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Walter Thiel, Ph.D. - Publications

Affiliations: 
1999- Chemistry Max Planck Institute for Coal Research, Mülheim an der Ruhr, Nordrhein-Westfalen, Germany 
Website:
http://www.mpg.de/390276/kohlenforschung_wissM3
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Year Citation  Score
2019 Breidung J, Thiel W. Equilibrium Structures of the Phosphorus Trihalides PF and PCl, and the Phosphoranes PHF, PF, PClF, and PCl. The Journal of Physical Chemistry. A. PMID 31181157 DOI: 10.1021/Acs.Jpca.9B04406  0.315
2019 van Rijn JPM, Escorcia AM, Thiel W. QM/MM study of the taxadiene synthase mechanism. Journal of Computational Chemistry. PMID 31062376 DOI: 10.1002/Jcc.25846  0.348
2019 Dral PO, Wu X, Thiel W. Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections. Journal of Chemical Theory and Computation. PMID 30735388 DOI: 10.1021/Acs.Jctc.8B01265  0.681
2019 Bühl M, Thiel W. A Density Functional Study of the Rotational Barrier of Tricarbonyl(eta(4)-norbornadiene)iron. Effect of the Torsional Angle on the Carbonyl Stretching Spectra. Inorganic Chemistry. 36: 2922-2924. PMID 11669936 DOI: 10.1021/Ic961497+  0.317
2018 König G, Brooks BR, Thiel W, York DM. On the convergence of multi-scale free energy simulations. Molecular Simulation. 44: 1062-1081. PMID 30581251 DOI: 10.1080/08927022.2018.1475741  0.311
2018 Wu X, Dral PO, Koslowski A, Thiel W. Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation. Journal of Computational Chemistry. PMID 30549072 DOI: 10.1002/Jcc.25748  0.663
2018 Xiao P, Li CX, Fang WH, Cui G, Thiel W. Mechanism of the Visible-Light-Mediated Copper-Catalyzed Coupling Reaction of Phenols and Alkynes. Journal of the American Chemical Society. PMID 30362731 DOI: 10.1021/Jacs.8B10387  0.366
2018 König G, Pickard FC, Huang J, Thiel W, MacKerell AD, Brooks BR, York DM. 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. PMID 30347691 DOI: 10.3390/Molecules23102695  0.353
2018 Dral PO, Barbatti M, Thiel W. Nonadiabatic Excited-State Dynamics with Machine Learning. The Journal of Physical Chemistry Letters. 5660-5663. PMID 30200766 DOI: 10.1021/Acs.Jpclett.8B02469  0.654
2018 Liu J, Koslowski A, Thiel W. 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: 244108. PMID 29960378 DOI: 10.1063/1.5037081  0.35
2018 Bistoni G, Polyak I, Sparta M, Thiel W, Neese F. Towards accurate QM/MM reaction barriers with large QM regions using Domain Based Pair Natural Orbital Coupled Cluster Theory. Journal of Chemical Theory and Computation. PMID 29883118 DOI: 10.1021/Acs.Jctc.8B00348  0.539
2018 Owens A, Yachmenev A, Küpper J, Yurchenko SN, Thiel W. The rotation-vibration spectrum of methyl fluoride from first principles. Physical Chemistry Chemical Physics : Pccp. PMID 29790517 DOI: 10.1039/C8Cp01721B  0.374
2018 Liu J, Thiel W. An efficient implementation of semiempirical quantum-chemical orthogonalization-corrected methods for excited-state dynamics. The Journal of Chemical Physics. 148: 154103. PMID 29679961 DOI: 10.1063/1.5022466  0.342
