Walter Thiel
www.kofo.mpg.de
0000-0001-6780-0350
518 papers found
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Why Are BINOL-Based Monophosphites Such Efficient Ligands in Rh-Catalyzed Asymmetric Olefin Hydrogenation?
Smooth Solvation Method for d-Orbital Semiempirical Calculations of Biological Reactions. 2. Application to Transphosphorylation Thio Effects in Solution
Mechanistic Pathways for Oxidative Addition of Aryl Halides to Palladium(0) Complexes: A DFT Study
Rotation spectrum and infrared fundamental bands of123SbD3. Determination of molecular geometry andab initiocalculations of spectroscopic parameters
Calculating Absorption Shifts for Retinal Proteins: Computational Challenges
Vibrational spectrum of BiH3: Six-dimensional variational calculations on high-level ab initio potential energy surfaces
Preparation of [5,6]- and [6,6]-oxahomofullerene derivatives and their interconversion by Lewis acid assisted reactions of fullerene mixed peroxides
DFT investigation of the single-center, two-state model for the broken rate order of transition metal catalyzed Olefin polymerization
Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: "Umbrella integration"
Stark Effect in X$_2$y$_4$ Molecules: Application to Ethylene
Using automatic differentiation to compute derivatives for a quantum-chemical computer program
New features in the catalytic cycle of cytochrome P450 during the formation of compound I from compound 0
Principal active species of horseradish peroxidase, compound I : a hybrid quantum mechanical/molecular mechanical study
The palladium-catalyzed cross-coupling reaction of carboxylic anhydrides with arylboronic acids : a DFT study
Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes
Combination of computational prescreening and experimental library construction can accelerate enzyme optimization by directed evolution
Semiempirical quantum-chemical methods in computational chemistry
Combined Quantum Mechanical/Molecular Mechanical Study on the Pentacoordinated Ferric and Ferrous Cytochrome P450camComplexes
Smooth solvation method for d-orbital semiempirical calculations of biological reactions : 1. Implementation
Unusual temperature effects in propene polymerization using stereorigid zirconocene catalysts
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