WT
Walter Thiel
Quantum TheoryComputer SimulationMolecular Dynamics SimulationModels, Chemicalphysics.chem-phModels, Moleculardensity functional calculationsQM/MMreaction mechanismsphotochemistry
On Valency
published · living versionsW_hheava4s·v1 · currentpublished
Vibrational transition moments of CH from first principles
with Sergei N. Yurchenko, Jonathan Tennyson, Robert J. Barber
1 version
Preprints & journals
397 papers in the corpus · 1975–2025Formation of Ruthenium Carbenes by gem-Hydrogen Transfer to Internal Alkynes: Implications for Alkyne trans-Hydrogenation.27478268 · Leutzsch, Markus, Wolf, Larry M, Gupta, Puneet et al.2025 · 46 citationsAngewandte Chemie (Weinheim an der Bergstrasse, Germany). 2015;127(42):12608-12613
Equilibrium Structures of the Phosphorus Trihalides PF3 and PCl3, and the Phosphoranes PH3F2, PF5, PCl3F2, and PCl5.31181157 · Breidung, Jürgen, Thiel, Walter2024 · 13 citationsThe journal of physical chemistry. A. 2019;123(26):5600-5612
Dynamic behaviour of monohaptoallylpalladium species: internal coordination as a driving force in allylic alkylation chemistry.29910865 · Xie, Lan-Gui, Bagutski, Viktor, Audisio, Davide et al.2022 · 10 citationsChemical science. 2015;6(10):5734-5739
Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant.30155032 · Guo, Yanan, Beyle, Franziska E, Bold, Beatrix M et al.2022 · 44 citationsChemical science. 2016;7(6):3879-3891
Rational prioritization strategy allows the design of macrolide derivatives that overcome antibiotic resistance.34750269 · König, Gerhard, Sokkar, Pandian, Pryk, Niclas et al.2021 · 17 citationsProceedings of the National Academy of Sciences of the United States of America. 2021;118(46)
On the convergence of multi-scale free energy simulations.30581251 · König, Gerhard, Brooks, Bernard R, Thiel, Walter et al.2020 · 57 citationsMolecular simulation. 2018;44(13-14):1062-1081
Thermoelectric Properties of Solution-Processed n-Doped Ladder-Type Conducting Polymers.28570788 · Wang, Suhao, Sun, Hengda, Ail, Ujwala et al.2020 · 2 citationsAdvanced materials (Deerfield Beach, Fla.). 2017;29(21)
QM/MM study of the taxadiene synthase mechanism.31062376 · van Rijn, Jeaphianne P M, Escorcia, Andrés M, Thiel, Walter2020 · 26 citationsJournal of computational chemistry. 2019;40(21):1902-1910
Stability of Odd- Versus Even-Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes.31961542 · Hitzenberger, Jakob F, Dral, Pavlo O, Meinhardt, Ute et al.2020 · 0 citationsChemPlusChem. 2017;82(2):163
Stability of Odd- Versus Even-Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes.31961553 · Hitzenberger, Jakob F, Dral, Pavlo O, Meinhardt, Ute et al.2020 · 12 citationsChemPlusChem. 2017;82(2):204-211
Spin effects in pi -nucleus scattering in the region of the Delta (3,3) resonance.10040672 · Tacik, Boschitz, Meier et al.2019 · 40 citationsPhysical review letters. 1989;63(17):1784-1787
The Tetrakis(carbonyl)dioxoosmium(VI) Cation: trans-10649363 · Bernhardt, Willner, Jonas et al.2019 · 35 citationsAngewandte Chemie (International ed. in English). 2000;39(1):168-171
Equilibrium Structure and Spectroscopic Constants of Difluorovinylidene: An ab Initio Study.11148104 · Breidung, Thiel2019 · 22 citationsJournal of molecular spectroscopy. 2001;205(1):28-37
A Density Functional Study of the Rotational Barrier of Tricarbonyl(eta(4)-norbornadiene)iron. Effect of the Torsional Angle on the Carbonyl Stretching Spectra.11669936 · Bühl, Michael, Thiel, Walter2019 · 15 citationsInorganic chemistry. 1997;36(13):2922-2924
Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations.26146493 · Dral, Pavlo O, von Lilienfeld, O Anatole, Thiel, Walter2019 · 114 citationsJournal of chemical theory and computation. 2015;11(5):2120-2125
