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Comment on: 'On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions' by H. Jacobsen and L. Cavallo.
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- ChemPhysChem, 2012, v. 13, n. 6, p. 1407, doi. 10.1002/cphc.201200094
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Editorial: Recent Progress in Theoretical and Computational Chemistry.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3043, doi. 10.1002/cphc.201100862
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Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3421, doi. 10.1002/cphc.201100826
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System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3414, doi. 10.1002/cphc.201100521
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On the Importance of the Dispersion Energy for the Thermodynamic Stability of Molecules.
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- ChemPhysChem, 2011, v. 12, n. 7, p. 1258, doi. 10.1002/cphc.201100127
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Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data.
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- ChemPhysChem, 2009, v. 10, n. 1, p. 282, doi. 10.1002/cphc.200800718
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- Article
Quantum Chemical Investigation of Exciton Coupling: Super-Molecular Calculations of a Merocyanine Dimer Aggregate.
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- ChemPhysChem, 2008, v. 9, n. 17, p. 2467, doi. 10.1002/cphc.200800578
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- Article
Van der Waals Interactions in Aromatic Systems: Structure and Energetics of Dimers and Trimers of Pyridine.
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- ChemPhysChem, 2005, v. 6, n. 8, p. 1554, doi. 10.1002/cphc.200500100
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- Article
Substantial Errors from Time-Dependent Density Functional Theory for the Calculation of Excited States of Large π Systems.
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- ChemPhysChem, 2003, v. 4, n. 3, p. 292, doi. 10.1002/cphc.200390047
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Structural Isomers of C<sub>20</sub> Revisited: The Cage and Bowl Are Almost Isoenergetic.
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- ChemPhysChem, 2002, v. 3, n. 2, p. 207, doi. 10.1002/1439-7641(20020215)3:2<207::AID-CPHC207>3.0.CO;2-#
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Cover Feature: Fluorination/Dearomatization of C<sub>6</sub>F<sub>5</sub> Groups: An FLP Route to an Electrophilic Borane and Non‐Coordinating Anions (Chem. Eur. J. 43/2024).
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- Chemistry - A European Journal, 2024, v. 30, n. 43, p. 1, doi. 10.1002/chem.202402505
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- Article
Fluorination/Dearomatization of C<sub>6</sub>F<sub>5</sub> Groups: An FLP Route to an Electrophilic Borane and Non‐Coordinating Anions.
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- Chemistry - A European Journal, 2024, v. 30, n. 43, p. 1, doi. 10.1002/chem.202401776
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- Article
Reactivity of Frustrated Lewis Pair: Carbocation versus Radical Intermediates.
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- Chemistry - A European Journal, 2024, v. 30, n. 11, p. 1, doi. 10.1002/chem.202303901
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- Article
Modular Bicyclophane‐Based Molecular Platforms.
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- Chemistry - A European Journal, 2023, v. 29, n. 70, p. 1, doi. 10.1002/chem.202302662
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P<sup>I</sup> and P<sup>III</sup> Ions Supported by BZIMPY Ligands.
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- Chemistry - A European Journal, 2023, v. 29, n. 70, p. 1, doi. 10.1002/chem.202302558
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- Article
Photoredox Catalyzed Single C−F Bond Activation of Trifluoromethyl Ketones: A Solvent Controlled Divergent Access of gem‐Difluoromethylene Containing Scaffolds.
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- Chemistry - A European Journal, 2023, v. 29, n. 12, p. 1, doi. 10.1002/chem.202203428
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- Article
Multifunctional Organocatalysts ‐ Singly‐Linked and Macrocyclic Bisphosphoric Acids for Asymmetric Phase‐Transfer and Brønsted‐Acid Catalysis.
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- Chemistry - A European Journal, 2023, v. 29, n. 2, p. 1, doi. 10.1002/chem.202202953
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Calcium Hydride Cation Dimer Catalyzed Hydrogenation of Unactivated 1‐Alkenes and H<sub>2</sub> Isotope Exchange: Competitive Ca−H−Ca Bridges and Terminal Ca−H Bonds.
