Walter Thiel

发表

Systematic QM/MM investigation of factors that affect the cytochrome P450‐catalyzed hydrogen abstraction of camphor

Ahmet Altun, Sason Shaik, Walter Thiel, 2006, J. Comput. Chem..

NMR chemical shifts in MNDO approximation: Parameters and results for H, C, N, and O

Walter Thiel, Serguei Patchkovskii, 1999, J. Comput. Chem..

Common system setup for the entire catalytic cycle of cytochrome P450cam in quantum mechanical/molecular mechanical studies

Jingjing Zheng, Ahmet Altun, Walter Thiel, 2007, J. Comput. Chem..

Parallelisation in quantum chemistry: the MNDO code

Walter Thiel, Daron Green, Ian Boston, 1995, HPCN Europe.

Beyond the MNDO model: Methodical considerations and numerical results

Walter Thiel, Matthias Kolb, W. Thiel, 1993, J. Comput. Chem..

QM/MM study of the taxadiene synthase mechanism

Walter Thiel, Jeaphianne P. M. van Rijn, Andrés M. Escorcia, 2019, J. Comput. Chem..

Using automatic differentiation to compute derivatives for a quantum-chemical computer program

Christian H. Bischof, Bruno Lang, Walter Thiel, 2005, Future Gener. Comput. Syst..

CCDC 1543811: Experimental Crystal Structure Determination

Walter Thiel, Lianghu Gu, Yiying Zheng, 2017 .

A strategy for analysis of (molecular) equilibrium simulations: Configuration space density estimation, clustering, and visualization

Fred A. Hamprecht, Walter Thiel, Wilfred F. van Gunsteren, 2001 .

QM/MM Methodology: Fundamentals, Scope, and Limitations

Walter Thiel, 2009 .

Elektroadhäsionsgreifer to hold workpieces

Walter Thiel, Alexander Heinz, 2012 .

Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase‐2

Walter Thiel, Tatiana Vasilevskaya, Maria G. Khrenova, 2016, J. Comput. Chem..

CCDC 1543815: Experimental Crystal Structure Determination

Walter Thiel, Lianghu Gu, Yiying Zheng, 2017 .

Mechanism of proteolysis in matrix metalloproteinase‐2 revealed by QM/MM modeling

Walter Thiel, Tatiana Vasilevskaya, Maria G. Khrenova, 2015, J. Comput. Chem..

CCDC 1543818: Experimental Crystal Structure Determination

Walter Thiel, Lianghu Gu, Yiying Zheng, 2017 .

Monomeric adenine decay dynamics influenced by the DNA environment

You Lu, Walter Thiel, Zhenggang Lan, 2012, J. Comput. Chem..

The structure and stability of Si60 and Ge60 cages: A computational study

Timothy Clark, Paul von Ragué Schleyer, Walter Thiel, 2003, J. Comput. Chem..

QM/MM study of the absorption spectra of DsRed.M1 chromophores

Walter Thiel, Elsa Sanchez-Garcia, Markus Doerr, 2010, J. Comput. Chem..

CCDC 1543810: Experimental Crystal Structure Determination

Walter Thiel, Lianghu Gu, Yiying Zheng, 2017 .

On the convergence of multi-scale free energy simulations

Bernard R Brooks, Walter Thiel, Gerhard König, 2018, Molecular simulation.

Semiempirical Quantum Chemistry

Xin Wu, Walter Thiel, Axel Koslowski, 2016 .

Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation

Xin Wu, Walter Thiel, Pavlo O. Dral, 2018, J. Comput. Chem..

Theoretical and physical chemistry

Peter Willett, Walter Thiel, Modesto Orozco, 2014 .

Solvents effects on the mechanism of cellulose hydrolysis: A QM/MM study

Walter Thiel, Claudia Loerbroks, Andreas Heimermann, 2015, J. Comput. Chem..

Generic implementation of semi-analytical CI gradients for NDDO-type methods

Walter Thiel, Serguei Patchkovskii, Axel Koslowski, 2005 .

Cyclization of an α,β‐Unsaturated hydrazone catalyzed by a BINOL‐phosphoric acid: Pericyclic or not?

Walter Thiel, Berit Heggen, Mahendra Patil, 2016, J. Comput. Chem..

