Works matching IS 1432881X AND DT 2016 AND VI 135 AND IP 8
Results: 27
Intrinsic relative nucleophilicity of indoles.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1974-x
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Exploring the validity of the Glidewell–Lloyd extension of Clar's π-sextet rule: assessment from polycyclic conjugated hydrocarbons.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1970-1
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Analysis of the topology of the electron density and the reactivity descriptors of biomolecules with insecticide activity.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1969-7
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Solution of the Kohn–Sham equations for many-electron atoms confined by penetrable walls.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1968-8
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Gadolinium-doped silicon clusters GdSin (n = 2–9) and their anions: structures, thermochemistry, electron affinities, and magnetic moments.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1964-z
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Theoretical insights into photoinduced proton transfer of 7-hydroxyquinoline via intermolecular hydrogen-bonded wire of mixed methanol and water.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1963-0
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On the choice electronic structure method to calculate the quartic potential energy surface for the vibrational calculation of polyatomic molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1962-1
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Average electronic energy is the central quantity in conceptual chemical reactivity theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1961-2
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Electron density analysis of bent aromatic molecules: intramolecular interactions in small paracyclophanes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1960-3
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A computational investigation of polypyrrolic macrocyclic actinyl complexes: effects of explicit solvent coordination on structure, vibrational spectra and redox property.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1959-9
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Can low-barrier hydrogen bond exist in systems with second row elements? An ab initio path integral molecular dynamics study for deprotonated hydrogen sulfide dimer.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1958-x
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A disappearing act performed by magnesium: the nucleotide exchange mechanism of Ran GTPase by quantum mechanics/molecular mechanics studies.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1953-2
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Relativistic and electron correlation effects on NMR J-coupling of Sn and Pb containing molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1952-3
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The prediction of topologically partitioned intra-atomic and inter-atomic energies by the machine learning method kriging.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1951-4
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Prediction of the solid–solid pressure-induced phase transition in cubic ionic crystals with empirical potentials.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1950-5
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Atomic scale behavior, growth morphology and magnetic properties of CoO on MgO(100) surface: a density functional study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1948-z
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Ligand modification effects on the electrochromic character of ruthenium sulfoxide complexes: a theoretical perspective.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1947-0
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DFT exploration of mechanistic pathways of an aza-Morita–Baylis–Hillman reaction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1946-1
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Comments on "On the non-integer number of particles in molecular system domains: treatment and description".
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1945-2
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An identification of the C–C bonding spin adduct in the spin trapping of N-methyl benzohydroxamic acid radical by 5,5-dimethyl-1-pyrroline N-oxide.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1944-3
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Hirshfeld-I charges in linear combination of atomic orbitals periodic calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1942-5
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DFT approaches to transport calculations in magnetic single-molecule devices.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1941-6
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Direct methods for non-adiabatic dynamics: connecting the single-set variational multi-configuration Gaussian (vMCG) and Ehrenfest perspectives.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1937-2
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Water-driven stabilization of diphenylalanine nanotube structures.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1936-3
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The role of charge transfer in the photophysics of dithiophene-based (NIADs) fluorescent markers for amyloid-β detection.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1934-5
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Symmetry-adapted reaction electronic flux in cycloaddition reactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1933-6
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Does DFT+U mimic hybrid density functionals?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1927-4
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