Found: 102
Select item for more details and to access through your institution.
Wasserstoffbrücken‐Netzwerke: molekulare Erkennung zyklischer Alkohole in enantiomerenreinen alleno‐acetylenischen Käfigrezeptoren.
- Published in:
- Angewandte Chemie, 2018, v. 130, n. 50, p. 16534, doi. 10.1002/ange.201810562
- By:
- Publication type:
- Article
Kooperative Licht-aktivierte Iod- und Photoredox-Katalyse zur Aminierung von C.
- Published in:
- Angewandte Chemie, 2017, v. 129, n. 27, p. 8117, doi. 10.1002/ange.201703611
- By:
- Publication type:
- Article
Nitrous Oxide as a Hydrogen Acceptor for the Dehydrogenative Coupling of Alcohols.
- Published in:
- Angewandte Chemie, 2016, v. 128, n. 5, p. 1886, doi. 10.1002/ange.201509288
- By:
- Publication type:
- Article
Structure-Property Relationships of Fe<sub>4</sub>S<sub>4</sub> Clusters.
- Published in:
- ChemPlusChem, 2013, v. 78, n. 9, p. 1082, doi. 10.1002/cplu.201300186
- By:
- Publication type:
- Article
Embodied preparation for learning basic quantum chemistry: A mixed‐method study.
- Published in:
- Journal of Computer Assisted Learning, 2024, v. 40, n. 2, p. 715, doi. 10.1111/jcal.12909
- By:
- Publication type:
- Article
Ion Dynamics in Confined Spaces: Sodium Ion Mobility in Icosahedral Container Molecules.
- Published in:
- Angewandte Chemie International Edition, 2010, v. 49, n. 41, p. 7465, doi. 10.1002/anie.201003441
- By:
- Publication type:
- Article
Important for the Definition of Terminology in Computational Chemistry.
- Published in:
- Angewandte Chemie International Edition, 2008, v. 47, n. 38, p. 7171, doi. 10.1002/anie.200802506
- By:
- Publication type:
- Article
Facile Synthesis and Theoretical Conformation Analysis of a Triazine-Based Double-Decker Rotor Molecule with Three Anthracene Blades.
- Published in:
- Chemistry - A European Journal, 2014, v. 20, n. 23, p. 6934, doi. 10.1002/chem.201400364
- By:
- Publication type:
- Article
Local Spin Analysis and Chemical Bonding.
- Published in:
- Chemistry - A European Journal, 2013, v. 19, n. 45, p. 15267, doi. 10.1002/chem.201300945
- By:
- Publication type:
- Article
Understanding the Signatures of Secondary-Structure Elements in Proteins with Raman Optical Activity Spectroscopy.
- Published in:
- Chemistry - A European Journal, 2009, v. 15, n. 48, p. 13491, doi. 10.1002/chem.200901840
- By:
- Publication type:
- Article
A Stable Six-Coordinate Intermediate in Ammonia-Dinitrogen Exchange at Schrock's Molybdenum Catalyst.
- Published in:
- Chemistry - A European Journal, 2009, v. 15, n. 20, p. 5073, doi. 10.1002/chem.200802438
- By:
- Publication type:
- Article
The systems-theoretical view of chemical concepts.
- Published in:
- Foundations of Chemistry, 2003, v. 5, n. 2, p. 147, doi. 10.1023/A:1023672816861
- By:
- Publication type:
- Article
A Systems Theory for Chemistry.
- Published in:
- Foundations of Chemistry, 2003, v. 5, n. 1, p. 23, doi. 10.1023/A:1021995611796
- By:
- Publication type:
- Article
Concentration‐Flux‐Steered Mechanism Exploration with an Organocatalysis Application.
- Published in:
- Israel Journal of Chemistry, 2023, v. 63, n. 7/8, p. 1, doi. 10.1002/ijch.202200123
- By:
- Publication type:
- Article
Automated preparation of nanoscopic structures: Graph‐based sequence analysis, mismatch detection, and pH‐consistent protonation with uncertainty estimates.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 11, p. 761, doi. 10.1002/jcc.27276
- By:
- Publication type:
- Article
Multiconfigurational Effects in Theoretical Resonance Raman Spectra.
- Published in:
- ChemPhysChem, 2017, v. 18, n. 4, p. 384, doi. 10.1002/cphc.201601072
- By:
- Publication type:
- Article
Quantum Computing for Molecular Biology**.