Semiempirical Quantum Chemical Calculations Accelerated on a Hybrid Multicore CPU-GPU Computing Platform.

Xin Wu, Walter Thiel, Axel Koslowski, 2012, Journal of chemical theory and computation.

CCDC 1543812: Experimental Crystal Structure Determination

Walter Thiel, Lianghu Gu, Yiying Zheng, 2017 .

Chemical Library Subset Selection Algorithms: A Unified Derivation Using Spatial Statistics

Fred A. Hamprecht, Walter Thiel, Wilfred F. van Gunsteren, 2002, J. Chem. Inf. Comput. Sci..

Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths

Walter Thiel, Stephan P.A. Sauer, Henrik F. Pitzner-Frydendahl, 2015 .

QM/MM calculation of solvent effects on absorption spectra of guanine

Walter Thiel, Christel M. Marian, Markus Doerr, 2010, J. Comput. Chem..

Analytical second derivatives of the energy in MNDO methods

Walter Thiel, Serguei Patchkovskii, 1996, J. Comput. Chem..

Computational molecular science

Peter Willett, Walter Thiel, Peter R. Schreiner, 2014 .

Convergence in the QM‐only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase

Walter Thiel, Rong-Zhen Liao, W. Thiel, 2013, J. Comput. Chem..

Method and apparatus for removing a workpiece with an uneven or contoured surface portion of a machine tool

Walter Thiel, Alexander Heinz, 2015 .

Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge

Bernard R. Brooks, Juyong Lee, Walter Thiel, 2016, Journal of Computer-Aided Molecular Design.

CCDC 1543813: Experimental Crystal Structure Determination

Walter Thiel, Lianghu Gu, Yiying Zheng, 2017 .

Exploiting QM/MM Capabilities in Geometry Optimization: A Microiterative Approach Using Electrostatic Embedding.

Walter Thiel, Hans Martin Senn, Paul Sherwood, 2007, Journal of chemical theory and computation.

CCDC 1543814: Experimental Crystal Structure Determination

Walter Thiel, Lianghu Gu, Yiying Zheng, 2017 .

Analysis of the statistical error in umbrella sampling simulations by umbrella integration.

Walter Thiel, Johannes Kästner, W. Thiel, 2006, The Journal of chemical physics.

Molecular dynamics study of taxadiene synthase catalysis

Walter Thiel, Gui-Juan Cheng, Jeaphianne P. M. van Rijn, 2018, J. Comput. Chem..

Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: "Umbrella integration".

Walter Thiel, Johannes Kästner, W. Thiel, 2005, The Journal of chemical physics.

A New Tabu-Search-Based Algorithm for Solvation of Proteins.

Walter Thiel, Bernd Engels, Johannes Kästner, 2013, Journal of chemical theory and computation.

CCDC 1543817: Experimental Crystal Structure Determination

Walter Thiel, Lianghu Gu, Yiying Zheng, 2017 .

Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels.

Walter Thiel, Pavlo O. Dral, Pavlo O Dral, 2017, The Journal of chemical physics.

Semiempirical treatment of electrostatic potentials and partial charges in combined quantum mechanical and molecular mechanical approaches

Walter Thiel, Dirk Bakowies, 1996, J. Comput. Chem..

On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations

Walter Thiel, Wilfred F. van Gunsteren, Katharina Meier, 2012, J. Comput. Chem..

MILLIMETER WAVE, INFRARED AND AB INITIO STUDY OF FPS

Walter Thiel, Adam Walters, Marcel Bogey, 2000 .

Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations

Walter Thiel, Pavlo O. Dral, O. Anatole von Lilienfeld, 2015, Journal of chemical theory and computation.

Filter means for filtering a gas, especially air filter for a motor vehicle

Walter Thiel, Thomas Howe, Andrea Schuster, 2013 .

Force‐field parameters for the simulation of tetrahedral intermediates of serine hydrolases

Walter Thiel, Marco Bocola, Nikolaj Otte, 2009, J. Comput. Chem..

MNDO parameters for helium: Optimization, tests, and application to endohedral fullerene—helium complexes

Walter Thiel, Matthias Kolb, W. Thiel, 1993, J. Comput. Chem..

CCDC 1543816: Experimental Crystal Structure Determination

Walter Thiel, Lianghu Gu, Yiying Zheng, 2017 .

Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach

Walter Thiel, Michael E. Beck, Axel Koslowski, 2003, J. Comput. Chem..

Nobel 2013 Chemistry: Methods for computational chemistry

Walter Thiel, Gerhard Hummer, G. Hummer, 2013, Nature.

Description of Conical Intersections with Density Functional Methods.

Walter Thiel, Michael Filatov, W. Thiel, 2016, Topics in current chemistry.

Can Large Fullerenes Be Spherical

Walter Thiel, Michael Bühl, Dirk Bakowies, 1995 .

Quantum mechanical/molecular mechanical study on the enantioselectivity of the enzymatic Baeyer-Villiger reaction of 4-hydroxycyclohexanone.

Walter Thiel, Manfred T Reetz, Iakov Polyak, 2013, The journal of physical chemistry. B.

QM/MM methods for biomolecular systems.

Walter Thiel, Hans Martin Senn, H. Senn, 2009, Angewandte Chemie.

Computational Design of a Family of Light-Driven Rotary Molecular Motors with Improved Quantum Efficiency

Walter Thiel, Michael Filatov, W. Thiel, 2015, The journal of physical chemistry letters.

Specific Reaction Path Hamiltonian for Proton Transfer in Water: Reparameterized Semiempirical Models.

Walter Thiel, Hai Lin, Soroosh Pezeshki, 2013, Journal of chemical theory and computation.

Correlation Effects on Semiempirical Transition States

Walter Thiel, Stefan Schröder, 1986 .

Density Functional Study of Enantioselectivity in the 2-Methylproline-Catalyzed α-Alkylation of Aldehydes

Walter Thiel, A. Fu, W. Thiel, 2006 .

Active species of horseradish peroxidase (HRP) and cytochrome P450: two electronic chameleons.

Sason Shaik, Walter Thiel, Devesh Kumar, 2003, Journal of the American Chemical Society.

Interfacial States in Donor-Acceptor Organic Heterojunctions: Computational Insights into Thiophene-Oligomer/Fullerene Junctions.

Walter Thiel, Mario Barbatti, Oliver Weingart, 2013, Journal of chemical theory and computation.

The elusive oxidant species of cytochrome P450 enzymes: characterization by combined quantum mechanical/molecular mechanical (QM/MM) calculations.

Sason Shaik, Walter Thiel, Hai Lin, 2002, Journal of the American Chemical Society.

MINDO/3 Study of the Addition of Singlet Oxygen (1ΔgO2) to 1,3-Butadiene

Walter Thiel, Michael J. S. Dewar, M. Dewar, 1977 .

The resting state of p450cam A QM/MM study

Walter Thiel, W. Thiel, Jan Schöneboom, 2004 .

Linear scaling geometry optimisation and transition state search in hybrid delocalised internal coordinates

Walter Thiel, S. R. Billeter, Alexander J. Turner, 2000 .

Vibrational transition moments of CH4 from first principles

Sergei N. Yurchenko, Jonathan Tennyson, Walter Thiel, 2013, 1302.1720.

A new gradient-corrected exchange-correlation density functional

Walter Thiel, Michael Filatov, W. Thiel, 1997 .

Quantum Mechanics/Molecular Mechanics Insights into the Enantioselectivity of the O-Acetylation of (R,S)-Propranolol Catalyzed by Candida antarctica Lipase B

Walter Thiel, Andrés M. Escorcia, Markus Doerr, 2017 .

Quantum-chemical study of C78 fullerene isomers

Walter Thiel, Dirk Bakowies, Achim Gelessus, 1992 .

Analytical first derivatives of the energy for small CI expansions

Walter Thiel, Serguei Patchkovskii, 1997 .

Reactivity of the convex and concave surfaces of single-walled carbon nanotubes (SWCNTs) towards addition reactions: dependence on the carbon-atom pyramidalization.

Walter Thiel, Andreas Hirsch, W. Thiel, 2003, Chemphyschem : a European journal of chemical physics and physical chemistry.

Molecular dynamics study of oxygenation reactions catalysed by the enzyme p-hydroxybenzoate hydroxylase

Walter Thiel, Wilfred F. van Gunsteren, S. R. Billeter, 2001 .

