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Wasserstoffbrücken‐Netzwerke: molekulare Erkennung zyklischer Alkohole in enantiomerenreinen alleno‐acetylenischen Käfigrezeptoren.
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- Angewandte Chemie, 2018, v. 130, n. 50, p. 16534, doi. 10.1002/ange.201810562
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- Article
Kooperative Licht-aktivierte Iod- und Photoredox-Katalyse zur Aminierung von C.
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- Angewandte Chemie, 2017, v. 129, n. 27, p. 8117, doi. 10.1002/ange.201703611
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- Article
Hydrogen‐Bonded Networks: Molecular Recognition of Cyclic Alcohols in Enantiopure Alleno‐Acetylenic Cage Receptors.
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- Angewandte Chemie International Edition, 2018, v. 57, n. 50, p. 16296, doi. 10.1002/anie.201810562
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- Article
Cooperative Light-Activated Iodine and Photoredox Catalysis for the Amination of C.
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- Angewandte Chemie International Edition, 2017, v. 56, n. 27, p. 8004, doi. 10.1002/anie.201703611
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- Article
Nitrous Oxide as a Hydrogen Acceptor for the Dehydrogenative Coupling of Alcohols.
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- Angewandte Chemie International Edition, 2016, v. 55, n. 5, p. 1854, doi. 10.1002/anie.201509288
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- Article
The systems-theoretical view of chemical concepts.
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- Foundations of Chemistry, 2003, v. 5, n. 2, p. 147, doi. 10.1023/A:1023672816861
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- Article
A Systems Theory for Chemistry.
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- Foundations of Chemistry, 2003, v. 5, n. 1, p. 23, doi. 10.1023/A:1021995611796
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- Article
Investigation of the low-spin to high-spin transition in a novel [Fe(pmea)(NCS).
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- Journal of Raman Spectroscopy, 2006, v. 37, n. 1-3, p. 108, doi. 10.1002/jrs.1437
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- Article
Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 6, doi. 10.1007/s11244-021-01543-9
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- Article
Multiconfigurational Effects in Theoretical Resonance Raman Spectra.
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- ChemPhysChem, 2017, v. 18, n. 4, p. 384, doi. 10.1002/cphc.201601072
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- Article
Interactive Chemical Reactivity Exploration.
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- ChemPhysChem, 2014, v. 15, n. 15, p. 3301, doi. 10.1002/cphc.201402342
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- Article
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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- Article
Generation of Potential Energy Surfaces in High Dimensions and Their Haptic Exploration.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3204, doi. 10.1002/cphc.201100539
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- Article
Identifying Protein β-Turns with Vibrational Raman Optical Activity.
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- ChemPhysChem, 2011, v. 12, n. 6, p. 1165, doi. 10.1002/cphc.201001061
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- Article
Prediction of Raman Optical Activity Spectra of Chiral 3-Acetylcamphorato-Cobalt Complexes.
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- ChemPhysChem, 2010, v. 11, n. 9, p. 1876, doi. 10.1002/cphc.201000121
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- Article
Intensity-Carrying Modes in Raman and Raman Optical Activity Spectroscopy.
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- ChemPhysChem, 2009, v. 10, n. 12, p. 2049, doi. 10.1002/cphc.200900255
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- Article
Calculated Raman Optical Activity Signatures of Tryptophan Side Chains.
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- ChemPhysChem, 2008, v. 9, n. 15, p. 2177, doi. 10.1002/cphc.200800448
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- Article
Can Raman Optical Activity Separate Axial from Local Chirality? A Theoretical Study of Helical Deca-Alanine.
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- ChemPhysChem, 2006, v. 7, n. 10, p. 2189, doi. 10.1002/cphc.200600391
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- Article
Reviews in Computational Chemistry. Volume 20. Edited by Kenny B. Lipkowitz, Raima Larter and Tom R. Cundari.
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- ChemPhysChem, 2005, v. 6, n. 7, p. 1420, doi. 10.1002/cphc.200500067
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- Article
Nitrous Oxide as a Hydrogen Acceptor for the Dehydrogenative Coupling of Alcohols.
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- Angewandte Chemie, 2016, v. 128, n. 5, p. 1886, doi. 10.1002/ange.201509288
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- Article
Ion Dynamics in Confined Spaces: Sodium Ion Mobility in Icosahedral Container Molecules.
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- Angewandte Chemie, 2010, v. 122, n. 41, p. 7627, doi. 10.1002/ange.201003441
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- Article
Mössbauer spectroscopy for heavy elements: a relativistic benchmark study of mercury.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 631, doi. 10.1007/s00214-011-0911-2
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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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- Article
Douglas–Kroll–Hess Theory: a relativistic electrons-only theory for chemistry.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 241, doi. 10.1007/s00214-005-0003-2
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- Article
Analysis of spin states, spin barriers, and trans-effects involved in the coordination and stabilization of dinitrogen by biomimetic iron complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 76, doi. 10.1007/s00214-005-0646-z
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- Article
Rigorous Conformational Analysis of Pyrrolidine Enamines with Relevance to Organocatalysis.
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- Helvetica Chimica Acta, 2017, v. 100, n. 10, p. n/a, doi. 10.1002/hlca.201700182
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- Article
Universal QM/MM approaches for general nanoscale applications.
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- WIREs: Computational Molecular Science, 2023, v. 13, n. 4, p. 1, doi. 10.1002/wcms.1656
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- Article
Quantum Chemical Spin Densities for Radical Cations of Photosynthetic Pigment Models.
