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Partially miscible polystyrene/polymethylphenylsiloxane blends for nanocomposites.
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- Journal of Thermal Analysis & Calorimetry, 2011, v. 105, n. 3, p. 775, doi. 10.1007/s10973-011-1473-1
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Mechanistic approach of the difference in hydrolysis rate between the 2- and 4-isomers of no-carrier-added [.
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- Journal of Labelled Compounds & Radiopharmaceuticals, 2011, v. 54, n. 4, p. 220, doi. 10.1002/jlcr.1852
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Mechanistic approach of the difference in non-enzymatic hydrolysis rate between the.
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- Journal of Labelled Compounds & Radiopharmaceuticals, 2011, v. 54, n. 2, p. 80, doi. 10.1002/jlcr.1811
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From Density Functional Theory to Conceptual Density Functional Theory and Biosystems.
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- Pharmaceuticals (14248247), 2022, v. 15, n. 9, p. N.PAG, doi. 10.3390/ph15091112
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Adsorption of some benzohydroxamic acid derivatives on copper oxide: assignment and interpretation of SERS spectra.
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- Journal of Raman Spectroscopy, 2006, v. 37, n. 7, p. 777, doi. 10.1002/jrs.1498
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- Article
Exploring Electrical Currents through Nanographenes: Visualization and Tuning of the through-Bond Transmission Paths.
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- ChemPhysChem, 2017, v. 18, n. 21, p. 3012, doi. 10.1002/cphc.201700874
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Molecular Property Optimizations with Boundary Conditions through the Best First Search Scheme.
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- ChemPhysChem, 2016, v. 17, n. 10, p. 1391, doi. 10.1002/cphc.201600402
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Cover Picture: Molecular Property Optimizations with Boundary Conditions through the Best First Search Scheme (ChemPhysChem 10/2016).
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- ChemPhysChem, 2016, v. 17, n. 10, p. 1389, doi. 10.1002/cphc.201600403
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Molecular Property Optimizations with Boundary Conditions through the Best First Search Scheme.
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- ChemPhysChem, 2016, v. 17, n. 10, p. 1414, doi. 10.1002/cphc.201501189
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Reactivity of Dicoordinated Stannylones (Sn<sup>0</sup>) versus Stannylenes (Sn<sup>II</sup>): An Investigation Using DFT-Based Reactivity Indices.
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- ChemPhysChem, 2013, v. 14, n. 14, p. 3233, doi. 10.1002/cphc.201300596
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- Article
Using DFT in Search for Support Effects During Methanol Oxidation on Supported Molybdenum Oxides.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3281, doi. 10.1002/cphc.201100607
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- Article
Validation of DFT-Based Methods for Predicting Qualitative Thermochemistry of Large Polyaromatics.
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- ChemPhysChem, 2011, v. 12, n. 6, p. 1100, doi. 10.1002/cphc.201000788
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- Article
A New View on the Spectrochemical and Nephelauxetic Series on the Basis of Spin-Polarized Conceptual DFT.
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- ChemPhysChem, 2009, v. 10, n. 5, p. 847, doi. 10.1002/cphc.200800864
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- Article
Imaginary Vibrational Modes in Polycyclic Aromatic Hydrocarbons: A Challenging Test for the Hardness Profiles.
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- ChemPhysChem, 2007, v. 8, n. 7, p. 1065, doi. 10.1002/cphc.200700011
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- Article
Hartree–Fock Energy Partitioning in Terms of Hirshfeld Atoms.
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- ChemPhysChem, 2006, v. 7, n. 6, p. 1294, doi. 10.1002/cphc.200500606
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The E = E[N, v] functional and the linear response function: a conceptual DFT viewpoint.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1967-9
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Radical electrophilicities in solvent.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 6, p. 1, doi. 10.1007/s00214-012-1245-4
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- Article
Relativistic effects on the Fukui function.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 3, p. 195, doi. 10.1007/s00214-009-0722-x
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Local hardness: a critical account.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 5/6, p. 923, doi. 10.1007/s00214-007-0373-8
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- Article
A theoretical approach to the regioselectivity in 1,3-dipolar cycloadditions of diazoalkanes, hydrazoic acid and nitrous oxide to acetylenes, phosphaalkynes and cyanides.
