Found: 27
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A theoretical simulation of the magnetic properties of nanocomposites based on graphene nanoflakes.
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- International Journal of Quantum Chemistry, 2022, v. 122, n. 17, p. 1, doi. 10.1002/qua.26954
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Local perturbations of periodic systems. Chemisorption and point defects by GoGreenGo.
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- Journal of Computational Chemistry, 2021, v. 42, n. 32, p. 2352, doi. 10.1002/jcc.26766
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Spatial distribution of atomic electronic density for elements 1–54 as coming from a Hartree–Fock treatment within the minimum atomic parameters paradigm.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 17, p. 1, doi. 10.1002/qua.26690
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Minimum atomic parameter basis sets for elements 1–54 in a Hartree–Fock setting.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 16, p. 1, doi. 10.1002/qua.26687
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Structural Relevance of Intramolecular H-Bonding in Ortho -Hydroxyaryl Schiff Bases: The Case of 3-(5-bromo-2-hydroxybenzylideneamino) Phenol.
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- Molecules, 2021, v. 26, n. 9, p. 2814, doi. 10.3390/molecules26092814
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Magnetic Properties of Quasi-One-Dimensional Crystals Formed by Graphene Nanoclusters and Embedded Atoms of the Transition Metals.
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- Crystals (2073-4352), 2019, v. 9, n. 5, p. 251, doi. 10.3390/cryst9050251
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Atomic orbitals revisited: generalized hydrogen-like basis sets for 2nd-row elements.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 1, p. 1, doi. 10.1007/s00214-018-2386-x
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De glaciēbus or deductive molecular mechanics of ice polymorphs.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2322-0
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Instrumental resolution as a function of scattering angle and wavelength as exemplified for the POWGEN instrument.
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- Journal of Applied Crystallography, 2017, v. 50, n. 3, p. 866, doi. 10.1107/S1600576717005398
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LOBSTER: A tool to extract chemical bonding from plane-wave based DFT.
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- Journal of Computational Chemistry, 2016, v. 37, n. 11, p. 1030, doi. 10.1002/jcc.24300
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Effective hamiltonian crystal field: Present status and applications to iron compounds.
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- International Journal of Quantum Chemistry, 2016, v. 116, n. 4, p. 282, doi. 10.1002/qua.25016
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Several stories from theoretical chemistry with some Russian flavor and implications for theorems of chemistry, vagueness of its concepts, fuzziness of its definitions, iconicity of its language, and peculiarities of its nomenclature.
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- International Journal of Quantum Chemistry, 2016, v. 116, n. 3, p. 137, doi. 10.1002/qua.25050
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A Rietveld refinement method for angular- and wavelength-dispersive neutron time-of-flight powder diffraction data.
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- Journal of Applied Crystallography, 2015, v. 48, n. 6, p. 1627, doi. 10.1107/S1600576715016520
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Benchmarks of graph invariants for hydrogen-bond networks in water clusters of different topology.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 10, p. 1, doi. 10.1007/s00214-015-1720-9
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Analytic Projection From Plane-Wave and PAW Wavefunctions and Application to Chemical-Bonding Analysis in Solids.
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- Journal of Computational Chemistry, 2013, v. 34, n. 29, p. 2557, doi. 10.1002/jcc.23424
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The 13th V. A. fock meeting on quantum and computational chemistry.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 14, p. 1813, doi. 10.1002/qua.24463
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Resonance theory of catalytic action of transition-metal complexes: Isomerization of quadricyclane to norbornadiene catalyzed by metal porphyrins.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 14, p. 1833, doi. 10.1002/qua.24386
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Introduction.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2477, doi. 10.1002/qua.22922
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Crystal and electronic structure of the room temperature organometallic ferrimagnet V(TCNE).
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2490, doi. 10.1002/qua.22661
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Hydrogen-Bond Networks in Water Clusters (H<sub>2</sub>O)<sub>20</sub>: An Exhaustive Quantum-Chemical Analysis.
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- ChemPhysChem, 2010, v. 11, n. 2, p. 384, doi. 10.1002/cphc.200900770
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Nephelauxetic effect revisited.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2606, doi. 10.1002/qua.21989
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Introduction.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 14, p. 2629, doi. 10.1002/qua.21881
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Introduction.
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- International Journal of Quantum Chemistry, 2007, v. 107, n. 13, p. 2293, doi. 10.1002/qua.21463
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Introduction.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 10, p. 2171, doi. 10.1002/qua.21070
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Introduction.
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- International Journal of Quantum Chemistry, 2005, v. 104, n. 2, p. 101, doi. 10.1002/qua.20597
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Introduction.
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- International Journal of Quantum Chemistry, 2004, v. 96, n. 2, p. 71, doi. 10.1002/qua.10543
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Introduction.
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- International Journal of Quantum Chemistry, 2002, v. 88, n. 4, p. 357, doi. 10.1002/qua.10101
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