2018 Armengol P, Spörkel L, Gelabert R, Moreno M, Thiel W, Lluch JM. Ultrafast action chemistry in slow motion: atomistic description of the excitation and fluorescence processes in an archetypal fluorescent protein. Physical Chemistry Chemical Physics : Pccp. PMID 29620123 DOI: 10.1039/C8Cp00371H  0.318
2018 Escorcia AM, van Rijn JPM, Cheng GJ, Schrepfer P, Brück TB, Thiel W. Molecular dynamics study of taxadiene synthase catalysis. Journal of Computational Chemistry. PMID 29450907 DOI: 10.1002/Jcc.25184  0.315
2018 Guthertz A, Leutzsch M, Wolf LM, Gupta P, Rummelt SM, Goddard R, Farès C, Thiel W, Fürstner A. Half-Sandwich Ruthenium Carbene Complexes Link trans-Hydrogenation and gem-Hydrogenation of Internal Alkynes. Journal of the American Chemical Society. PMID 29429344 DOI: 10.1021/Jacs.8B00665  0.576
2018 Owens A, Yachmenev A, Thiel W, Fateev A, Tennyson J, Yurchenko SN. ExoMol line lists – XXIX. The rotation-vibration spectrum of methyl chloride up to 1200 K Monthly Notices of the Royal Astronomical Society. 479: 3002-3010. DOI: 10.1093/Mnras/Sty1542  0.307
2018 Breidung J, Thiel W. Equilibrium Structures of Pyrazine, s-Triazine, and s-Tetrazine The Journal of Physical Chemistry C. 123: 7940-7951. DOI: 10.1021/Acs.Jpcc.8B07326  0.336
2018 Tuna D, Spörkel L, Barbatti M, Thiel W. Nonadiabatic dynamics simulations of photoexcited urocanic acid Chemical Physics. 515: 521-534. DOI: 10.1016/J.Chemphys.2018.09.036  0.353
2017 Hitzenberger JF, Dral PO, Meinhardt U, Clark T, Thiel W, Kivala M, Drewello T. Stability of Odd- Versus Even-Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes. Chempluschem. 82: 204-211. PMID 31961553 DOI: 10.1002/Cplu.201600416  0.698
2017 Hitzenberger JF, Dral PO, Meinhardt U, Clark T, Thiel W, Kivala M, Drewello T. Stability of Odd- Versus Even-Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes. Chempluschem. 82: 163. PMID 31961542 DOI: 10.1002/cplu.201600596  0.688
2017 Zheng Y, Thiel W. Computational Insights into an Enzyme-Catalyzed [4+2] Cycloaddition. The Journal of Organic Chemistry. PMID 29131960 DOI: 10.1021/Acs.Joc.7B02794  0.343
2017 Fazzi D, Barbatti M, Thiel W. Hot and Cold Charge Transfer Mechanisms in Organic Photovoltaics: Insights Into the Excited States of Donor/Acceptor Interfaces. The Journal of Physical Chemistry Letters. PMID 28903560 DOI: 10.1021/Acs.Jpclett.7B02144  0.305
2017 Dral PO, Owens A, Yurchenko SN, Thiel W. Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels. The Journal of Chemical Physics. 146: 244108. PMID 28668062 DOI: 10.1063/1.4989536  0.662
2017 Ganguly A, Luong TQ, Brylski O, Dirkmann M, Möller D, Ebbinghaus S, Schulz F, Winter R, Sanchez-Garcia E, Thiel W. Elucidation of the Catalytic Mechanism of a Miniature Zinc Finger Hydrolase. The Journal of Physical Chemistry. B. PMID 28648071 DOI: 10.1021/Acs.Jpcb.7B05027  0.331
2017 Pattni VS, Vasilevskaya T, Thiel W, Heyden M. Distinct Protein Hydration Water Species Defined by Spatially Resolved Spectra of Intermolecular Vibrations. The Journal of Physical Chemistry. B. PMID 28636363 DOI: 10.1021/Acs.Jpcb.7B03966  0.646
2017 Gliemann BD, Strauss V, Hitzenberger JF, Dral PO, Hampel F, Gisselbrecht JP, Drewello T, Thiel W, Guldi DM, Kivala M. Dithiafulvenyl-Extended N-Heterotriangulenes and Their Interaction with C60: Cooperative Fluorescence. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28574611 DOI: 10.1002/Chem.201701625  0.656