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- Chemistry - A European Journal, 2023, v. 29, n. 1, p. 1, doi. 10.1002/chem.202202602
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High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge.
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- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 10, p. 1139, doi. 10.1007/s10822-018-0145-7
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mcGFN-FF: an accurate force field for optimization and energetic screening of molecular crystals.
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- Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2024, v. 79, n. 4, p. 191, doi. 10.1515/znb-2023-0088
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Synthesis and Preferred Conformations of All Regio- and Diastereoisomeric Methyl 2,3-Fluorohydroxyalkanoates.
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- European Journal of Organic Chemistry, 2011, v. 2011, n. 2, p. 355, doi. 10.1002/ejoc.201001224
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- Article
Rearrangement of Electron-Rich N-Allyldibenzotetraazafulvalenes –An Experimental and Theoretical Study.
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- European Journal of Organic Chemistry, 2006, v. 2006, n. 14, p. 3116, doi. 10.1002/ejoc.200600087
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- Article
Oxidation Under Reductive Conditions: From Benzylic Ethers to Acetals with Perfect Atom‐Economy by Titanocene(III) Catalysis.
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- Angewandte Chemie International Edition, 2021, v. 60, n. 10, p. 5482, doi. 10.1002/anie.202013561
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Building up Strain in One Step: Synthesis of an Edge‐Fused Double Silacyclobutene from an Extensively Trichlorosilylated Butadiene Dianion.
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- Angewandte Chemie International Edition, 2020, v. 59, n. 37, p. 16181, doi. 10.1002/anie.202006463
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Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems.
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- Angewandte Chemie International Edition, 2020, v. 59, n. 36, p. 15665, doi. 10.1002/anie.202004239
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Back Cover: Heterobifunctional Rotaxanes for Asymmetric Catalysis (Angew. Chem. Int. Ed. 13/2020).
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- Angewandte Chemie International Edition, 2020, v. 59, n. 13, p. 5408, doi. 10.1002/anie.202001420
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Heterobifunctional Rotaxanes for Asymmetric Catalysis.
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- Angewandte Chemie International Edition, 2020, v. 59, n. 13, p. 5102, doi. 10.1002/anie.201913781
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Catalytic Difunctionalization of Unactivated Alkenes with Unreactive Hexamethyldisilane through Regeneration of Silylium Ions.
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- Angewandte Chemie International Edition, 2019, v. 58, n. 48, p. 17307, doi. 10.1002/anie.201911282
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Structure Optimisation of Large Transition‐Metal Complexes with Extended Tight‐Binding Methods.
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- Angewandte Chemie International Edition, 2019, v. 58, n. 32, p. 11078, doi. 10.1002/anie.201904021
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The Chiral Trimer and a Metastable Chiral Dimer of Achiral Hexafluoroisopropanol: A Multi‐Messenger Study.
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- Angewandte Chemie International Edition, 2019, v. 58, n. 15, p. 5080, doi. 10.1002/anie.201813881
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- Article
Aggregation Behavior of a Six‐Membered Cyclic Frustrated Phosphane/Borane Lewis Pair: Formation of a Supramolecular Cyclooctameric Macrocyclic Ring System.
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- Angewandte Chemie International Edition, 2019, v. 58, n. 3, p. 882, doi. 10.1002/anie.201811873
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Electrophilic Phosphonium Cation‐Mediated Phosphane Oxide Reduction Using Oxalyl Chloride and Hydrogen.
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- Angewandte Chemie International Edition, 2018, v. 57, n. 46, p. 15253, doi. 10.1002/anie.201809275
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Synthesis of 1,3‐Amino Alcohols by Hydroxy‐Directed Aziridination and Aziridine Hydrosilylation.
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- Angewandte Chemie International Edition, 2018, v. 57, n. 41, p. 13528, doi. 10.1002/anie.201808034
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- Article
Electrophilic Formylation of Arenes by Silylium Ion Mediated Activation of Carbon Monoxide.
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- Angewandte Chemie International Edition, 2018, v. 57, n. 27, p. 8301, doi. 10.1002/anie.201803181
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Computational Chemistry: The Fate of Current Methods and Future Challenges.