Interaction energies and NMR chemical shifts of noble gases in C60

Walter Thiel, Serguei Patchkovskii, Michael Bühl, 1997 .

QM-MM interactions in simulations of liquid water using combined semi-empirical/classical Hamiltonians.

Walter Thiel, Stephan Thiel, Wilfred F. van Gunsteren, 2008, Physical chemistry chemical physics : PCCP.

QM/MM Study on the Photoreactions of Dark- and Light-Adapted States of a Blue-Light YtvA LOV Photoreceptor

Walter Thiel, Wei-Hai Fang, Ganglong Cui, 2017 .

QM/MM studies of enzymes.

Walter Thiel, Hans Martin Senn, H. Senn, 2007, Current opinion in chemical biology.

Assessment of semiempirical methods for the photoisomerisation of a protonated Schiff base

Walter Thiel, Thomas W. Keal, W. Thiel, 2009 .

Comparison of QM-Only and QM/MM Models for the Mechanism of Tungsten-Dependent Acetylene Hydratase.

Walter Thiel, Rong-Zhen Liao, W. Thiel, 2012, Journal of chemical theory and computation.

The vibrational spectra of krypton and xenon difluoride: High‐resolution infrared studies and ab initio calculations

Walter Thiel, Hans Bürger, Jürgen Breidung, 1994 .

Photoinduced nonadiabatic dynamics of 9H-guanine.

Walter Thiel, Zhenggang Lan, Eduardo Fabiano, 2009, Chemphyschem : a European journal of chemical physics and physical chemistry.

Latrunculin analogues with improved biological profiles by "diverted total synthesis": preparation, evaluation, and computational analysis.

Walter Thiel, Alois Fürstner, Cristina Nevado, 2007, Chemistry.

Analytical first derivatives of the energy in the MNDO half-electron open-shell treatment

Walter Thiel, Serguei Patchkovskii, S. Patchkovskii, 1996 .

Orthogonalization corrections for semiempirical methods

Walter Thiel, W. Thiel, Wolfgang Weber, 2000 .

Properties of fullerene[50] and D5h decachlorofullerene[50]: a computational study.

Paul von Ragué Schleyer, Walter Thiel, P. Schleyer, 2004, Journal of the American Chemical Society.

Atomistic insights into the inhibition of cysteine proteases: first QM/MM calculations clarifying the regiospecificity and the inhibition potency of epoxide- and aziridine-based inhibitors.

Walter Thiel, Bernd Engels, Tanja Schirmeister, 2008, The journal of physical chemistry. B.

Photoinduced nonadiabatic dynamics of pyrimidine nucleobases: on-the-fly surface-hopping study with semiempirical methods.

Walter Thiel, Zhenggang Lan, Eduardo Fabiano, 2009, The journal of physical chemistry. B.

Two states and two more in the mechanisms of hydroxylation and epoxidation by cytochrome P450.

Sason Shaik, Walter Thiel, Hajime Hirao, 2005, Journal of the American Chemical Society.

Computational methods for large molecules

Walter Thiel, 1997 .

Quantum mechanical/molecular mechanical investigation of the mechanism of C-H hydroxylation of camphor by cytochrome P450cam: theory supports a two-state rebound mechanism.

Sason Shaik, Walter Thiel, Hai Lin, 2004, Journal of the American Chemical Society.

Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules.

Walter Thiel, Michael Filatov, W. Thiel, 2014, The Journal of chemical physics.

A microiterative intrinsic reaction coordinate method for large QM/MM systems.

Walter Thiel, Iakov Polyak, W. Thiel, 2013, Physical chemistry chemical physics : PCCP.

Ultrafast action chemistry in slow motion: atomistic description of the excitation and fluorescence processes in an archetypal fluorescent protein.

Walter Thiel, Miquel Moreno, Ricard Gelabert, 2018, Physical chemistry chemical physics : PCCP.

P450 enzymes: their structure, reactivity, and selectivity-modeled by QM/MM calculations.

Yong Wang, Sason Shaik, Walter Thiel, 2010, Chemical reviews.

A semiempirical model for the two-center repulsion integrals in the NDDO approximation

Walter Thiel, Michael J. S. Dewar, M. Dewar, 1977 .

Description of peptide and protein secondary structures employing semiempirical methods

Walter Thiel, Kerstin Möhle, Hans-Jörg Hofmann, 2001 .