2017 Ganguly A, Boulanger E, Thiel W. 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. PMID 28437096 DOI: 10.1021/Acs.Jctc.7B00016  0.602
2017 Gu L, Wolf LM, Zieliński A, Thiel W, Alcarazo M. α-Dicationic Chelating Phosphines: Synthesis and Application to the Hydroarylation of Dienes. Journal of the American Chemical Society. PMID 28322057 DOI: 10.1021/Jacs.7B01441  0.57
2017 Gao YJ, Chang XP, Liu XY, Li QS, Cui G, Thiel W. Excited-State Decay Paths in Tetraphenylethene Derivatives. The Journal of Physical Chemistry. A. PMID 28318255 DOI: 10.1021/Acs.Jpca.7B00197  0.34
2017 Rummelt SM, Cheng GJ, Gupta P, Thiel W, Fürstner A. Hydroxy-Directed Ruthenium-Catalyzed Alkene/Alkyne Coupling: Increased Scope, Stereochemical Implications, and Mechanistic Rationale. Angewandte Chemie (International Ed. in English). PMID 28230310 DOI: 10.1002/Anie.201700342  0.311
2017 Roşca DA, Radkowski K, Wolf LM, Wagh M, Goddard R, Thiel W, Fürstner A. Ruthenium-Catalyzed Alkyne trans-Hydrometalation: Mechanistic Insights and Preparative Implications. Journal of the American Chemical Society. PMID 28169542 DOI: 10.1021/Jacs.6B12517  0.603
2017 Ganguly A, Thiel W, Crane BR. A glutamine amide flip elicits long distance allosteric responses in the LOV protein Vivid. Journal of the American Chemical Society. PMID 28145707 DOI: 10.1021/Jacs.6B10701  0.326
2017 Owens A, Yachmenev A, Thiel W, Tennyson J, Yurchenko SN. ExoMol line lists – XXII. The rotation-vibration spectrum of silane up to 1200 K Monthly Notices of the Royal Astronomical Society. 471: 5025-5032. DOI: 10.1093/Mnras/Stx1952  0.309
2017 Gu L, Wolf LM, Thiel W, W. Lehmann C, Alcarazo M. Reductive Elimination of C6F5–C6F5 from Pd(II) Complexes: Influence of α-Dicationic Chelating Phosphines Organometallics. 37: 665-672. DOI: 10.1021/Acs.Organomet.7B00418  0.545
2016 Guo Y, Beyle FE, Bold BM, Watanabe HC, Koslowski A, Thiel W, Hegemann P, Marazzi M, Elstner M. Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant. Chemical Science. 7: 3879-3891. PMID 30155032 DOI: 10.1039/C6Sc00468G  0.329
2016 Gao X, Bai S, Fazzi D, Niehaus T, Barbatti M, Thiel W. Evaluation of spin-orbit couplings with linear-response TDDFT, TDA, and TD-DFTB. Journal of Chemical Theory and Computation. PMID 27959528 DOI: 10.1021/Acs.Jctc.6B00915  0.318
2016 Kahmann S, Fazzi D, Matt GJ, Thiel W, Loi MA, Brabec CJ. Polarons in Narrow Band-Gap Polymers Probed over the Entire IR Range: A Joint Experimental and Theoretical Investigation. The Journal of Physical Chemistry Letters. PMID 27749079 DOI: 10.1021/Acs.Jpclett.6B02083  0.314
2016 Wang YT, Liu XY, Cui G, Fang WH, Thiel W. Photoisomerization of Arylazopyrazole Photoswitches: Stereospecific Excited-State Relaxation. Angewandte Chemie (International Ed. in English). PMID 27709760 DOI: 10.1002/Anie.201607373  0.305
2016 Knorr J, Sokkar P, Schott S, Costa P, Thiel W, Sander W, Sanchez-Garcia E, Nuernberger P. Competitive solvent-molecule interactions govern primary processes of diphenylcarbene in solvent mixtures. Nature Communications. 7: 12968. PMID 27708264 DOI: 10.1038/Ncomms12968  0.337
