Works matching IS 01928651 AND DT 2023 AND VI 44 AND IP 3
Results: 35
Computationally rational design of metal‐involving halogen bonds with π‐covalency: Structures and bonding analysis.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 480, doi. 10.1002/jcc.27036
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Redox‐active ligands as a challenge for electronic structure methods.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 468, doi. 10.1002/jcc.27013
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Structure and bonding of proximity‐enforced main‐group dimers stabilized by a rigid naphthyridine diimine ligand.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 456, doi. 10.1002/jcc.26994
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External fields in conceptual density functional theory.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 442, doi. 10.1002/jcc.26978
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Binding propensity and selectivity of cationic, anionic, and neutral guests with model hydrophobic hosts: A first principles study.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 432, doi. 10.1002/jcc.26977
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σ versus π‐radical: Tuning the electronic nature of neutral carbon (I) compounds with three non‐bonding electrons.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 422, doi. 10.1002/jcc.26964
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Quantum computing in pharma: A multilayer embedding approach for near future applications.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 406, doi. 10.1002/jcc.26958
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Bonding situations in tricoordinated beryllium phenyl complexes.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 397, doi. 10.1002/jcc.26950
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The SHARK integral generation and digestion system.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 381, doi. 10.1002/jcc.26942
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Magnetic exchange interactions in binuclear and tetranuclear iron(III) complexes described by spin‐flip DFT and Heisenberg effective Hamiltonians.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 367, doi. 10.1002/jcc.26941
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Lantern‐type dinickel complexes: An exploration of possibilities for nickel–nickel bonding with bridging bidentate ligands.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 355, doi. 10.1002/jcc.26936
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The importance of four‐membered NHCs in stabilizing Breslow intermediates on benzoin condensation pathway.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 346, doi. 10.1002/jcc.26935
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Actinium coordination chemistry: A density functional theory study with monodentate and bidentate ligands.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 334, doi. 10.1002/jcc.26929
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The unusual stability of H‐bonded complexes in solvent caused by greater solvation energy of complex compared to those of isolated fragments.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 329, doi. 10.1002/jcc.26928
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Geometrical benchmarking and analysis of redox potentials of copper(I/II) guanidine‐quinoline complexes: Comparison of semi‐empirical tight‐binding and DFT methods and the challenge of describing the entatic state (part III).
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 319, doi. 10.1002/jcc.26927
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Issue Information.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 117, doi. 10.1002/jcc.26897
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A quick solvation energy estimator based on electronegativity equalization.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 307, doi. 10.1002/jcc.26894
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Quantum chemical rovibrational analysis of aminoborane and its isotopologues.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 298, doi. 10.1002/jcc.26893
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Electrophilicity index revisited.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 278, doi. 10.1002/jcc.26886
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Cage‐size effects on the encapsulation of P<sub>2</sub> by fullerenes.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 268, doi. 10.1002/jcc.26884
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Development and testing of an algorithm for efficient MP2/CCSD(T) energy estimation of molecular clusters with the 2–body approach.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 261, doi. 10.1002/jcc.26881
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Rearrangement of dicarboranyl methyl cation to icosahedral C<sub>3</sub>B<sub>9</sub>H<sub>12</sub><sup>+</sup>: An ab initio dynamics view.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 256, doi. 10.1002/jcc.26880
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The quest for a bidirectional auxetic, elastic, and enhanced fracture toughness material: Revisiting the mechanical properties of the BeH<sub>2</sub> monolayers.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 248, doi. 10.1002/jcc.26875
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Two‐layer molecular rotors: A zinc dimer rotating over planar hypercoordinate motifs.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 240, doi. 10.1002/jcc.26871
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Computational study of ground‐state properties of μ<sub>2</sub>‐bridged group 14 porphyrinic sandwich complexes.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 229, doi. 10.1002/jcc.26870
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Lewis acid stabilized group 13–15 element analogs of ethylene.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 218, doi. 10.1002/jcc.26867
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Overreact, an in silico lab: Automative quantum chemical microkinetic simulations for complex chemical reactions.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 209, doi. 10.1002/jcc.26861
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Fulleride‐metal η<sup>5</sup> sandwich and multi‐decker sandwich complexes: A DFT prediction.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 199, doi. 10.1002/jcc.26860
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On the highest oxidation states of the actinoids in AnO<sub>4</sub> molecules (An = Ac – Cm): A DMRG‐CASSCF study.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 190, doi. 10.1002/jcc.26856
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Bonding character of intermediates in on‐surface Ullmann reactions revealed with energy decomposition analysis.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 179, doi. 10.1002/jcc.26855
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Overlapping electron density and the global delocalization of π‐aromatic fragments as the reason of conductivity of the biphenylene network.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 168, doi. 10.1002/jcc.26854
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Dismantlement of ammonia upon interaction with Be<sub>n</sub> (n ≤ 10) clusters.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 159, doi. 10.1002/jcc.26843
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Terminal end‐on coordination of dinitrogen versus isoelectronic CO: A comparison using the charge displacement analysis.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 149, doi. 10.1002/jcc.26837
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The strength and selectivity of perfluorinated nano‐hoops and buckybowls for anion binding and the nature of anion‐π interactions.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 138, doi. 10.1002/jcc.26820
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Formation and infrared spectroscopic characterization of carbon suboxide complexes TM‐η<sup>1</sup>‐C<sub>3</sub>O<sub>2</sub> and the inserted ketenylidene complexes OCTMCCO (TM=Cu, Ag, Au) in solid neon.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 129, doi. 10.1002/jcc.26817
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