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Walter Thiel deutscher Theoretischer Chemiker Wikidata

Thiel, Walter 1949- German National Library

VIAF ID: 163171355 (Personal)


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Title Sources
Global analytical potential energy surface for the electronic ground state of NH3 from high level ab initio calculations. Wikidata
Glutamine Amide Flip Elicits Long Distance Allosteric Responses in the LOV Protein Vivid. Wikidata
Gold carbenoids: lessons learnt from a transmetalation approach. Wikidata
Half-Sandwich Ruthenium Carbene Complexes Link trans-Hydrogenation and gem-Hydrogenation of Internal Alkynes. Wikidata
Hot and Cold Charge-Transfer Mechanisms in Organic Photovoltaics: Insights into the Excited States of Donor/Acceptor Interfaces. Wikidata
How is the reactivity of cytochrome P450cam affected by Thr252X mutation? A QM/MM study for X = serine, valine, alanine, glycine. Wikidata
Importance of MM Polarization in QM/MM Studies of Enzymatic Reactions: Assessment of the QM/MM Drude Oscillator Model. Wikidata
Influence of the LOV domain on low-lying excited states of flavin: a combined quantum-mechanics/molecular-mechanics investigation. Wikidata
Insight into enzymatic C-F bond formation from QM and QM/MM calculations. Wikidata
Interfacial States in Donor-Acceptor Organic Heterojunctions: Computational Insights into Thiophene-Oligomer/Fullerene Junctions. Wikidata
Intersystem Crossing Enables 4-Thiothymidine to Act as a Photosensitizer in Photodynamic Therapy: An Ab Initio QM/MM Study. Wikidata
Intramolecular hydrogen bonding plays a crucial role in the photophysics and photochemistry of the GFP chromophore. Wikidata
Isomerization mechanism of the HcRed fluorescent protein chromophore. Wikidata
Latrunculin analogues with improved biological profiles by "diverted total synthesis": preparation, evaluation, and computational analysis. Wikidata
Learning from directed evolution: theoretical investigations into cooperative mutations in lipase enantioselectivity. Wikidata
Looking at self-consistent-charge density functional tight binding from a semiempirical perspective. Wikidata
Metallocene-catalyzed C7-linkage in the hydrooligomerization of norbornene by sigma-bond metathesis: insight into the microstructure of polynorbornene. Wikidata
A microiterative intrinsic reaction coordinate method for large QM/MM systems. Wikidata
Molecular dynamics simulations of photoactive yellow protein (PYP) in three states of its photocycle: a comparison with X-ray and NMR data and analysis of the effects of Glu46 deprotonation and mutation. Wikidata
Molecular dynamics study of taxadiene synthase catalysis. Wikidata
Nonadiabatic decay dynamics of 9H-guanine in aqueous solution. Wikidata
Nonradiative deexcitation dynamics of 9H-adenine: an OM2 surface hopping study. Wikidata
OMx-D: semiempirical methods with orthogonalization and dispersion corrections. Implementation and biochemical application. Wikidata
On the effect of varying constraints in the quantum mechanics only modeling of enzymatic reactions: the case of acetylene hydratase. Wikidata
On the origin of the stabilization of the zwitterionic resting state of cysteine proteases: a theoretical study. Wikidata
On the use of quartic force fields in variational calculations Wikidata
The palladium-catalyzed cross-coupling reaction of carboxylic anhydrides with arylboronic acids: a DFT study. Wikidata
pB(2) intermediate of the photoactive yellow protein: structure and excitation energies. Wikidata
Periodic decay in the photoisomerisation of p-aminoazobenzene. Wikidata
Photochemical steps in the prebiotic synthesis of purine precursors from HCN. Wikidata
Photoinduced nonadiabatic dynamics of pyrimidine nucleobases: on-the-fly surface-hopping study with semiempirical methods. Wikidata
Photoisomerization of Arylazopyrazole Photoswitches: Stereospecific Excited-State Relaxation Wikidata
Photophysics of flavin derivatives absorbing in the blue-green region: thioflavins as potential cofactors of photoswitches. Wikidata
Photophysics of phenalenone: quantum-mechanical investigation of singlet-triplet intersystem crossing. Wikidata
Photophysics of structurally modified flavin derivatives in the blue-light photoreceptor YtvA: a combined experimental and theoretical study. Wikidata
Polycationic ligands in gold catalysis: synthesis and applications of extremely π-acidic catalysts. Wikidata
Potential energy surface of HDO up to 25,000 cm-1. Wikidata
Preparation of [5,6]- and [6,6]-oxahomofullerene derivatives and their interconversion by Lewis acid assisted reactions of fullerene mixed peroxides. Wikidata
Principal active species of horseradish peroxidase, compound I: a hybrid quantum mechanical/molecular mechanical study. Wikidata
Probing the influence of anomeric effects on the lithium ion affinity in 1,3-diaza systems: a computational study. Wikidata
QM/MM calculation of solvent effects on absorption spectra of guanine. Wikidata
QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling:  Application to an Enzymatic Reaction Wikidata
QM/MM methods for biomolecular systems. Wikidata
QM/MM studies of structural and energetic properties of the far-red fluorescent protein HcRed. Wikidata
QM/MM studies of xanthine oxidase: variations of cofactor, substrate, and active-site Glu802. Wikidata
QM/MM study of the absorption spectra of DsRed.M1 chromophores. Wikidata
QM/MM study of the second proton transfer in the catalytic cycle of the D251N mutant of cytochrome P450cam. Wikidata
Quantum mechanical/molecular mechanical investigation of the mechanism of C-H hydroxylation of camphor by cytochrome P450cam: theory supports a two-state rebound mechanism. Wikidata
Quantum mechanical/molecular mechanical study on the enantioselectivity of the enzymatic Baeyer-Villiger reaction of 4-hydroxycyclohexanone. Wikidata
Quantum mechanics/molecular mechanics study of oxygen binding in hemocyanin. Wikidata
Quantum refinement of protein structures: implementation and application to the red fluorescent protein DsRed.M1. Wikidata
Reactivity of metal catalysts in glucose-fructose conversion. Wikidata
Reactivity of the convex and concave surfaces of single-walled carbon nanotubes (SWCNTs) towards addition reactions: dependence on the carbon-atom pyramidalization. Wikidata
Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: a combined QM/MM study. Wikidata
Ring-closing olefin metathesis on ruthenium carbene complexes: model DFT study of stereochemistry. Wikidata
Ruthenium based catalysts for olefin hydrosilylation: dichloro(p-cymene)ruthenium and related complexes. Wikidata
Ruthenium-Catalyzed Alkyne trans-Hydrometalation: Mechanistic Insights and Preparative Implications. Wikidata
Smooth solvation method for d-orbital semiempirical calculations of biological reactions. 2. Application to transphosphorylation thio effects in solution. Wikidata
Solvent Boundary Potentials for Hybrid QM/MM Computations Using Classical Drude Oscillators: A Fully Polarizable Model. Wikidata
Solvent influence on cellulose 1,4-β-glycosidic bond cleavage: a molecular dynamics and metadynamics study. Wikidata
Stabilization of a two-coordinate [GeCl]+ cation by simultaneous σ and π donation from a monodentate carbodiphosphorane. Wikidata
A Striking Case of Enantioinversion in Gold Catalysis and Its Probable Origins. Wikidata
Structure and bonding in neutral and cationic 14-electron gold alkyne pi complexes. Wikidata
The structure and stability of Si60 and Ge60 cages: a computational study. Wikidata
Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels. Wikidata
Sulfur(IV)-mediated transformations: from ylide transfer to metal-free arylation of carbonyl compounds. Wikidata
Superelectrophilic tetrakis(carbonyl)palladium(II)- and -platinum(II) undecafluorodiantimonate(V), [Pd(CO)4][Sb(2)F(11)]2 and [Pt(CO)4][Sb(2)F(11)]2: syntheses, physical and spectroscopic properties, their crystal, molecular, and extended structures Wikidata
Synthesis and structure of carbene-stabilized N-centered cations [L2N]+, [L2NR]2+, [LNR3]2+ , and [L3N]3+. Wikidata
Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphor. Wikidata
A theoretical and structural investigation of thiocarbon anions. Wikidata
Theoretical evidence for the formation of rotational energy level clusters in the vibrational ground state of PH3. Wikidata
Thermal and solvent effects on NMR indirect spin-spin coupling constants of a prototypical Chagas disease drug. Wikidata
Thermochemistry of the fluoroformyloxyl radical: a computational study based on coupled cluster theory. Wikidata
Total Synthesis, Stereochemical Revision, and Biological Reassessment of Mandelalide A: Chemical Mimicry of Intrafamily Relationships. Wikidata
Toward identification of the compound I reactive intermediate in cytochrome P450 chemistry: a QM/MM study of its EPR and Mössbauer parameters. Wikidata
Understanding rhodopsin mutations linked to the retinitis pigmentosa disease: a QM/MM and DFT/MRCI study. Wikidata
Understanding the enzymatic activity of 4-oxalocrotonate tautomerase and its mutant analogues: a computational study. Wikidata
Unusual temperature effects in propene polymerization using stereorigid zirconocene catalysts. Wikidata
Unveiling photodeactivation pathways for a new iridium(III) cyclometalated complex. Wikidata
Unveiling the Role of Hot Charge-Transfer States in Molecular Aggregates via Nonadiabatic Dynamics. Wikidata
A variationally computed T = 300 K line list for NH3. Wikidata
Vibrational relaxation as the driving force for wavelength conversion in the peridinin-chlorophyll a-protein. Wikidata
Why is the oxidation state of iron crucial for the activity of heme-dependent aldoxime dehydratase? A QM/MM study. Wikidata
α-Cationic Arsines: Synthesis, Structure, Reactivity, and Applications. Wikidata
α-Dicationic Chelating Phosphines: Synthesis and Application to the Hydroarylation of Dienes. Wikidata

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