2016 Owens A, Yurchenko SN, Yachmenev A, Tennyson J, Thiel W. A highly accurate ab initio potential energy surface for methane. The Journal of Chemical Physics. 145: 104305. PMID 27634258 DOI: 10.1063/1.4962261  0.385
2016 König G, Pickard FC, Huang J, Simmonett AC, Tofoleanu F, Lee J, Dral PO, Prasad S, Jones M, Shao Y, Thiel W, Brooks BR. 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. Journal of Computer-Aided Molecular Design. PMID 27577746 DOI: 10.1007/S10822-016-9936-X  0.689
2016 Ganguly A, Manahan CC, Top D, Yee EF, Lin C, Young MW, Thiel W, Crane BR. Changes in active site histidine hydrogen bonding trigger cryptochrome activation. Proceedings of the National Academy of Sciences of the United States of America. PMID 27551082 DOI: 10.1073/Pnas.1606610113  0.313
2016 Chang XP, Zheng Y, Cui G, Fang WH, Thiel W. Photocycloaddition reaction of atropisomeric maleimides: mechanism and selectivity. Physical Chemistry Chemical Physics : Pccp. PMID 27545206 DOI: 10.1039/C6Cp04919B  0.357
2016 Das S, Liu L, Zheng Y, Alachraf MW, Thiel W, De CK, List B. Nitrated Confined Imidodiphosphates Enable a Catalytic Asymmetric Oxa-Pictet-Spengler Reaction. Journal of the American Chemical Society. PMID 27457383 DOI: 10.1021/Jacs.6B06626  0.304
2016 Vasilevskaya T, Thiel W. Periodic boundary conditions in QM/MM calculations: Implementation and tests. Journal of Chemical Theory and Computation. PMID 27420296 DOI: 10.1021/Acs.Jctc.6B00269  0.352
2016 Tuna D, Lu Y, Koslowski A, Thiel W. Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States. Journal of Chemical Theory and Computation. PMID 27380455 DOI: 10.1021/Acs.Jctc.6B00403  0.341
2016 Dube JW, Zheng Y, Thiel W, Alcarazo M. α-Cationic Arsines: Synthesis, Structure, Reactivity, and Applications. Journal of the American Chemical Society. PMID 27214007 DOI: 10.1021/Jacs.6B03500  0.314
2016 Vasilevskaya T, Khrenova MG, Nemukhin AV, Thiel W. Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase-2. Journal of Computational Chemistry. PMID 27140531 DOI: 10.1002/Jcc.24395  0.367
2016 Dral PO, Wu X, Spoerkel L, Koslowski A, Thiel W. Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties. Journal of Chemical Theory and Computation. PMID 26771261 DOI: 10.1021/Acs.Jctc.5B01047  0.67
2016 Dral PO, Wu X, Spoerkel L, Koslowski A, Weber W, Steiger R, Scholten M, Thiel W. Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters. Journal of Chemical Theory and Computation. PMID 26771204 DOI: 10.1021/Acs.Jctc.5B01046  0.736
2016 Henkel S, Costa P, Klute L, Sokkar P, Fernández-Oliva M, Thiel W, Sanchez-Garcia E, Sander W. Switching the Spin State of Diphenylcarbene via Halogen Bonding. Journal of the American Chemical Society. PMID 26762326 DOI: 10.1021/Jacs.5B12726  0.341
2016 Liu XY, Chang XP, Xia SH, Cui G, Thiel W. Excited-State Proton-Transfer-Induced Trapping Enhances the Fluorescence Emission of Locked GFP Chromophore. Journal of Chemical Theory and Computation. PMID 26744782 DOI: 10.1021/Acs.Jctc.5B00894  0.321