Corrigendum: Hydroxy-Directed Ruthenium-Catalyzed Alkene/Alkyne Coupling: Increased Scope, Stereochemical Implications, and Mechanistic Rationale.28481459 · Rummelt, Stephan M, Cheng, Gui-Juan, Gupta, Puneet et al.2019 · 13 citationsAngewandte Chemie (International ed. in English). 2017;56(21):5652
Reference Energies in Semiempirical Parametrizations.29160578 · Hicks, Martin G, Thiel, Walter2019 · 11 citationsJournal of computational chemistry. 1986;7(2):213-218
1-Butanol as a Solvent for Efficient Extraction of Polar Compounds from Aqueous Medium: Theoretical and Practical Aspects.29897756 · König, Gerhard, Reetz, Manfred T, Thiel, Walter2019 · 39 citationsThe journal of physical chemistry. B. 2018;122(27):6975-6988
Mechanism of the Visible-Light-Mediated Copper-Catalyzed Coupling Reaction of Phenols and Alkynes.30362731 · Xiao, Pin, Li, Chun-Xiang, Fang, Wei-Hai et al.2019 · 61 citationsJournal of the American Chemical Society. 2018;140(44):15099-15113
Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation.30549072 · Wu, Xin, Dral, Pavlo O, Koslowski, Axel et al.2019 · 10 citationsJournal of computational chemistry. 2019;40(4):638-649
Equilibrium Structure and Spectroscopic Constants of Dichloroethyne: An ab Initio Study9344801 · Breidung, Thiel2019 · 9 citationsJournal of molecular spectroscopy. 1997;185(1):115-22
Ab Initio Calculations and High-Resolution Spectroscopy of the Bending Pentad of SiH2D2 in the 10-16 µm Region.9831496 · Rotger, Boudon, Lavorel et al.2019 · 7 citationsJournal of molecular spectroscopy. 1998;192(2):294-308
Pion scattering from polarized 15N at T pi =164 MeV.9966970 · Meier, Boschitz, Ritt et al.2019 · 19 citationsPhysical review. C, Nuclear physics. 1990;42(5):2222-2230
Measurement of the vector analyzing power iT11 in pi +-6Li9967115 · Ritt, Boschitz, Meier et al.2019 · 33 citationsPhysical review. C, Nuclear physics. 1991;43(2):745-760
Molecular dynamics study of taxadiene synthase catalysis.29450907 · Escorcia, Andrés M, van Rijn, Jeaphianne P M, Cheng, Gui-Juan et al.2019 · 24 citationsJournal of computational chemistry. 2018;39(19):1215-1225
Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections.30735388 · Dral, Pavlo O, Wu, Xin, Thiel, Walter2019 · 90 citationsJournal of chemical theory and computation. 2019;15(3):1743-1760
Catalytic Reductive Pinacol-Type Rearrangement of Unactivated 1,2-Diols through a Concerted, Stereoinvertive Mechanism.28745421 · Drosos, Nikolaos, Cheng, Gui-Juan, Ozkal, Erhan et al.2019 · 25 citationsAngewandte Chemie (International ed. in English). 2017;56(43):13377-13381
Quantum Mechanics/Molecular Mechanics Study on the Photoreactions of Dark- and Light-Adapted States of a Blue-Light YtvA LOV Photoreceptor.28632317 · Chang, Xue-Ping, Gao, Yuan-Jun, Fang, Wei-Hai et al.2019 · 39 citationsAngewandte Chemie (International ed. in English). 2017;56(32):9341-9345
α-Radical Phosphines: Synthesis, Structure, and Reactivity.28544330 · Gu, Lianghu, Zheng, Yiying, Haldón, Estela et al.2019 · 40 citationsAngewandte Chemie (International ed. in English). 2017;56(30):8790-8794
A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes.30347691 · König, Gerhard, Pickard, Frank C, Huang, Jing et al.2019 · 44 citationsMolecules (Basel, Switzerland). 2018;23(10)
Hydroxy-Directed Ruthenium-Catalyzed Alkene/Alkyne Coupling: Increased Scope, Stereochemical Implications, and Mechanistic Rationale.28230310 · Rummelt, Stephan M, Cheng, Gui-Juan, Gupta, Puneet et al.2019 · 47 citationsAngewandte Chemie (International ed. in English). 2017;56(13):3599-3604
Nonadiabatic Excited-State Dynamics with Machine Learning.30200766 · Dral, Pavlo O, Barbatti, Mario, Thiel, Walter2018 · 176 citationsThe journal of physical chemistry letters. 2018;9(19):5660-5663
ExoMol line lists - XXIX. The rotation-vibration spectrum of methyl chloride up to 1200 K1806.03457v1 · A. Owens, A. Yachmenev, W. Thiel et al.2018 · 23 citationsMNRAS, 479, 3002-3010 (2018)