Theoretical rotation-vibration spectrum of thioformaldehyde.

Walter Thiel, Andrey Yachmenev, Iakov Polyak, 2013, The Journal of chemical physics.

Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations.

Walter Thiel, Johannes M. Dieterich, Hans-Joachim Werner, 2010, The Journal of chemical physics.

NMR chemical shifts in MNDO approximation: Parameters and results for H, C, N, and O

Walter Thiel, Serguei Patchkovskii, 1999 .

Comparison of algorithms for conical intersection optimisation using semiempirical methods

Walter Thiel, Thomas W. Keal, Axel Koslowski, 2007 .

Efficiency and Accuracy of the Generalized Solvent Boundary Potential for Hybrid QM/MM Simulations: Implementation for Semiempirical Hamiltonians.

Walter Thiel, W. Thiel, Tobias Benighaus, 2008, Journal of chemical theory and computation.

A global ab initio dipole moment surface for methyl chloride

Sergei N. Yurchenko, Jonathan Tennyson, Walter Thiel, 2016, 1808.05431.

The electronic nature of the 1,4-β-glycosidic bond and its chemical environment: DFT insights into cellulose chemistry.

Walter Thiel, Roberto Rinaldi, Claudia Loerbroks, 2013, Chemistry.

Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase.

Walter Thiel, Hans-Joachim Werner, Ricardo A Mata, 2008, The Journal of chemical physics.

Directed Evolution of an Enantioselective Bacillus subtilis Lipase

Walter Thiel, Manfred T. Reetz, Karl-Erich Jaeger, 2003 .

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

Iris Antes, Walter Thiel, Wilfred F. van Gunsteren, 2002, European Biophysics Journal.

Thermochemistry from Semiempirical Molecular Orbital Theory

Walter Thiel, 1998 .

Semiempirical quantum-chemical methods in computational chemistry

Walter Thiel, W. Thiel, 2005 .

QM/MM study of mechanisms for compound I formation in the catalytic cycle of cytochrome P450cam.

Sason Shaik, Walter Thiel, Jingjing Zheng, 2006, Journal of the American Chemical Society.

Performance of semiempirical methods in fullerene chemistry: relative energies and nucleus-independent chemical shifts

Walter Thiel, W. Thiel, Zhongfang Chen, 2003 .

Semiempirical quantum–chemical methods

Walter Thiel, W. Thiel, 2014 .

Adjusted Connection Atoms for Combined Quantum Mechanical and Molecular Mechanical Methods

Iris Antes, Walter Thiel, W. Thiel, 1999 .

Ground States of Molecules. 39. MNDO Results for Molecules Containing Hydrogen, Carbon, Nitrogen, and Oxygen

Walter Thiel, Michael J. S. Dewar, M. Dewar, 1977 .

Understanding rhodopsin mutations linked to the retinitis pigmentosa disease: a QM/MM and DFT/MRCI study.

Walter Thiel, Erix Wiliam Hernández-Rodríguez, Ana Lilian Montero-Alejo, 2012, The journal of physical chemistry. B.

High-accuracy computation of reaction barriers in enzymes.

Adrian J Mulholland, Walter Thiel, Frederick R Manby, 2006, Angewandte Chemie.

Semiempirical methods: current status and perspectives

Walter Thiel, W. Thiel, Walter Thiel, 1988 .

Elucidation of the Catalytic Mechanism of a Miniature Zinc Finger Hydrolase.

Walter Thiel, Frank Schulz, David Möller, 2017, The journal of physical chemistry. B.

Benchmarks for electronically excited states: time-dependent density functional theory and density functional theory based multireference configuration interaction.

Walter Thiel, Marko Schreiber, W. Thiel, 2008, The Journal of chemical physics.

Equilibrium structure and fundamental vibrational wavenumbers in monomeric methyllithium CH3Li: an ab initio study

Walter Thiel, Jürgen Breidung, W. Thiel, 2001 .

Combined QM/MM Molecular Dynamics Study on a Condensed-Phase SN2 Reaction at Nitrogen: The Effect of Explicitly Including Solvent Polarization.

Wilfred F van Gunsteren, Walter Thiel, Stephan Thiel, 2007, Journal of chemical theory and computation.

