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Towards Hexagonal Planar Nickel: A Dispersion‐Stabilised Tri‐Lithium Nickelate.
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- Angewandte Chemie, 2022, v. 134, n. 39, p. 1, doi. 10.1002/ange.202209797
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Group 11 Borataalkene Complexes: Models for Alkene Activation.
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- Angewandte Chemie, 2021, v. 133, n. 21, p. 12120, doi. 10.1002/ange.202100919
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Approaching a "Naked" Boryl Anion: Amide Metathesis as a Route to Calcium, Strontium, and Potassium Boryl Complexes.
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- Angewandte Chemie, 2021, v. 133, n. 4, p. 2092, doi. 10.1002/ange.202011839
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Reply to the Comment on "Realization of Lewis Basic Sodium Anion in the NaBH<sub>3</sub><sup>−</sup> Cluster".
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- Angewandte Chemie, 2020, v. 132, n. 23, p. 8840, doi. 10.1002/ange.202005259
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Spectroscopic investigations of the new anhydrous proton‐conducting compound of pyrazole with oxalate acid.
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- Journal of Raman Spectroscopy, 2019, v. 50, n. 12, p. 1914, doi. 10.1002/jrs.5716
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Relationship Between the Metallicity Index and Other Topological Characteristics of Chemical Bonding.
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- Journal of Structural Chemistry, 2024, v. 65, n. 10, p. 1903, doi. 10.1134/S0022476624100032
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Electronic Structures of Alaninehydroximate 15-Metallacrowns-5 with Lanthanum(III), Cerium(III), and Praseodymium(III) Ions.
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- Journal of Structural Chemistry, 2024, v. 65, n. 9, p. 1757, doi. 10.1134/S0022476624090075
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EXPERIMENTAL AND COMPUTATIONAL STUDY OF THE STRUCTURE AND BONDING INTERACTIONS IN LAYERED COMPOUNDS OF MOLYBDENUM DISULFIDE WITH GUANIDINE DERIVATIVES.
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- Journal of Structural Chemistry, 2022, v. 63, n. 10, p. 1558, doi. 10.1134/S002247662210002X
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INVESTIGATION OF DIHYDROGEN BOND INTERACTION BETWEEN CYCLOALKENES AND ALKALI METAL HYDRIDES: A DFT APPROACH.
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- Journal of Structural Chemistry, 2022, v. 63, n. 4, p. 501, doi. 10.1134/S0022476622040011
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THEORETICAL STUDIES ON STRUCTURE-DIRECTING INTERACTIONS OF DIPHENYL N-(2-PYRAZINYL CARBONYL) PHOSPHORAMIDATE.
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- Journal of Structural Chemistry, 2022, v. 63, n. 1, p. 140, doi. 10.1134/S0022476622010140
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IDENTIFICATION OF SUPRAMOLECULAR DIMERS IN THE CRYSTAL STRUCTURE OF (Z)-1-(((5-FLUOROPYRIDIN-2-YL)AMINO)METHYLENE)NAPHTHALEN-2(1H)-ONE via C(sp2)–H⋯F HYDROGEN BONDING: A COMBINED EXPERIMENTAL AND THEORETICAL STUDY.
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- Journal of Structural Chemistry, 2021, v. 62, n. 3, p. 460, doi. 10.1134/S0022476621030136
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WEAK INTERACTIONS IN DIMETHYLANILINE AND ITS DERIVATIVES.
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- Journal of Structural Chemistry, 2020, v. 61, n. 12, p. 1845, doi. 10.1134/S0022476620120021
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QUANTUM-CHEMICAL INVESTIGATION OF THE COMPLEXATION OF TITANOCENE DICHLORIDE WITH C20 AND M+@C20 (M+ = Li, Na, K) CAGES.
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- Journal of Structural Chemistry, 2020, v. 61, n. 11, p. 1681, doi. 10.1134/S0022476620110025
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DFT Investigation of a Charge-Transfer Complex Formation Between p-Phenylenediamine and 3,5-Dinitrosalicylic Acid.