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- Journal of Physical Organic Chemistry, 2003, v. 16, n. 9, p. 615
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- Article
Tributyl- and Triphenyltin Benzoates, Phenylacetates, and Cinnamates as Anion Carriers: an Electrochemical Assessment Coupled to Structural NMR Studies and AM1 Calculations.
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- Helvetica Chimica Acta, 1999, v. 82, n. 4, p. 531, doi. 10.1002/(SICI)1522-2675(19990407)82:4<531::AID-HLCA531>3.0.CO;2-5
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Regaining the Woodward-Hoffmann rules for chelotropic reactions via conceptual DFT.
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- Canadian Journal of Chemistry, 2010, v. 88, n. 8, p. 858, doi. 10.1139/V10-049
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Reformulating the Woodward-Hoffmann Rules in a Conceptual Density Functional Theory Context: the Case of Sigmatropic Reactions.
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- Croatica Chemica Acta, 2009, v. 82, n. 1, p. 157
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Raman and DFT study of the vibrational properties of some para-substituted benzohydroxamic acids: towards an interpretation of SER spectra.
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- Journal of Raman Spectroscopy, 2003, v. 34, n. 4, p. 295, doi. 10.1002/jrs.995
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A Combined Experimental/Quantum-Chemical Study of Tetrel, Pnictogen, and Chalcogen Bonds of Linear Triatomic Molecules.
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- Molecules, 2021, v. 26, n. 22, p. 6767, doi. 10.3390/molecules26226767
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- Article
Influence of the π–π interaction on the hydrogen bonding capacity of stacked DNA/RNA bases.
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- Nucleic Acids Research, 2005, v. 33, n. 6, p. 1779, doi. 10.1093/nar/gki317
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Establishment of a kinetic model for the intramolecular catalyzed hydrolysis of [<sup>18</sup>F]-benzylfluoride containing amino acid analogues by linking experimental and DFT studies.
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- International Journal of Chemical Kinetics, 2012, v. 44, n. 11, p. 705, doi. 10.1002/kin.20720
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Electronic activity in chelotropic and cycloaddition reactions.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 9, p. 2142, doi. 10.1002/qua.23192
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How Thioredoxin Dissociates Its Mixed Disulfide.
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- PLoS Computational Biology, 2009, v. 5, n. 8, p. 1, doi. 10.1371/journal.pcbi.1000461
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Conceptual Insights into DFT Spin‐State Energetics of Octahedral Transition‐Metal Complexes through a Density Difference Analysis.
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- Chemistry - A European Journal, 2018, v. 24, n. 20, p. 5281, doi. 10.1002/chem.201704657
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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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Do the Local Softness and Hardness Indicate the Softest and Hardest Regions of a Molecule?
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- Chemistry - A European Journal, 2008, v. 14, n. 28, p. 8652, doi. 10.1002/chem.200800570
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Understanding the Reactivity and Basicity of Zeolites: A Periodic DFT Study of the Disproportionation of N<sub>2</sub>O<sub>4</sub> on Alkali-Cation-Exchanged Zeolite Y.
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- Chemistry - A European Journal, 2008, v. 14, n. 17, p. 5168, doi. 10.1002/chem.200701799
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Can Electrophilicity Act as a Measure of the Redox Potential of First-Row Transition Metal Ions?
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- Chemistry - A European Journal, 2007, v. 13, n. 33, p. 9331, doi. 10.1002/chem.200700547
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Understanding the Woodward-Hoffmann Rules by Using Changes in Electron Density.
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- Chemistry - A European Journal, 2007, v. 13, n. 29, p. 8240, doi. 10.1002/chem.200700365
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A Conceptual DFT Approach for the Evaluation and Interpretation of Redox Potentials.