Toward identification of the compound I reactive intermediate in cytochrome P450 chemistry: a QM/MM study of its EPR and Mössbauer parameters.

Frank Neese, Walter Thiel, F. Neese, 2005, Journal of the American Chemical Society.

Benchmark of Electronically Excited States for Semiempirical Methods: MNDO, AM1, PM3, OM1, OM2, OM3, INDO/S, and INDO/S2.

Walter Thiel, W. Thiel, Mario R Silva-Junior, 2010, Journal of chemical theory and computation.

On the Treatment of Link Atoms in Hybrid Methods

Iris Antes, Walter Thiel, W. Thiel, 1998 .

Ground States of Molecules. 38. The MNDO Method. Approximations and Parameters

Walter Thiel, Michael J. S. Dewar, M. Dewar, 1977 .

Analytical Second Derivatives for Effective Core Potentials

Walter Thiel, Andrew Komornicki, Jürgen Breidung, 1988 .

Toward QM/MM Simulation of Enzymatic Reactions with the Drude Oscillator Polarizable Force Field.

Walter Thiel, Eliot Boulanger, 2014, Journal of chemical theory and computation.

Density Functional Study of the Vibrational Spectra of Octahedral Transition-Metal Hexacarbonyls: Neutral Molecules (M = Cr, Mo, W) and Isoelectronic Ions (M = V, Nb, Ta; Mn, Re; Fe, Ru, Os; Co, Rh, Ir; Pt; Au)

Walter Thiel, Volker Jonas, W. Thiel, 1998 .

Approximate switching algorithms for trajectory surface hopping.

Gerrit Groenhof, Walter Thiel, Eduardo Fabiano, 2008 .

Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters

Walter Thiel, Pavlo O. Dral, Axel Koslowski, 2016, Journal of chemical theory and computation.

Amine Oxidation Mediated by N-Methyltryptophan Oxidase: Computational Insights into the Mechanism, Role of Active-Site Residues, and Covalent Flavin Binding

Walter Thiel, W. Thiel, Bora Karasulu, 2015 .

Looking at self-consistent-charge density functional tight binding from a semiempirical perspective.

Walter Thiel, Nikolaj Otte, W. Thiel, 2007, The journal of physical chemistry. A.

Nitrated Confined Imidodiphosphates Enable a Catalytic Asymmetric Oxa-Pictet-Spengler Reaction.

Walter Thiel, Yiying Zheng, Luping Liu, 2016, Journal of the American Chemical Society.

Theoretical investigation into structures and magnetic properties of smaller fullerenes and their heteroanalogues

Walter Thiel, Michael Bühl, Andreas Hirsch, 2001 .

Solvent Boundary Potentials for Hybrid QM/MM Computations Using Classical Drude Oscillators: A Fully Polarizable Model.

Walter Thiel, W. Thiel, E. Boulanger, 2012, Journal of chemical theory and computation.

Competitive solvent-molecule interactions govern primary processes of diphenylcarbene in solvent mixtures

Walter Thiel, Paolo Costa, P. Sokkar, 2016, Nature Communications.

Ab initio helium NMR chemical shifts of endohedral fullerene compounds He@Cn (n = 32−180)

Walter Thiel, Michael Bühl, W. Thiel, 1995 .

Surface Hopping Excited-State Dynamics Study of the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor.

Walter Thiel, Zhenggang Lan, Michael Filatov, 2011, Journal of chemical theory and computation.

Mechanism of olefin metathesis with catalysis by ruthenium carbene complexes: density functional studies on model systems.

Walter Thiel, Michael Bühl, W. Thiel, 2002, Chemistry.

OMx-D: semiempirical methods with orthogonalization and dispersion corrections. Implementation and biochemical application.

Walter Thiel, W. Thiel, T. Tuttle, 2008, Physical chemistry chemical physics : PCCP.

A General Boundary Potential for Hybrid QM/MM Simulations of Solvated Biomolecular Systems.

Walter Thiel, W. Thiel, Tobias Benighaus, 2009, Journal of chemical theory and computation.

Combined quantum mechanical/molecular mechanical study on the pentacoordinated ferric and ferrous cytochrome P450cam complexes.

Walter Thiel, W. Thiel, A. Altun, 2005, The journal of physical chemistry. B.

Smooth solvation method for d-orbital semiempirical calculations of biological reactions. 1. Implementation.

