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Excitonically Coupled Oligomers and Dendrimers for Two-Photon Absorption.
- Published in:
- Advances in Polymer Science, 2008, p. 149, doi. 10.1007/12_2008_158
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- Publication type:
- Article
Titelbild: Velocity of a Molecule Evaporated from a Water Nanodroplet: Maxwell–Boltzmann Statistics versus Non‐Ergodic Events (Angew. Chem. 49/2015)
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- Angewandte Chemie, 2015, v. 127, n. 49, p. 14795, doi. 10.1002/ange.201509527
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- Publication type:
- Article
Velocity of a Molecule Evaporated from a Water Nanodroplet: Maxwell-Boltzmann Statistics versus Non-Ergodic Events.
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- Angewandte Chemie, 2015, v. 127, n. 49, p. 14898, doi. 10.1002/ange.201505890
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- Publication type:
- Article
Synthesis, Characterisation, Hirshfeld Surface Analysis, Magnetic Susceptibility, DFT Calculations, pkCSM Profile, and Biological Activities of Novel Mono‐, Di‐, and Multinuclear Cobalt (II) Complexes.
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- European Journal of Inorganic Chemistry, 2024, v. 27, n. 16, p. 1, doi. 10.1002/ejic.202400033
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- Article
Polarisation of Electron Density and Electronic Effects: Revisiting the Carbon–Halogen Bonds.
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- Molecules, 2021, v. 26, n. 20, p. 6218, doi. 10.3390/molecules26206218
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- Article
Is hyper-hardness more chemically relevant than expected?
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- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2893, doi. 10.1007/s00894-013-1778-z
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- Article
Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns.
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- Journal of Computational Chemistry, 2024, v. 45, n. 20, p. 1716, doi. 10.1002/jcc.27363
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- Article
Predicting the activity of methoxyphenol derivatives antioxidants: II—Importance of the nature of the solvent on the mechanism, a DFT study.
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- Journal of Computational Chemistry, 2024, v. 45, n. 12, p. 886, doi. 10.1002/jcc.27284
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- Publication type:
- Article
Understanding the mechanism and regio‐ and stereo selectivity of [3 + 2] cycloaddition reactions between substituted azomethine ylide and 3,3,3‐trifluoro‐1‐nitroprop‐1‐ene, within the molecular electron density theory
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- Journal of Computational Chemistry, 2023, v. 44, n. 12, p. 1208, doi. 10.1002/jcc.27080
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- Article
Insight into the Varying Reactivity of Different Catalysts for CO 2 Cycloaddition into Styrene Oxide: An Experimental and DFT Study.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 3, p. 2123, doi. 10.3390/ijms24032123
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- Article
Unexpected Structure of a Helical N<sub>4</sub>‐Schiff‐Base Zn(II) Complex and Its Demetallation: Experimental and Theoretical Studies.
- Published in:
- ChemPhysChem, 2018, v. 19, n. 21, p. 2938, doi. 10.1002/cphc.201800514
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- Article
Dedication: Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday.
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- 2022
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- Publication type:
- Editorial
Energetic Properties of Rocket Propellants Evaluated through the Computational Determination of Heats of Formation of Nitrogen-Rich Compounds.
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- Chemistry - An Asian Journal, 2016, v. 11, n. 5, p. 730, doi. 10.1002/asia.201501204
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- Article
Cover Picture: Velocity of a Molecule Evaporated from a Water Nanodroplet: Maxwell–Boltzmann Statistics versus Non‐Ergodic Events (Angew. Chem. Int. Ed. 49/2015)
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- Angewandte Chemie International Edition, 2015, v. 54, n. 49, p. 14587, doi. 10.1002/anie.201509527
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- Publication type:
- Article
Velocity of a Molecule Evaporated from a Water Nanodroplet: Maxwell-Boltzmann Statistics versus Non-Ergodic Events.
- Published in:
- Angewandte Chemie International Edition, 2015, v. 54, n. 49, p. 14685, doi. 10.1002/anie.201505890
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- Publication type:
- Article
Does the gradient‐regulated connection improve the description of correlated metal bond properties?
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- International Journal of Quantum Chemistry, 2019, v. 119, n. 6, p. N.PAG, doi. 10.1002/qua.25831
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- Publication type:
- Article
Theoretical study of the polymerization of p- tert-butyl-anisol.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 9, p. 2154, doi. 10.1002/qua.23162
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- Publication type:
- Article
Preface.
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- International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2101, doi. 10.1002/qua.22799
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- Publication type:
- Article
Synthesis and Thermal Behavior of Heteroleptic γ‐Substituted Acetylacetonate‐Alkoxides of Titanium.
- Published in:
- European Journal of Inorganic Chemistry, 2021, v. 2021, n. 20, p. 1976, doi. 10.1002/ejic.202100209
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- Publication type:
- Article
Understanding the intermolecular Diels–Alder cycloaddition promotion: Activation strain model/energy decomposition analysis model and conceptual density functional theory viewpoints.
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- Journal of Computational Chemistry, 2021, v. 42, n. 19, p. 1364, doi. 10.1002/jcc.26548
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- Publication type:
- Article
A computational investigation of the selectivity and mechanism of the Lewis acid catalyzed oxa‐Diels–Alder cycloaddition of substituted diene with benzaldehyde.
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- Journal of Computational Chemistry, 2021, v. 42, n. 18, p. 1296, doi. 10.1002/jcc.26547
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- Publication type:
- Article
Nine questions on energy decomposition analysis.
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- Journal of Computational Chemistry, 2019, v. 40, n. 26, p. 2248, doi. 10.1002/jcc.26003
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- Publication type:
- Article
Coordination chemistry of Zn<sup>2+</sup> with Sal(ph)en ligands: Tetrahedral coordination or penta‐coordination? a DFT analysis.