2016 Owens A, Yurchenko SN, Thiel W, Špirko V. Enhanced sensitivity to a possible variation of the proton-to-electron mass ratio in ammonia Physical Review a - Atomic, Molecular, and Optical Physics. 93. DOI: 10.1103/Physreva.93.052506  0.33
2016 Escorcia AM, Sen K, Daza MC, Doerr M, Thiel W. Quantum Mechanics/Molecular Mechanics Insights into the Enantioselectivity of the O-Acetylation of (R,S)-Propranolol Catalyzed by Candida antarctica Lipase B Acs Catalysis. 7: 115-127. DOI: 10.1021/Acscatal.6B02310  0.352
2016 Boess E, Wolf LM, Malakar S, Salamone M, Bietti M, Thiel W, Klussmann M. Competitive Hydrogen Atom Transfer to Oxyl- and Peroxyl Radicals in the Cu-Catalyzed Oxidative Coupling of N-Aryl Tetrahydroisoquinolines Using tert-Butyl Hydroperoxide Acs Catalysis. 6: 3253-3261. DOI: 10.1021/Acscatal.6B00944  0.587
2016 Owens A, Yurchenko SN, Yachmenev A, Tennyson J, Thiel W. A global ab initio dipole moment surface for methyl chloride Journal of Quantitative Spectroscopy and Radiative Transfer. 184: 100-110. DOI: 10.1016/J.Jqsrt.2016.06.037  0.337
2016 Heggen B, Thiel W. Theoretical investigation on the mechanism of iron catalyzed cross coupling reactions via ferrate intermediates Journal of Organometallic Chemistry. 804: 42-47. DOI: 10.1016/J.Jorganchem.2015.12.026  0.318
2016 Hitzenberger JF, Dral PO, Meinhardt U, Clark T, Thiel W, Kivala M, Drewello T. Cover Picture: Stability of Odd- Versus Even-Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes (ChemPlusChem 2/2017) Chempluschem. 82: 161-161. DOI: 10.1002/Cplu.201600597  0.681
2016 Lombeck F, Komber H, Fazzi D, Nava D, Kuhlmann J, Stegerer D, Strassel K, Brandt J, Mendaza ADdZ, Müller C, Thiel W, Caironi M, Friend R, Sommer M. On the Effect of Prevalent Carbazole Homocoupling Defects on the Photovoltaic Performance of PCDTBT:PC71BM Solar Cells Advanced Energy Materials. 6: 1601232. DOI: 10.1002/Aenm.201601232  0.308
2015 Xie LG, Bagutski V, Audisio D, Wolf LM, Schmidts V, Hofmann K, Wirtz C, Thiel W, Thiele CM, Maulide N. Dynamic behaviour of monohaptoallylpalladium species: internal coordination as a driving force in allylic alkylation chemistry. Chemical Science. 6: 5734-5739. PMID 29910865 DOI: 10.1039/C5Sc01867F  0.573
2015 Leutzsch M, Wolf LM, Gupta P, Fuchs M, Thiel W, Farès C, Fürstner A. Formation of Ruthenium Carbenes by gem-Hydrogen Transfer to Internal Alkynes: Implications for Alkyne trans-Hydrogenation. Angewandte Chemie (Weinheim An Der Bergstrasse, Germany). 127: 12608-12613. PMID 27478268 DOI: 10.1002/ange.201506075  0.541
2015 Owens A, Yurchenko SN, Yachmenev A, Thiel W. A global potential energy surface and dipole moment surface for silane. The Journal of Chemical Physics. 143: 244317. PMID 26723681 DOI: 10.1063/1.4938563  0.377
2015 Senn HM, Thiel S, Thiel W. Enzymatic Hydroxylation in p-Hydroxybenzoate Hydroxylase:  A Case Study for QM/MM Molecular Dynamics. Journal of Chemical Theory and Computation. 1: 494-505. PMID 26641516 DOI: 10.1021/Ct049844P  0.357
2015 Kästner J, Thiel S, Senn HM, Sherwood P, Thiel W. Exploiting QM/MM Capabilities in Geometry Optimization:  A Microiterative Approach Using Electrostatic Embedding. Journal of Chemical Theory and Computation. 3: 1064-72. PMID 26627425 DOI: 10.1021/Ct600346P  0.338