Walter Thiel, Brent A. Gregersen, Darrin M York, 2005, The journal of physical chemistry. B.

Assessing the density functional theory-based multireference configuration interaction (DFT/MRCI) method for transition metal complexes.

Daniel Escudero, Walter Thiel, W. Thiel, 2014, The Journal of chemical physics.

Benchmarks for Electronically Excited States: A Comparison of Noniterative and Iterative Triples Corrections in Linear Response Coupled Cluster Methods: CCSDR(3) versus CC3.

Walter Thiel, Marko Schreiber, Stephan P A Sauer, 2009, Journal of chemical theory and computation.

A combined QM/MM study on the reductive half-reaction of xanthine oxidase: substrate orientation and mechanism.

Walter Thiel, Sebastian Metz, W. Thiel, 2009, Journal of the American Chemical Society.

Importance of MM Polarization in QM/MM Studies of Enzymatic Reactions: Assessment of the QM/MM Drude Oscillator Model.

Walter Thiel, W. Thiel, E. Boulanger, 2017, Journal of chemical theory and computation.

Comparison of semiempirical MO methods for open‐shell systems

Walter Thiel, Colin Thomson, W. Thiel, 1988 .

Theoretical studies on the smallest fullerene: from monomer to oligomers and solid States.

Paul von Ragué Schleyer, Walter Thiel, Thomas Heine, 2004, Chemistry.

Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes.

Sason Shaik, Walter Thiel, Devesh Kumar, 2005, Chemical reviews.

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3.

Walter Thiel, Marko Schreiber, Stephan P A Sauer, 2008, The Journal of chemical physics.

The effect of heme environment on the hydrogen abstraction reaction of camphor in P450cam catalysis: a QM/MM study.

Victor Guallar, Sason Shaik, Walter Thiel, 2006, Journal of the American Chemical Society.

Color tuning in rhodopsins: the mechanism for the spectral shift between bacteriorhodopsin and sensory rhodopsin II.

Klaus Schulten, Thomas Frauenheim, Walter Thiel, 2006, Journal of the American Chemical Society.

Nonadiabatic Excited-State Dynamics with Machine Learning

Walter Thiel, Mario Barbatti, Pavlo O. Dral, 2018, The journal of physical chemistry letters.

Theoretical Perspective on the Structure and Mechanism of Cytochrome P450 Enzymes

Sason Shaik, Walter Thiel, Devesh Kumar, 2005 .

Accurate ab initio vibrational energies of methyl chloride.

Jonathan Tennyson, Walter Thiel, Andrey Yachmenev, 2015, The Journal of chemical physics.

QM/MM Methods for Biomolecular Systems

Walter Thiel, Hans Martin Senn, 2009 .

Enzymatic reactions of triosephosphate isomerase: A theoretical calibration study

Walter Thiel, Christian Lennartz, Frank Terstegen, 2002 .

Learning from Directed Evolution: Further Lessons from Theoretical Investigations into Cooperative Mutations in Lipase Enantioselectivity

Walter Thiel, Andreas Vogel, Karl-Erich Jaeger, 2007, Chembiochem : a European journal of chemical biology.

DL-FIND: an open-source geometry optimizer for atomistic simulations.

Walter Thiel, Paul Sherwood, Johannes Kästner, 2009, The journal of physical chemistry. A.

Comparison of semiempirical and ab initio transition states for organic reactions

Walter Thiel, W. Thiel, S. Schröder, 1985 .

Smooth solvation method for d-orbital semiempirical calculations of biological reactions. 2. Application to transphosphorylation thio effects in solution.

Walter Thiel, Brent A. Gregersen, Darrin M York, 2005, The journal of physical chemistry. B.

Radical Impurity Mechanisms for Helium Incorporation into Buckminsterfullerene

Walter Thiel, Serguei Patchkovskii, S. Patchkovskii, 1997 .

MNDO Study of Large Carbon Clusters

Walter Thiel, Dirk Bakowies, W. Thiel, 1991 .

Ground States of Molecules. XXX. MINDO/3 Study of Reactions of Singlet (1Δg) Oxygen with Carbon-Carbon Double Bonds

Walter Thiel, Michael J. S. Dewar, M. Dewar, 1975 .