Accurate \textit{ab initio} vibrational energies of methyl chloride1808.05420v1 · Alec Owens, Sergei N. Yurchenko, Andrey Yachmenev et al.2018 · 58 citationsJ. Chem. Phys. 142, 244306 (2015)
A global \textit{ab initio} dipole moment surface for methyl chloride1808.05431v1 · Alec Owens, Sergei N. Yurchenko, Andrey Yachmenev et al.2018 · 20 citationsJ. Quant. Spectrosc. Radiat. Transf. 184, 100 (2016)
Structure-based Sampling and Self-correcting Machine Learning for Accurate Calculations of Potential Energy Surfaces and Vibrational Levels1808.05806v1 · Pavlo O. Dral, Alec Owens, Sergei N. Yurchenko et al.2018 · 169 citationsJ. Chem. Phys. 146, 244108 (2017)
Accurate prediction of H$_3$O$^+$ and D$_3$O$^+$ sensitivity coefficients to probe a variable proton-to-electron mass ratio1808.05422v1 · Alec Owens, Sergei N. Yurchenko, Oleg L. Polyansky et al.2018 · 12 citationsMon. Not. R. Astron. Soc. 454, 2292 (2015)
A global potential energy surface and dipole moment surface for silane1808.05423v1 · Alec Owens, Sergei N. Yurchenko, Andrey Yachmenev et al.2018 · 40 citationsJ. Chem. Phys. 143, 244317 (2015)
Enhanced sensitivity to a possible variation of the proton-to-electron mass ratio in ammonia1808.05425v1 · Alec Owens, Sergei N. Yurchenko, Walter Thiel et al.2018 · 13 citationsPhys. Rev. A 93, 052506 (2016)
The rotation-vibration spectrum of methyl fluoride from first principles1808.04921v1 · Alec Owens, Andrey Yachmenev, Jochen Kupper et al.2018 · 23 citationsPhys. Chem. Chem. Phys., 2018, Advance Article
Competitive solvent-molecule interactions govern primary processes of diphenylcarbene in solvent mixtures.27708264 · Knorr, Johannes, Sokkar, Pandian, Schott, Sebastian et al.2018 · 50 citationsNature communications. 2016;7:12968
The Organocatalytic Approach to Enantiopure 2H- and 3H-Pyrroles: Inhibitors of the Hedgehog Signaling Pathway.27239757 · Kötzner, Lisa, Leutzsch, Markus, Sievers, Sonja et al.2018 · 42 citationsAngewandte Chemie (International ed. in English). 2016;55(27):7693-7
Photoisomerization of Arylazopyrazole Photoswitches: Stereospecific Excited-State Relaxation.27709760 · Wang, Ya-Ting, Liu, Xiang-Yang, Cui, Ganglong et al.2018 · 79 citationsAngewandte Chemie (International ed. in English). 2016;55(45):14009-14013
Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase-2.27140531 · Vasilevskaya, Tatiana, Khrenova, Maria G, Nemukhin, Alexander V et al.2018 · 26 citationsJournal of computational chemistry. 2016;37(19):1801-9
Thermoelectric Properties of Solution-Processed n-Doped Ladder-Type Conducting Polymers.27787927 · Wang, Suhao, Sun, Hengda, Ail, Ujwala et al.2018 · 315 citationsAdvanced materials (Deerfield Beach, Fla.). 2016;28(48):10764-10771
Non-Hermitian surface hopping.28208473 · Gao, Xing, Thiel, Walter2018 · 40 citationsPhysical review. E. 2017;95(1-1):013308
Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory.29883118 · Bistoni, Giovanni, Polyak, Iakov, Sparta, Manuel et al.2018 · 51 citationsJournal of chemical theory and computation. 2018;14(7):3524-3531
Analytic gradient and derivative couplings for the spin-flip extended configuration interaction singles method: Theory, implementation, and application to proton transfer.29960378 · Liu, Jie, Koslowski, Axel, Thiel, Walter2018 · 14 citationsThe Journal of chemical physics. 2018;148(24):244108
An efficient implementation of semiempirical quantum-chemical orthogonalization-corrected methods for excited-state dynamics.29679961 · Liu, Jie, Thiel, Walter2018 · 29 citationsThe Journal of chemical physics. 2018;148(15):154103
Half-Sandwich Ruthenium Carbene Complexes Link trans-Hydrogenation and gem-Hydrogenation of Internal Alkynes.29429344 · Guthertz, Alexandre, Leutzsch, Markus, Wolf, Lawrence M et al.2018 · 150 citationsJournal of the American Chemical Society. 2018;140(8):3156-3169
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