2015 Kästner J, Senn HM, Thiel S, Otte N, Thiel W. QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling:  Application to an Enzymatic Reaction. Journal of Chemical Theory and Computation. 2: 452-61. PMID 26626532 DOI: 10.1021/Ct050252W  0.36
2015 Benighaus T, Thiel W. Efficiency and Accuracy of the Generalized Solvent Boundary Potential for Hybrid QM/MM Simulations: Implementation for Semiempirical Hamiltonians. Journal of Chemical Theory and Computation. 4: 1600-9. PMID 26620166 DOI: 10.1021/Ct800193A  0.322
2015 Silva-Junior MR, Thiel W. Benchmark of Electronically Excited States for Semiempirical Methods: MNDO, AM1, PM3, OM1, OM2, OM3, INDO/S, and INDO/S2. Journal of Chemical Theory and Computation. 6: 1546-64. PMID 26615690 DOI: 10.1021/Ct100030J  0.375
2015 Benighaus T, Thiel W. A General Boundary Potential for Hybrid QM/MM Simulations of Solvated Biomolecular Systems. Journal of Chemical Theory and Computation. 5: 3114-28. PMID 26609991 DOI: 10.1021/Ct900437B  0.378
2015 Sokkar P, Boulanger E, Thiel W, Sanchez-Garcia E. Hybrid Quantum Mechanics/Molecular Mechanics/Coarse Grained Modeling: A Triple-Resolution Approach for Biomolecular Systems. Journal of Chemical Theory and Computation. 11: 1809-18. PMID 26574388 DOI: 10.1021/Ct500956U  0.633
2015 Buchner F, Heggen B, Ritze HH, Thiel W, Lübcke A. Excited-state dynamics of guanosine in aqueous solution revealed by time-resolved photoelectron spectroscopy: experiment and theory. Physical Chemistry Chemical Physics : Pccp. PMID 26569639 DOI: 10.1039/C5Cp04394H  0.326
2015 Heggen B, Patil M, Thiel W. Cyclization of an α, β-Unsaturated hydrazone catalyzed by a BINOL-phosphoric acid: Pericyclic or not? Journal of Computational Chemistry. PMID 26373256 DOI: 10.1002/Jcc.24044  0.357
2015 Mancini DT, Sen K, Barbatti M, Thiel W, Ramalho TC. Excited-State Proton Transfer Can Tune the Color of Protein Fluorescent Markers. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 26333875 DOI: 10.1002/Cphc.201500744  0.303
2015 Leutzsch M, Wolf LM, Gupta P, Fuchs M, Thiel W, Farès C, Fürstner A. Formation of Ruthenium Carbenes by gem-Hydrogen Transfer to Internal Alkynes: Implications for Alkyne trans-Hydrogenation. Angewandte Chemie (International Ed. in English). 54: 12431-6. PMID 26332643 DOI: 10.1002/Anie.201506075  0.586
2015 Götze JP, Karasulu B, Patil M, Thiel W. Vibrational relaxation as the driving force for wavelength conversion in the peridinin-chlorophyll a-protein. Biochimica Et Biophysica Acta. PMID 26231454 DOI: 10.1016/J.Bbabio.2015.07.011  0.372
2015 Ilg MK, Wolf LM, Mantilli L, Farès C, Thiel W, Fürstner A. A Striking Case of Enantioinversion in Gold Catalysis and Its Probable Origins. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26211656 DOI: 10.1002/Chem.201502160  0.566
2015 Dral PO, von Lilienfeld OA, Thiel W. Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations. Journal of Chemical Theory and Computation. 11: 2120-2125. PMID 26146493 DOI: 10.1021/Acs.Jctc.5B00141  0.666
2015 Owens A, Yurchenko SN, Yachmenev A, Tennyson J, Thiel W. Accurate ab initio vibrational energies of methyl chloride. The Journal of Chemical Physics. 142: 244306. PMID 26133427 DOI: 10.1063/1.4922890  0.371