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- Chemistry - A European Journal, 2007, v. 13, n. 29, p. 8174, doi. 10.1002/chem.200601896
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Ring Currents as Probes of the Aromaticity of Inorganic Monocycles : P<sub>5</sub><sup>-</sup>, As<sub>5</sub><sup>-</sup>, S<sub>2</sub>N<sub>2</sub>, S<sub>3</sub>N<sub>3</sub><sup>-</sup>, S<sub>4</sub>N<sub>3</sub><sup>+</sup>, S<sub>4</sub>N<sub>4</sub><sup>2+</sup>, S<sub>5</sub>N<sub>5</sub><sup>+</sup>, S<sub>4</sub><sup>2+</sup> and Se<sub>4</sub><sup>2+</sup>
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- Chemistry - A European Journal, 2004, v. 10, n. 4, p. 940, doi. 10.1002/chem.200305291
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Magnetic Properties and Aromaticity of o-, m-, and p-Benzyne.
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- Chemistry - A European Journal, 2002, v. 8, n. 15, p. 3402, doi. 10.1002/1521-3765(20020802)8:15<3402::AID-CHEM3402>3.0.CO;2-6
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Designing Stable Radicals with Highly Electrophilic or Nucleophilic Character: Thiadiazinyl as a Case Study.
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- European Journal of Organic Chemistry, 2015, v. 2015, n. 3, p. 506, doi. 10.1002/ejoc.201403198
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Revealing the Origins of Electrophilic Reactivity and Regioselectivity of Linear Acenes Using Interaction Energy Decomposition Potentials.
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- European Journal of Organic Chemistry, 2013, v. 2013, n. 15, p. 2994, doi. 10.1002/ejoc.201201755
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Regioselectivity in Electrophilic Aromatic Substitution: Insights from Interaction Energy Decomposition Potentials.
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- European Journal of Organic Chemistry, 2011, v. 2011, n. 16, p. 2958, doi. 10.1002/ejoc.201001318
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Cover Feature: Conceptual and Computational DFT‐based In Silico Fragmentation Method for the Identification of Metabolite Mass Spectra (Chemistry ‐ Methods 2/2021).
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- Chemistry - Methods, 2021, v. 1, n. 2, p. 86, doi. 10.1002/cmtd.202100006
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Conceptual and Computational DFT‐based In Silico Fragmentation Method for the Identification of Metabolite Mass Spectra.
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- Chemistry - Methods, 2021, v. 1, n. 2, p. 101, doi. 10.1002/cmtd.202000047
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The hardness kernel as the basis for global and local reactivity indices.
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- Journal of Computational Chemistry, 2008, v. 29, n. 7, p. 1064, doi. 10.1002/jcc.20866
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On the quality of the hardness kernel and the Fukui function to evaluate the global hardness.
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- Journal of Computational Chemistry, 2007, v. 28, n. 2, p. 574, doi. 10.1002/jcc.20535
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Mechanochemically Triggered Topology Changes in Expanded Porphyrins.
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- Chemistry - A European Journal, 2021, v. 27, n. 10, p. 3397, doi. 10.1002/chem.202003869
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Cover Feature: Alkaline Earth Metals Activate N<sub>2</sub> and CO in Cubic Complexes Just Like Transition Metals: A Conceptual Density Functional Theory and Energy Decomposition Analysis Study (Chem. Eur. J. 56/2020).
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- Chemistry - A European Journal, 2020, v. 26, n. 56, p. 12687, doi. 10.1002/chem.202003969
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- Article
Alkaline Earth Metals Activate N<sub>2</sub> and CO in Cubic Complexes Just Like Transition Metals: A Conceptual Density Functional Theory and Energy Decomposition Analysis Study.
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- Chemistry - A European Journal, 2020, v. 26, n. 56, p. 12785, doi. 10.1002/chem.202001585
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The linear response function as a descriptor of non-covalent interactions: hydrogen and halogen bonds.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 1, p. 1, doi. 10.1007/s00214-023-03075-9
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Conceptual density functional theory: status, prospects, issues.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 2, p. 1, doi. 10.1007/s00214-020-2546-7
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- Article