Walter Thiel

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2016-2019
Publications (10 Years): 28

Top Topics

Molecular Dynamics

Top Venues

Journal of the American Chemical Society

Journal of chemical theory and computation

The journal of physical chemistry. B

The Journal of chemical physics

This page only lists publications with an associated author ORCID identifier.

Publications

Pavlo O Dral, Xin Wu, Walter Thiel
Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections. Journal of chemical theory and computation 15 (3) (2019)
Jürgen Breidung, Walter Thiel
Equilibrium Structures of the Phosphorus Trihalides PF3 and PCl3, and the Phosphoranes PH3F2, PF5, PCl3F2, and PCl5. The journal of physical chemistry. A 123 (26) (2019)
Jeaphianne P M van Rijn, Andrés M Escorcia, Walter Thiel
QM/MM study of the taxadiene synthase mechanism. Journal of computational chemistry 40 (21) (2019)
Alexandre Guthertz, Markus Leutzsch, Lawrence M Wolf, Puneet Gupta, Stephan M Rummelt, Richard Goddard, Christophe Farès, Walter Thiel, Alois Fürstner
Half-Sandwich Ruthenium Carbene Complexes Link trans-Hydrogenation and gem-Hydrogenation of Internal Alkynes. Journal of the American Chemical Society 140 (8) (2018)
Pavlo O Dral, Mario Barbatti, Walter Thiel
Nonadiabatic Excited-State Dynamics with Machine Learning. The journal of physical chemistry letters 9 (19) (2018)
Pin Xiao, Chun-Xiang Li, Wei-Hai Fang, Ganglong Cui, Walter Thiel
Mechanism of the Visible-Light-Mediated Copper-Catalyzed Coupling Reaction of Phenols and Alkynes. Journal of the American Chemical Society 140 (44) (2018)
Andrés M Escorcia, Jeaphianne P M van Rijn, Gui-Juan Cheng, Patrick Schrepfer, Thomas B Brück, Walter Thiel
Molecular dynamics study of taxadiene synthase catalysis. Journal of computational chemistry 39 (19) (2018)
Pavlo O Dral, Alec Owens, Sergei N Yurchenko, Walter Thiel
Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels. The Journal of chemical physics 146 (24) (2018)
Jie Liu, Axel Koslowski, Walter Thiel
Analytic gradient and derivative couplings for the spin-flip extended configuration interaction singles method: Theory, implementation, and application to proton transfer. The Journal of chemical physics 148 (24) (2018)
Gerhard König, Frank C Pickard, Jing Huang, Walter Thiel, Alexander D MacKerell, Bernard R Brooks, Darrin M York
A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes. Molecules (Basel, Switzerland) 23 (10) (2018)
Gerhard König, Manfred T Reetz, Walter Thiel
1-Butanol as a Solvent for Efficient Extraction of Polar Compounds from Aqueous Medium: Theoretical and Practical Aspects. The journal of physical chemistry. B 122 (27) (2018)
Xin Wu, Pavlo O Dral, Axel Koslowski, Walter Thiel
Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation. Journal of computational chemistry 40 (4) (2018)
Giovanni Bistoni, Iakov Polyak, Manuel Sparta, Walter Thiel, Frank Neese
Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory. Journal of chemical theory and computation 14 (7) (2018)
Jie Liu, Walter Thiel
An efficient implementation of semiempirical quantum-chemical orthogonalization-corrected methods for excited-state dynamics. The Journal of chemical physics 148 (15) (2018)
Yiying Zheng, Walter Thiel
Computational Insights into an Enzyme-Catalyzed [4+2] Cycloaddition. The Journal of organic chemistry 82 (24) (2017)
Lianghu Gu, Lawrence M Wolf, Adam Zieliński, Walter Thiel, Manuel Alcarazo
α-Dicationic Chelating Phosphines: Synthesis and Application to the Hydroarylation of Dienes. Journal of the American Chemical Society 139 (13) (2017)
Bettina D Gliemann, Volker Strauss, Jakob F Hitzenberger, Pavlo O Dral, Frank Hampel, Jean-Paul Gisselbrecht, Thomas Drewello, Walter Thiel, Dirk Michael Guldi, Milan Kivala
Dithiafulvenyl-Extended N-Heterotriangulenes and Their Interaction with C60 : Cooperative Fluorescence. Chemistry (Weinheim an der Bergstrasse, Germany) 23 (50) (2017)
Yuan-Jun Gao, Xue-Ping Chang, Xiang-Yang Liu, Quan-Song Li, Ganglong Cui, Walter Thiel
Excited-State Decay Paths in Tetraphenylethene Derivatives. The journal of physical chemistry. A 121 (13) (2017)
Abir Ganguly, Trung Quan Luong, Oliver Brylski, Michael Dirkmann, David Möller, Simon Ebbinghaus, Frank Schulz, Roland Hermann Alfons Winter, Elsa Sanchez-Garcia, Walter Thiel
Elucidation of the Catalytic Mechanism of a Miniature Zinc Finger Hydrolase. The journal of physical chemistry. B 121 (26) (2017)
Daniele Fazzi, Mario Barbatti, Walter Thiel
Hot and Cold Charge-Transfer Mechanisms in Organic Photovoltaics: Insights into the Excited States of Donor/Acceptor Interfaces. The journal of physical chemistry letters 8 (19) (2017)
Viren Pattni, Tatiana Vasilevskaya, Walter Thiel, Matthias Heyden
Distinct Protein Hydration Water Species Defined by Spatially Resolved Spectra of Intermolecular Vibrations. The journal of physical chemistry. B 121 (31) (2017)
Dragoş-Adrian Roşca, Karin Radkowski, Larry M Wolf, Minal Wagh, Richard Goddard, Walter Thiel, Alois Fürstner
Ruthenium-Catalyzed Alkyne trans-Hydrometalation: Mechanistic Insights and Preparative Implications. Journal of the American Chemical Society 139 (6) (2017)
Xue-Ping Chang, Yuan-Jun Gao, Wei-Hai Fang, Ganglong Cui, Walter Thiel
Quantum Mechanics/Molecular Mechanics Study on the Photoreactions of Dark- and Light-Adapted States of a Blue-Light YtvA LOV Photoreceptor. Angewandte Chemie (International ed. in English) 56 (32) (2017)
Xing Gao, Shuming Bai, Daniele Fazzi, Thomas A Niehaus, Mario Barbatti, Walter Thiel
Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods. Journal of chemical theory and computation 13 (2) (2017)
Abir Ganguly, Walter Thiel, Brian R Crane
Glutamine Amide Flip Elicits Long Distance Allosteric Responses in the LOV Protein Vivid. Journal of the American Chemical Society 139 (8) (2017)
Abir Ganguly, Eliot Boulanger, Walter Thiel
Importance of MM Polarization in QM/MM Studies of Enzymatic Reactions: Assessment of the QM/MM Drude Oscillator Model. Journal of chemical theory and computation 13 (6) (2017)
Jakob Felix Hitzenberger, Pavlo O Dral, Ute Meinhardt, Timothy Clark, Walter Thiel, Milan Kivala, Thomas Drewello
Stability of Odd- Versus Even-Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes. ChemPlusChem 82 (2) (2016)
Jakob Felix Hitzenberger, Pavlo O Dral, Ute Meinhardt, Timothy Clark, Walter Thiel, Milan Kivala, Thomas Drewello
Stability of Odd- Versus Even-Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes. ChemPlusChem 82 (2) (2016)