- Published in:
- ChemBioChem, 2023, v. 24, n. 13, p. 1, doi. 10.1002/cbic.202300120
- By:
- Publication type:
- Article
Coordination and binding geometry of methyl-coenzyme M in the red1m state of methyl-coenzyme M reductase.
- Published in:
- Journal of Biological Inorganic Chemistry (JBIC), 2008, v. 13, n. 8, p. 1275, doi. 10.1007/s00775-008-0417-0
- By:
- Publication type:
- Article
A theoretical study of spin states in Ni-S<sub>4</sub> complexes and models of the [NiFe] hydrogenase active site.
- Published in:
- Journal of Biological Inorganic Chemistry (JBIC), 2004, v. 9, n. 7, p. 873, doi. 10.1007/s00775-004-0588-2
- By:
- Publication type:
- Article
Prospects of quantum computing for molecular sciences.
- Published in:
- Materials Theory, 2022, v. 6, n. 1, p. 1, doi. 10.1186/s41313-021-00039-z
- By:
- Publication type:
- Article
Cooperative Light-Activated Iodine and Photoredox Catalysis for the Amination of C.
- Published in:
- Angewandte Chemie International Edition, 2017, v. 56, n. 27, p. 8004, doi. 10.1002/anie.201703611
- By:
- Publication type:
- Article
Nitrous Oxide as a Hydrogen Acceptor for the Dehydrogenative Coupling of Alcohols.
- Published in:
- Angewandte Chemie International Edition, 2016, v. 55, n. 5, p. 1854, doi. 10.1002/anie.201509288
- By:
- Publication type:
- Article
Quantum Chemical Spin Densities for Radical Cations of Photosynthetic Pigment Models.
- Published in:
- Photochemistry & Photobiology, 2017, v. 93, n. 3, p. 815, doi. 10.1111/php.12757
- By:
- Publication type:
- Article
The Apparently Unreactive Substrate Facilitates the Electron Transfer for Dioxygen Activation in Rieske Dioxygenases.
- Published in:
- Chemistry - A European Journal, 2022, v. 28, n. 16, p. 1, doi. 10.1002/chem.202103937
- By:
- Publication type:
- Article
Spektroskopischer und theoretischer Nachweis eines beständigen End-on-KupfersuperoxokomplexesDie Autoren danken der Deutschen Forschungsgemeinschaft für finanzielle Unterstützung (Schwerpunktprogramm 1118). M.C.H. dankt dem Fonds...
- Published in:
- Angewandte Chemie, 2004, v. 116, n. 33, p. 4460, doi. 10.1002/ange.200454125
- By:
- Publication type:
- Article
Fundamental World of Quantum Chemistry. A Tribute to the Memory of Per-Olov Löwdin. 2 Bände. Herausgegeben von Erkki J. Brändas und Eugene S. Kryachko.
- Published in:
- Angewandte Chemie, 2004, v. 116, n. 25, p. 3281, doi. 10.1002/ange.200385109
- By:
- Publication type:
- Article
Rigorous Conformational Analysis of Pyrrolidine Enamines with Relevance to Organocatalysis.
- Published in:
- Helvetica Chimica Acta, 2017, v. 100, n. 10, p. n/a, doi. 10.1002/hlca.201700182
- By:
- Publication type:
- 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.
- Published in:
- Helvetica Chimica Acta, 2014, v. 97, n. 9, p. 1177, doi. 10.1002/hlca.201400221
- By:
- Publication type:
- Article
Stoichiometric Reactions of Enamines Derived from Diphenylprolinol Silyl Ethers with Nitro Olefins and Lessons for the Corresponding Organocatalytic Conversions - a Survey.
- Published in:
- Helvetica Chimica Acta, 2013, v. 96, n. 5, p. 799, doi. 10.1002/hlca.201300079
- By:
- Publication type:
- Article
Special issue on quantum information in chemistry.
- Published in:
- 2015
- By:
- Publication type:
- Editorial
Systematic dependence of transition-metal coordination energies on density-functional parametrizations.
- Published in:
- International Journal of Quantum Chemistry, 2015, v. 115, n. 2, p. 90, doi. 10.1002/qua.24800
- By:
- Publication type:
- Article
Inverse quantum chemistry: Concepts and strategies for rational compound design.