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- Angewandte Chemie International Edition, 2018, v. 57, n. 16, p. 4170, doi. 10.1002/anie.201709943
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- Article
1,1-Hydroboration and a Borane Adduct of Diphenyldiazomethane: A Potential Prelude to FLP-N<sub>2</sub> Chemistry.
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- Angewandte Chemie International Edition, 2017, v. 56, n. 52, p. 16588, doi. 10.1002/anie.201710337
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Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra.
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- Angewandte Chemie International Edition, 2017, v. 56, n. 46, p. 14763, doi. 10.1002/anie.201708266
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- Article
Titanocene-Catalyzed Radical Opening of N-Acylated Aziridines.
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- Angewandte Chemie International Edition, 2017, v. 56, n. 41, p. 12654, doi. 10.1002/anie.201707673
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- Article
Functional Mechanically Interlocked Molecules: Asymmetric Organocatalysis with a Catenated Bifunctional Brønsted Acid.
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- Angewandte Chemie International Edition, 2017, v. 56, n. 38, p. 11456, doi. 10.1002/anie.201704647
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Back Cover: Functional Mechanically Interlocked Molecules: Asymmetric Organocatalysis with a Catenated Bifunctional Brønsted Acid (Angew. Chem. Int. Ed. 38/2017).
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- Angewandte Chemie International Edition, 2017, v. 56, n. 38, p. 11654, doi. 10.1002/anie.201707711
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- Article
Full Selectivity Control in Cobalt(III)-Catalyzed C−H Alkylations by Switching of the C−H Activation Mechanism.
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- Angewandte Chemie International Edition, 2017, v. 56, n. 35, p. 10378, doi. 10.1002/anie.201704196
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- Article
S<sub>N</sub>2 Reactions at Tertiary Carbon Centers in Epoxides.
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- Angewandte Chemie International Edition, 2017, v. 56, n. 33, p. 9719, doi. 10.1002/anie.201702882
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- Article
Frontispiece: An Octanuclear Metallosupramolecular Cage Designed To Exhibit Spin-Crossover Behavior.
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- Angewandte Chemie International Edition, 2017, v. 56, n. 18, p. n/a, doi. 10.1002/anie.201781861
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An Octanuclear Metallosupramolecular Cage Designed To Exhibit Spin-Crossover Behavior.
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- Angewandte Chemie International Edition, 2017, v. 56, n. 18, p. 4930, doi. 10.1002/anie.201700832
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- Article
Strong Evidence of a Phosphanoxyl Complex: Formation, Bonding, and Reactivity of Ligated Phosphorus Analogues of Nitroxides.
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- Angewandte Chemie International Edition, 2016, v. 55, n. 46, p. 14439, doi. 10.1002/anie.201608169
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- Article
A Frustrated and Confused Lewis Pair.
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- Angewandte Chemie International Edition, 2016, v. 55, n. 46, p. 14335, doi. 10.1002/anie.201608968
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Frustrated Lewis Pair Catalyzed Dehydrogenative Oxidation of Indolines and Other Heterocycles.
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- Angewandte Chemie International Edition, 2016, v. 55, n. 40, p. 12219, doi. 10.1002/anie.201606426
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- Article
Coupling of Carbon Monoxide with Nitrogen Monoxide at a Frustrated Lewis Pair Template.
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- Angewandte Chemie International Edition, 2016, v. 55, n. 32, p. 9216, doi. 10.1002/anie.201603760
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- Article
Highly Active Titanocene Catalysts for Epoxide Hydrosilylation: Synthesis, Theory, Kinetics, EPR Spectroscopy.
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- Angewandte Chemie International Edition, 2016, v. 55, n. 27, p. 7671, doi. 10.1002/anie.201601242
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Frustrated Lewis Pair-Catalyzed Cycloisomerization of 1,5-Enynes via a 5- endo-dig Cyclization/Protodeborylation Sequence.
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- Angewandte Chemie International Edition, 2016, v. 55, n. 13, p. 4336, doi. 10.1002/anie.201511921
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- Article