COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems
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Crystal structure determination of the nonclassical 2-norbornyl cationIdentifying stabilizing key residues in proteins using interresidue interaction energy matrix.Thermal and solvent effects on the triplet formation in cinnoline.Elucidation of the Fe(IV)=O intermediate in the catalytic cycle of the halogenase SyrB2.Molecular recognition of nucleotides in water by scorpiand-type receptors based on nucleobase discrimination.WatAA: Atlas of Protein Hydration. Exploring synergies between data mining and ab initio calculations.VR-SCOSMO: A smooth conductor-like screening model with charge-dependent radii for modeling chemical reactionsNovel biocompatible and self-buffering ionic liquids for biopharmaceutical applications.An organometallic route to long helicenesBinding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations.Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T).Quantitative investigation of bonding characteristics in ternary Zintl anions: charge and energy analysis of [Sn2E(15)(2)(ZnPh)](-) (E(15) = Sb, Bi) and [Sn2Sb5(ZnPh)2](3-).Structure of Amido Pyridinium Betaines: Persistent Intermolecular C-H⋅⋅⋅N Hydrogen Bonding in Solution.Prediction of soil sorption coefficients with a conductor-like screening model for real solvents.Theoretical aspects of hydrolysis of peptide bonds by zinc metalloenzymes.How O2 binds to heme: reasons for rapid binding and spin inversion.New materials for methane capture from dilute and medium-concentration sources.How are hydrogen bonds modified by metal binding?Evaluating Solvent Effects at the Aqueous/Pt(111) Interface.Solution structure of a functional biomimetic and mechanistic implications for nickel superoxide dismutases.Thermodynamic activity-based intrinsic enzyme kinetic sheds light on enzyme-solvent interactions.Light-activated chemical probing of nucleobase solvent accessibility inside cells.A combined semiempirical and DFT computational protocol for studying bioorganometallic complexes: application to molybdocene-cysteine complexes.Intersystem-crossing and phosphorescence rates in fac-Ir(III)(ppy)3: a theoretical study involving multi-reference configuration interaction wavefunctions.O(NlogN) continuous electrostatics method for fast calculation of solvation energies of biomolecules.Identification of hydrolysis products of AlCl(3)*6H(2)O in the presence of sulfate by electrospray ionization time-of-flight mass spectrometry and computational methods.Standard redox potentials, pKas, and hydricities of inorganic complexes under electrochemical conditions and implications for CO2 reduction.Synthesis and characterization of boranate ionic liquids (BILs).Prediction of aqueous solubility of drugs and pesticides with COSMO-RS.Thioxanthone in apolar solvents: ultrafast internal conversion precedes fast intersystem crossing.On the physicochemical properties of pyridohelicenes.Water-clustering in hygroscopic ionic liquids—an implicit solvent analysisGood's Buffer Ionic Liquids as Relevant Phase-Forming Components of Self-Buffered Aqueous Biphasic SystemsExtended scale for the hydrogen-bond basicity of ionic liquidsThe mechanism of the oxidative addition of aryl halides to Pd-catalysts: a DFT investigationTowards a first principles prediction of pKa: COSMO-RS and the cluster-continuum approachSeparation of ethanol–water mixtures by liquid–liquid extraction using phosphonium-based ionic liquidsAb initio molecular dynamics with a continuum solvation modelPredicting the Thermodynamic Behaviour of Water + Ionic Liquids Systems Using COSMO-RSCombination of a Dielectric Continuum Model with Inverse Gas Chromatography for the Characterization of Solid Surfaces
P2860
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P2860
COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems
description
2000 nî lūn-bûn
@nan
2000 թուականին հրատարակուած գիտական յօդուած
@hyw
2000 թվականին հրատարակված գիտական հոդված
@hy
2000年の論文
@ja
2000年論文
@yue
2000年論文
@zh-hant
2000年論文
@zh-hk
2000年論文
@zh-mo
2000年論文
@zh-tw
2000年论文
@wuu
name
COSMO Implementation in TURBOM ...... al code towards liquid systems
@ast
COSMO Implementation in TURBOM ...... al code towards liquid systems
@en
type
label
COSMO Implementation in TURBOM ...... al code towards liquid systems
@ast
COSMO Implementation in TURBOM ...... al code towards liquid systems
@en
prefLabel
COSMO Implementation in TURBOM ...... al code towards liquid systems
@ast
COSMO Implementation in TURBOM ...... al code towards liquid systems
@en
P2093
P3181
P356
P1476
COSMO Implementation in TURBOM ...... al code towards liquid systems
@en
P2093
Ansgar Schäfer
Diana Sattel
Frank Eckert
John C. W. Lohrenz
P304
P3181
P356
10.1039/B000184H
P407
P577
2000-01-01T00:00:00Z