- Published in:
- International Journal of Quantum Chemistry, 2014, v. 114, n. 13, p. 823, doi. 10.1002/qua.24687
- By:
- Publication type:
- Article
Gradient-driven molecule construction: An inverse approach applied to the design of small-molecule fixating catalysts.
- Published in:
- International Journal of Quantum Chemistry, 2014, v. 114, n. 13, p. 838, doi. 10.1002/qua.24686
- By:
- Publication type:
- Article
Real-time quantum chemistry.
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 1, p. 8, doi. 10.1002/qua.24336
- By:
- Publication type:
- Article
Spin in density-functional theory.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 23, p. 3661, doi. 10.1002/qua.24309
- By:
- Publication type:
- Article
Restrained optimization of broken-symmetry determinants.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2430, doi. 10.1002/qua.21997
- By:
- Publication type:
- Article
Hydrogen‐Bonded Networks: Molecular Recognition of Cyclic Alcohols in Enantiopure Alleno‐Acetylenic Cage Receptors.
- Published in:
- Angewandte Chemie International Edition, 2018, v. 57, n. 50, p. 16296, doi. 10.1002/anie.201810562
- By:
- Publication type:
- Article
Ion Dynamics in Confined Spaces: Sodium Ion Mobility in Icosahedral Container Molecules.
- Published in:
- Angewandte Chemie, 2010, v. 122, n. 41, p. 7627, doi. 10.1002/ange.201003441
- By:
- Publication type:
- Article
Intrinsische Stickstoff-Aktivierung an “nackten” Metallatomen.
- Published in:
- Angewandte Chemie, 2006, v. 118, n. 38, p. 6412, doi. 10.1002/ange.200502892
- By:
- Publication type:
- Article
Chirality-Induced Switch in Hydrogen-Bond Topology: Tetrameric Methyl Lactate Clusters in the Gas PhaseSupport by the DFG research training group GRK 782 and the Fonds der Chemischen Industrie is acknowledged. We are grateful to A. de Meijere for advice on nomenclature, U. Buck, C. Rice, and U. Schmitt for help and discussions, and A. Bochenkova for preliminary MP2 studies.
- Published in:
- Angewandte Chemie, 2006, v. 118, n. 21, p. 3518, doi. 10.1002/ange.200600380
- By:
- Publication type:
- Article
σ-Donor- und π-Acceptor-Stapelwechselwirkungen in einer trans-2-verbrückten C60-Cobalt(II)-tetraphenylporphyrin-DiadeDiese Arbeit wurde von der DFG unterstützt (SFB 583 “Redoxaktive Metallkomplexe –...
- Published in:
- Angewandte Chemie, 2006, v. 118, n. 20, p. 3446
- By:
- Publication type:
- Article
Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 6, doi. 10.1007/s11244-021-01543-9
- By:
- Publication type:
- Article
Universal QM/MM approaches for general nanoscale applications.
- Published in:
- WIREs: Computational Molecular Science, 2023, v. 13, n. 4, p. 1, doi. 10.1002/wcms.1656
- By:
- Publication type:
- Article
Relativistic Douglas-Kroll-Hess theory.
- Published in:
- WIREs: Computational Molecular Science, 2012, v. 2, n. 1, p. 139, doi. 10.1002/wcms.67
- By:
- Publication type:
- Article
Systematic microsolvation approach with a cluster‐continuum scheme and conformational sampling.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 12, p. 1144, doi. 10.1002/jcc.26161
- By:
- Publication type:
- Article
autoCAS: A Program for Fully Automated Multiconfigurational Calculations.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 25, p. 2216, doi. 10.1002/jcc.25869
- By:
- Publication type:
- Article
Stabilization of activated fragments by shell-wise construction of an embedding environment.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 14, p. 1023, doi. 10.1002/jcc.24749
- By:
- Publication type:
- Article
Real-time feedback from iterative electronic structure calculations.
- Published in:
- Journal of Computational Chemistry, 2016, v. 37, n. 9, p. 805, doi. 10.1002/jcc.24268
- By:
- Publication type:
- Article
Mode-tracking based stationary-point optimization.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 19, p. 1429, doi. 10.1002/jcc.23958
- By:
- Publication type:
- Article
M OV IP AC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 27, p. 2186, doi. 10.1002/jcc.23036
- By:
- Publication type:
- Article