Principal active species of horseradish peroxidase, compound I: a hybrid quantum mechanical/molecular mechanical study.

Sason Shaik, Walter Thiel, Shimrit Cohen, 2005, Journal of the American Chemical Society.

Extension of the MNDO formalism tod orbitals: Integral approximations and preliminary numerical results

Walter Thiel, Alexander A. Voityuk, W. Thiel, 1992 .

Extension of MNDO to d Orbitals: Parameters and Results for the Second-Row Elements and for the Zinc Group

Walter Thiel, Alexander A. Voityuk, W. Thiel, 1996 .

Extension of MNDO to d Orbitals: Parameters and Results for the Halogens

Walter Thiel, Alexander A. Voityuk, W. Thiel, 1992 .

A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes

Alexander D. MacKerell, Bernard R Brooks, Walter Thiel, 2018, Molecules.

How Does Helium Get into Buckminsterfullerene

Walter Thiel, Serguei Patchkovskii, S. Patchkovskii, 1996 .

MNDOC Study of Excited States

Walter Thiel, W. Thiel, A. Schweig, 1981 .

A density functional study on the shape of C180 and C240 fullerenes

Walter Thiel, Michael Bühl, Dirk Bakowies, 1995 .

Quantum-chemical study of C84 fullerene isomers

Walter Thiel, Dirk Bakowies, M. Kappes, 1992 .

Computational Catalysis — Past, Present, and Future

Walter Thiel, W. Thiel, 2014 .

Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States.

Walter Thiel, Axel Koslowski, You Lu, 2016, Journal of chemical theory and computation.

The MNDOC method, a correlated version of the MNDO model

Walter Thiel, 1981 .

A Local Pair Natural Orbital Coupled Cluster Study of Rh Catalyzed Asymmetric Olefin Hydrogenation.

Frank Neese, Walter Thiel, Anakuthil Anoop, 2010, Journal of Chemical Theory and Computation.

Combined Quantum Mechanical and Molecular Mechanical Approaches

Walter Thiel, W. Thiel, Tiziana Z. Mordasini, 1998 .

QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic Reaction.

Walter Thiel, Hans Martin Senn, Johannes Kästner, 2006, Journal of chemical theory and computation.

Theoretical study of the vibrational spectra of the transition metal carbonyls M(CO)6 [M=Cr, Mo, W], M(CO)5 [M=Fe, Ru, Os], and M(CO)4 [M=Ni, Pd, Pt]

Walter Thiel, Volker Jonas, W. Thiel, 1995 .

Equilibrium yield for helium incorporation into buckminsterfullerene: Quantum-chemical evaluation

Walter Thiel, Serguei Patchkovskii, S. Patchkovskii, 1997 .

Perspectives on Semiempirical Molecular Orbital Theory

Walter Thiel, W. Thiel, 2007 .

Excited-State Proton Transfer Can Tune the Color of Protein Fluorescent Markers.

Walter Thiel, Mario Barbatti, M. Barbatti, 2015, Chemphyschem : a European journal of chemical physics and physical chemistry.

Hybrid Quantum Mechanics/Molecular Mechanics/Coarse Grained Modeling: A Triple-Resolution Approach for Biomolecular Systems.

Walter Thiel, P. Sokkar, W. Thiel, 2015, Journal of chemical theory and computation.

Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine.

Walter Thiel, Zhenggang Lan, Hans Lischka, 2012, The Journal of chemical physics.

Extension of MNDO to d orbitals: parameters and results for silicon

Walter Thiel, Alexander A. Voityuk, W. Thiel, 1994 .

Quantum mechanical/molecular mechanical study on the mechanism of the enzymatic Baeyer-Villiger reaction.

Walter Thiel, Manfred T Reetz, Iakov Polyak, 2012, Journal of the American Chemical Society.

The Importance of the Active Site Histidine for the Activity of Epoxide‐ or Aziridine‐Based Inhibitors of Cysteine Proteases

Walter Thiel, Bernd Engels, Tanja Schirmeister, 2007, ChemMedChem.

Enzymatic Hydroxylation in p-Hydroxybenzoate Hydroxylase: A Case Study for QM/MM Molecular Dynamics.

Walter Thiel, Hans Martin Senn, Stephan Thiel, 2005, Journal of chemical theory and computation.