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- Journal of Computational Chemistry, 2019, v. 40, n. 5, p. 717, doi. 10.1002/jcc.25755
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- Publication type:
- Article
Structural effects in octahedral carbonyl complexes: an atoms-in-molecules study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 7, p. 1, doi. 10.1007/s00214-017-2116-9
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- Publication type:
- Article
Theoretical investigation on two different mechanisms of fulleropyrrolidine formation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 12, p. 1, doi. 10.1007/s00214-016-2018-2
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- Publication type:
- Article
Insights into the chemical meanings of the reaction electronic flux.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 11, p. 1, doi. 10.1007/s00214-015-1730-7
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- Publication type:
- Article
Allylation of active methylene compounds with cyclic Baylis–Hillman alcohols: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 8, p. 1, doi. 10.1007/s00214-015-1694-7
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- Publication type:
- Article
Assessing the performances of some recently proposed density functionals for the description of organometallic structures.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 12, p. 1, doi. 10.1007/s00214-013-1401-5
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- Publication type:
- Article
Generalized gradient exchange functionals based on the gradient-regulated connection: a new member of the TCA family.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 3, p. 1, doi. 10.1007/s00214-012-1184-0
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- Article
Quantitative derivation of the bijective link between molecular data and UV–visible absorption spectra for diluted molecules: guidelines for non specialists.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 363, doi. 10.1007/s00214-008-0411-1
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- Article
Triazene proton affinities: A comparison between density functional, Hartree-Fock, and post-Hartree-Fock methods.
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- Journal of Computational Chemistry, 1994, v. 15, n. 8, p. 875, doi. 10.1002/jcc.540150809
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- Publication type:
- Article
Ferromagnetic Coupling in a Mixed-Valence Hexavanadate Core: Quantum-Chemical Forecast.
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- European Journal of Inorganic Chemistry, 2007, v. 2007, n. 27, p. 4317
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- Publication type:
- Article
DFT and Docking Calculations of the Structural, Electronic, Biological and Conductivity Properties of the Synthetic Complex [Cu(hfac)<sub>2</sub>(L)<sub>2</sub>][PF<sub>6</sub>]<sub>2</sub>.
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- ChemistrySelect, 2024, v. 9, n. 1, p. 1, doi. 10.1002/slct.202304155
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- Article
Structural, Electronic, Thermodynamic, Optical and Nonlinear Optical Properties of Curcumin Complexes with Transition Metals: DFT and TD‐DFT Study.
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- ChemistrySelect, 2022, v. 7, n. 14, p. 1, doi. 10.1002/slct.202104442
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- Publication type:
- Article
Numerical evaluation of the internal orbitally resolved chemical hardness tensor in density functional theory.
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- International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 551, doi. 10.1002/(SICI)1097-461X(1997)61:3<551::AID-QUA24>3.0.CO;2-A
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- Publication type:
- Article
Band structure of solids from clusters SCF potentials.
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- International Journal of Quantum Chemistry, 1995, v. 53, n. 1, p. 83, doi. 10.1002/qua.560530112
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- Publication type:
- Article
Quasi-Relativistic MS-Xα approach to the electronic structures of protactinium halide ions of [PaX<sub>8</sub>]<sup>4−</sup> type.
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- International Journal of Quantum Chemistry, 1992, v. 41, n. 3, p. 421, doi. 10.1002/qua.560410305
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- Article
Eigenvalue search by diagonalization in the scattered wave method.
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- International Journal of Quantum Chemistry, 1989, v. 35, n. 4, p. 577, doi. 10.1002/qua.560350410
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- Publication type:
- Article
Proton Migration in Clusters Consisting of Protonated Pyridine Solvated by Water Molecules.
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- ChemPhysChem, 2015, v. 16, n. 15, p. 3151, doi. 10.1002/cphc.201500465
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- Publication type:
- Article
Discrimination of σ-Bond Metathesis Pathways in H/D Exchange Reactions on [(SiO)<sub>3</sub>ZrH]: A Density Functional Theory Study.
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- ChemPhysChem, 2003, v. 4, n. 6, p. 608, doi. 10.1002/cphc.200200495
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- Publication type:
- Article
DFT study of the condensation products of 2-chloro-3-formylquinolines with o-aminophenol, o-aminothiophenol and o-phenylenediamine.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 11, p. 1, doi. 10.1007/s00214-023-03052-2
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- Publication type:
- Article
Finishing (off) the Klopman–Salem model: the importance of density polarization energy.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03040-6
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- Publication type:
- Article
Degradation by hydrolysis of three triphenylmethane dyes: DFT and TD-DFT study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 1, p. 1, doi. 10.1007/s00214-022-02950-1
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- Publication type:
- Article
Relaxation of Kohn–Sham orbitals of organometallic complexes during the approach of a nucleophilic reactant (or an electron approach): the case of [sal(ph)en]2 Zn complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 1, p. 1, doi. 10.1007/s00214-019-2511-5
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- Publication type:
- Article
DFT study of the stereo-selectivity of oxygenated heterocycles from 10 to 12 links.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 811, doi. 10.1139/cjc-2012-0521
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- Article
Revisiting nucleophilicity: an index for chemical reactivity from a CDFT approach.
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- Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06020-0
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- Publication type:
- Article
Combined QTAIM and ETS-NOCV investigation of the interactions in Cl<sub>n</sub>M[PhB(N<sup>t</sup>Bu)<sub>2</sub>] complexes with M = Si & Ge (n = 0), As & Sb (n = 1), Te & Po (n = 2).
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3852-z
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- Publication type:
- Article