2015 Vasilevskaya T, Khrenova MG, Nemukhin AV, Thiel W. Mechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modeling. Journal of Computational Chemistry. 36: 1621-30. PMID 26132652 DOI: 10.1002/Jcc.23977  0.376
2015 Willwacher J, Heggen B, Wirtz C, Thiel W, Fürstner A. Total Synthesis, Stereochemical Revision, and Biological Reassessment of Mandelalide A: Chemical Mimicry of Intrafamily Relationships. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26094957 DOI: 10.1002/Chem.201501491  0.323
2015 Huix-Rotllant M, Nikiforov A, Thiel W, Filatov M. Description of Conical Intersections with Density Functional Methods. Topics in Current Chemistry. PMID 25896441 DOI: 10.1007/128_2015_631  0.361
2015 Loerbroks C, Heimermann A, Thiel W. Solvents effects on the mechanism of cellulose hydrolysis: A QM/MM study. Journal of Computational Chemistry. 36: 1114-23. PMID 25809959 DOI: 10.1002/Jcc.23898  0.364
2015 Fazzi D, Barbatti M, Thiel W. Modeling ultrafast exciton deactivation in oligothiophenes via nonadiabatic dynamics. Physical Chemistry Chemical Physics : Pccp. 17: 7787-99. PMID 25714233 DOI: 10.1039/C5Cp00019J  0.337
2015 Xia SH, Xie BB, Fang Q, Cui G, Thiel W. Excited-state intramolecular proton transfer to carbon atoms: nonadiabatic surface-hopping dynamics simulations. Physical Chemistry Chemical Physics : Pccp. 17: 9687-97. PMID 25711992 DOI: 10.1039/C5Cp00101C  0.366
2015 Loerbroks C, Boulanger E, Thiel W. Solvent influence on cellulose 1,4-β-glycosidic bond cleavage: a molecular dynamics and metadynamics study. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 5477-87. PMID 25689773 DOI: 10.1002/Chem.201405507  0.615
2015 Chang XP, Cui G, Fang WH, Thiel W. Mechanism for the nonadiabatic photooxidation of benzene to phenol: orientation-dependent proton-coupled electron transfer. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 16: 933-7. PMID 25630997 DOI: 10.1002/Cphc.201402897  0.366
2015 Holle S, Escudero D, Inés B, Rust J, Thiel W, Alcarazo M. On the reactivity of tetrakis(trifluoromethyl)cyclopentadienone towards carbon-based Lewis bases. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 2744-9. PMID 25504921 DOI: 10.1002/Chem.201405418  0.309
2015 Spörkel L, Jankowska J, Thiel W. Photoswitching of salicylidene methylamine: a theoretical photodynamics study. The Journal of Physical Chemistry. B. 119: 2702-10. PMID 25341075 DOI: 10.1021/Jp5095678  0.343
2015 Karasulu B, Thiel W. Photoinduced intramolecular charge transfer in an electronically modified flavin derivative: roseoflavin. The Journal of Physical Chemistry. B. 119: 928-43. PMID 25214319 DOI: 10.1021/Jp506101X  0.366
2015 Owens A, Yurchenko SN, Thiel W, Špirko V. Accurate prediction of the ammonia probes of a variable proton-to-electron mass ratio Monthly Notices of the Royal Astronomical Society. 450: 3191-3200. DOI: 10.1093/Mnras/Stv869  0.339
2015 Owens A, Yurchenko SN, Polyansky OL, Ovsyannikov RI, Thiel W, Špirko V. Accurate prediction of H3O+and D3O+sensitivity coefficients to probe a variable proton-to-electron mass ratio Monthly Notices of the Royal Astronomical Society. 454: 2292-2298. DOI: 10.1093/Mnras/Stv2023  0.334
