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Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error SourcesCharacterization of the divalent metal binding site of bacterial polysaccharide deacetylase using crystallography and quantum chemical calculationsHigh-resolution structures of cholesterol oxidase in the reduced state provide insights into redox stabilizationThe inhibition mechanism of human 20S proteasomes enables next-generation inhibitor designA machine learning correction for DFT non-covalent interactions based on the S22, S66 and X40 benchmark databasesHeats of formation of platonic hydrocarbon cages by means of high-level thermochemical proceduresMechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modelingThe lipopolysaccharide from Capnocytophaga canimorsus reveals an unexpected role of the core-oligosaccharide in MD-2 bindingSO2 Solvation in the 1-Ethyl-3-Methylimidazolium Thiocyanate Ionic Liquid by Incorporation into the Extended Cation-Anion NetworkJACOB: an enterprise framework for computational chemistryChemical bonding in aqueous hexacyano cobaltate from photon- and electron-detection perspectivesThe reaction of methyl peroxy and hydroxyl radicals as a major source of atmospheric methanolExperimental and theoretical correlations between vanadium K-edge X-ray absorption and K[Formula: see text] emission spectraImpacts of Conformational Geometries in Fluorinated AlkanesSc3CH@C80: selective (13)C enrichment of the central carbon atomDLPNO-CCSD(T) scaled methods for the accurate treatment of large supramolecular complexes.Trigonal antiprismatic Co(ii) single molecule magnets with large uniaxial anisotropies: importance of Raman and tunneling mechanisms.A four-coordinate cobalt(II) single-ion magnet with coercivity and a very high energy barrier.Hyperfine interactions in a gadolinium-based MRI contrast agent: high-frequency modulations from ab initio simulations.Fullerene "superhalogen" radicals: the substituent effect on electronic properties of 1,7,11,24,27-C60X5.The role of anharmonic phonons in under-barrier spin relaxation of single molecule magnets.A general route to monoorganopnicogen(III) (M = Sb, Bi) compounds with a pincer (N,C,N) group and oxo ligands.Solid-State NMR and DFT Combined for the Surface Study of Functionalized Silicon Nanoparticles.First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids.An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project.Single-step gas-phase polyperfluoroalkylation of naphthalene leads to thermodynamic products.Picosecond sulfur K-edge X-ray absorption spectroscopy with applications to excited state proton transferSpiroZin1: a reversible and pH-Insensitive, reaction-based, red-fluorescent probe for imaging biological mobile zincHigh conductance values in π-folded molecular junctions.An extensible interface for QM/MM molecular dynamics simulations with AMBER.Aerobic damage to [FeFe]-hydrogenases: activation barriers for the chemical attachment of O2.GTKDynamo: a PyMOL plug-in for QC/MM hybrid potential simulations.Fluorination of metal phthalocyanines: single-crystal growth, efficient N-channel organic field-effect transistors, and structure-property relationships.Multifunctional Benzothiadiazole-Based Small Molecules Displaying Solvatochromism and Sensing Properties toward Nitroarenes, Anions, and Cations.Identification of a second GTP-bound magnesium ion in archaeal initiation factor 2.Photosynthesis. Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formation.Femtosecond spectroscopy and TD-DFT calculations of CuCl4(2-) excited states.Dye-sensitized PS-b-P2VP-templated nickel oxide films for photoelectrochemical applications.The energetic of (CH2F2)2 investigated by TDL IR spectroscopy and DFT computations: From collision induced relaxation of ro-vibrational transitions to non-covalent interactions.The effect of crystal packing and Re(IV) ions on the magnetisation relaxation of [Mn6]-based molecular magnets.
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description
im Juni 2011 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в червні 2011
@uk
name
The ORCA program system
@en
The ORCA program system
@nl
type
label
The ORCA program system
@en
The ORCA program system
@nl
prefLabel
The ORCA program system
@en
The ORCA program system
@nl
P356
P1476
The ORCA program system
@en
P356
10.1002/WCMS.81
P50
P577
2011-06-28T00:00:00Z