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- Photochemistry & Photobiology, 2017, v. 93, n. 3, p. 815, doi. 10.1111/php.12757
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- Article
How Small Amounts of Impurities Are Sufficient to Catalyze the Interconversion of Carbonyl Compounds and Iminium Ions, or Is There a Metathesis through 1,3-Oxazetidinium Ions? Experiments, Speculations, and Calculations.
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- Helvetica Chimica Acta, 2014, v. 97, n. 9, p. 1177, doi. 10.1002/hlca.201400221
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- Article
Stoichiometric Reactions of Enamines Derived from Diphenylprolinol Silyl Ethers with Nitro Olefins and Lessons for the Corresponding Organocatalytic Conversions - a Survey.
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- Helvetica Chimica Acta, 2013, v. 96, n. 5, p. 799, doi. 10.1002/hlca.201300079
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- Article
Quantum Computing for Molecular Biology**.
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- ChemBioChem, 2023, v. 24, n. 13, p. 1, doi. 10.1002/cbic.202300120
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- Article
Ultra‐fast spectroscopy for high‐throughput and interactive quantum chemistry.
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- International Journal of Quantum Chemistry, 2022, v. 122, n. 19, p. 1, doi. 10.1002/qua.26966
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Special issue on quantum information in chemistry.
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- 2015
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- Editorial
Systematic dependence of transition-metal coordination energies on density-functional parametrizations.
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- International Journal of Quantum Chemistry, 2015, v. 115, n. 2, p. 90, doi. 10.1002/qua.24800
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Inverse quantum chemistry: Concepts and strategies for rational compound design.
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- International Journal of Quantum Chemistry, 2014, v. 114, n. 13, p. 823, doi. 10.1002/qua.24687
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- Article
Gradient-driven molecule construction: An inverse approach applied to the design of small-molecule fixating catalysts.
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- International Journal of Quantum Chemistry, 2014, v. 114, n. 13, p. 838, doi. 10.1002/qua.24686
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Real-time quantum chemistry.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 1, p. 8, doi. 10.1002/qua.24336
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- Article
Spin in density-functional theory.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 23, p. 3661, doi. 10.1002/qua.24309
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- Article
Effect of Chelate Ring Size in Iron(II) Isothiocyanato Complexes with Tetradentate Tripyridyl-alkylamine Ligands on Spin Crossover Properties.
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- Zeitschrift für Anorganische und Allgemeine Chemie, 2016, v. 642, n. 1, p. 85, doi. 10.1002/zaac.201500684
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- Article
Redox‐Active Chiroptical Switching in Mono‐ and Bis‐Iron Ethynylcarbo[6]helicenes Studied by Electronic and Vibrational Circular Dichroism and Resonance Raman Optical Activity.
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- Chemistry - A European Journal, 2018, v. 24, n. 56, p. 15067, doi. 10.1002/chem.201803069
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- Article
Embodied preparation for learning basic quantum chemistry: A mixed‐method study.
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- Journal of Computer Assisted Learning, 2024, v. 40, n. 2, p. 715, doi. 10.1111/jcal.12909
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- Article
Automated preparation of nanoscopic structures: Graph‐based sequence analysis, mismatch detection, and pH‐consistent protonation with uncertainty estimates.
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- Journal of Computational Chemistry, 2024, v. 45, n. 11, p. 761, doi. 10.1002/jcc.27276
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- Article
Understanding the Signatures of Secondary-Structure Elements in Proteins with Raman Optical Activity Spectroscopy.
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- Chemistry - A European Journal, 2009, v. 15, n. 48, p. 13491, doi. 10.1002/chem.200901840
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- Article
A Stable Six-Coordinate Intermediate in Ammonia-Dinitrogen Exchange at Schrock's Molybdenum Catalyst.
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- Chemistry - A European Journal, 2009, v. 15, n. 20, p. 5073, doi. 10.1002/chem.200802438
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- Article
Organofluorosilanes as Model Compounds for <sup>18</sup>F-Labeled Silicon-Based PET Tracers and their Hydrolytic Stability: Experimental Data and Theoretical Calculations (PET=Positron Emission Tomography).
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- Chemistry - A European Journal, 2009, v. 15, n. 15, p. 3736, doi. 10.1002/chem.200802437
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- Article
The Electronic Structure of the Tris(ethylene) Complexes [M(C<sub>2</sub>H<sub>4</sub>)<sub>3</sub>] (M=Ni, Pd, and Pt): A Combined Experimental and Theoretical Study.
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- Chemistry - A European Journal, 2007, v. 13, n. 36, p. 10078, doi. 10.1002/chem.200700885
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- Article
Heavy Grignard Reagents: Challenges and Possibilities of Aryl Alkaline Earth Metal Compounds.
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- Chemistry - A European Journal, 2007, v. 13, n. 22, p. 6292, doi. 10.1002/chem.200700558
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- Article
Nitrogen Fixation under Mild Ambient Conditions: Part I—The Initial Dissociation/Association Step at Molybdenum Triamidoamine Complexes.
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- Chemistry - A European Journal, 2005, v. 11, n. 24, p. 7448, doi. 10.1002/chem.200500935
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- Article
The 'Invisible' <sup>13</sup>C NMR Chemical Shift of the Central Carbon Atom in [(Ph<sub>3</sub>PAu)<sub>6</sub>C]<sup>2+</sup>: A Theoretical Investigation.
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- Chemistry - A European Journal, 2005, v. 11, n. 5, p. 1677, doi. 10.1002/chem.200400317
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- Article
Car–Parrinello Molecular Dynamics Study of the Initial Dinitrogen Reduction Step in Sellmann-Type Nitrogenase Model Complexes.
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- Chemistry - A European Journal, 2005, v. 11, n. 2, p. 574, doi. 10.1002/chem.200400709
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- Article