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- Journal of Structural Chemistry, 2019, v. 60, n. 12, p. 1906, doi. 10.1134/S0022476619120060
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Substituent Effect on the Acidity Strength of para-C6H4XB(OH)2 Boronic Acid: A Theoretical Investigation.
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- Journal of Structural Chemistry, 2019, v. 60, n. 11, p. 1743, doi. 10.1134/S0022476619110064
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Experimental and Computational Investigations of 4-((E)-(2-Amino-5- Nitrophenylimino)Methyl)-5- (Hydroxymethyl)-2-Methylpyridin-3-Ol Schiff Base Derived from Vitamin B<sub>6</sub>.
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- Journal of Structural Chemistry, 2018, v. 59, n. 6, p. 1326, doi. 10.1134/S0022476618060112
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Tautomerization of pyrido[2′,1′:2,3]imidazo[4,5-B]quinoline-12-ylcyanide: A DFT study.
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- Journal of Structural Chemistry, 2015, v. 56, n. 7, p. 1253, doi. 10.1134/S0022476615070045
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Structure and intramolecular stabilization of geometric isomers of Bi- and trithiazolidine-4-ones and their methyl derivatives: A DFT and QTAIM study.
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- Journal of Structural Chemistry, 2012, v. 53, n. 3, p. 428, doi. 10.1134/S0022476612030031
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Theoretically designed M@diaza[2.2.2]cryptand complexes: the role of non-covalent interactions in promoting NLO properties of organic electrides.
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- Science & Technology of Advanced Materials, 2024, v. 25, n. 1, p. 1, doi. 10.1080/14686996.2024.2357064
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Intermolecular complexes of halocyclopropenone derivatives with the hypohalous acids HOF, HOCl, HOBr, and HOI.
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- Turkish Journal of Chemistry, 2019, v. 43, n. 2, p. 651, doi. 10.3906/kim-1806-41
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Synthesis, Physiochemical Characterization and Biological Investigation with Quantum Chemical Computations of Benzotriazole Salicylate.
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- Polycyclic Aromatic Compounds, 2024, v. 44, n. 10, p. 6737, doi. 10.1080/10406638.2023.2284796
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Computational Analysis on Molecular Stability and Binding Affinity of 3-(Aminothiazolyl)Quinolone Derivative as Multitargeting Antibacterial Agents through Ab Initio Methods and Molecular Docking.
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- Polycyclic Aromatic Compounds, 2024, v. 44, n. 9, p. 5829, doi. 10.1080/10406638.2023.2270123
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Host–Guest Inclusion Systems of Vanillic Acid into α-Cyclodextrin: Structures, Electronic Properties, QTAIM, NCI and IGM Analyses with Dispersion Corrected Calculations.
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- Polycyclic Aromatic Compounds, 2024, v. 44, n. 3, p. 1682, doi. 10.1080/10406638.2023.2202866
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Molecular Structure, Hydrogen Bonding Interactions and Docking Simulations of Nicotinamide (Monomeric and Trimeric Models) by Using Spectroscopy and Theoretical Approach.
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- Polycyclic Aromatic Compounds, 2024, v. 44, n. 3, p. 1537, doi. 10.1080/10406638.2023.2200954
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Electronic Band Structure, Antiferromagnetism, and the Nature of Chemical Bonding in La<sub>2</sub>CuO<sub>4</sub>.
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- Journal of Experimental & Theoretical Physics, 2023, v. 137, n. 1, p. 95, doi. 10.1134/S1063776123070051
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Magnetic Properties of Sb2S3 and Bi2S3 as Evidenced by 121,123Sb and 209Bi NQR Spectra.
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- Journal of Experimental & Theoretical Physics, 2020, v. 131, n. 5, p. 761, doi. 10.1134/S1063776120100064
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Stationary quasi-breathers in monatomic FCC metals.
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- Journal of Experimental & Theoretical Physics, 2017, v. 125, n. 5, p. 913, doi. 10.1134/S1063776117100181
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