2015 Sauer SPA, Pitzner-Frydendahl HF, Buse M, Jensen HJA, Thiel W. Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths Molecular Physics. 113: 2026-2045. DOI: 10.1080/00268976.2015.1048320  0.353
2015 Xie LG, Bagutski V, Audisio D, Wolf LM, Schmidts V, Hofmann K, Wirtz C, Thiel W, Thiele CM, Maulide N. Dynamic behaviour of monohaptoallylpalladium species: Internal coordination as a driving force in allylic alkylation chemistry Chemical Science. 6: 5734-5739. DOI: 10.1039/c5sc01867f  0.484
2015 Sokkar P, Boulanger E, Thiel W, Sanchez-Garcia E. Hybrid quantum mechanics/molecular mechanics/coarse grained modeling: A triple-resolution approach for biomolecular systems Journal of Chemical Theory and Computation. 11: 1809-1818. DOI: 10.1021/ct500956u  0.538
2015 Karasulu B, Thiel W. Amine oxidation mediated by N-methyltryptophan oxidase: Computational insights into the mechanism, role of active-site residues, and covalent flavin binding Acs Catalysis. 5: 1227-1239. DOI: 10.1021/Cs501694Q  0.33
2015 Ceausu-Velcescu A, Pracna P, Breidung J, Thiel W, Badaoui M. The v4 = 1 and v4 = 2 rovibrational levels of PF3 revisited: New solutions for old topics Journal of Molecular Spectroscopy. 316: 11-21. DOI: 10.1016/J.Jms.2015.07.004  0.331
2015 Patil M, Thiel W. Mechanism of Ylide Transfer to -Carbonyl Compounds: Density Functional Calculations European Journal of Organic Chemistry. DOI: 10.1002/Ejoc.201501073  0.324
2015 Leutzsch M, Wolf LM, Gupta P, Fuchs M, Thiel W, Farès C, Fürstner A. Inside Cover: Formation of Ruthenium Carbenes bygem-Hydrogen Transfer to Internal Alkynes: Implications for Alkynetrans-Hydrogenation (Angew. Chem. Int. Ed. 42/2015) Angewandte Chemie International Edition. 54: 12180-12180. DOI: 10.1002/Anie.201508274  0.544
2015 Leutzsch M, Wolf LM, Gupta P, Fuchs M, Thiel W, Farès C, Fürstner A. Innentitelbild: Formation of Ruthenium Carbenes bygem-Hydrogen Transfer to Internal Alkynes: Implications for Alkynetrans-Hydrogenation (Angew. Chem. 42/2015) Angewandte Chemie. 127: 12348-12348. DOI: 10.1002/Ange.201508274  0.543
2014 Altun A, Breidung J, Neese F, Thiel W. Correlated Ab Initio and Density Functional Studies on H2 Activation by FeO(.). Journal of Chemical Theory and Computation. 10: 3807-20. PMID 26588526 DOI: 10.1021/Ct500522D  0.513
2014 Karasulu B, Götze JP, Thiel W. Assessment of Franck-Condon Methods for Computing Vibrationally Broadened UV-vis Absorption Spectra of Flavin Derivatives: Riboflavin, Roseoflavin, and 5-Thioflavin. Journal of Chemical Theory and Computation. 10: 5549-66. PMID 26583238 DOI: 10.1021/Ct500830A  0.361
2014 Boulanger E, Thiel W. Toward QM/MM Simulation of Enzymatic Reactions with the Drude Oscillator Polarizable Force Field. Journal of Chemical Theory and Computation. 10: 1795-809. PMID 26580386 DOI: 10.1021/Ct401095K  0.632
2014 Cui G, Thiel W. Intersystem Crossing Enables 4-Thiothymidine to Act as a Photosensitizer in Photodynamic Therapy: An Ab Initio QM/MM Study. The Journal of Physical Chemistry Letters. 5: 2682-7. PMID 26277963 DOI: 10.1021/Jz501159J  0.387
2014 Escudero D, Thiel W. Exploring the triplet excited state potential energy surfaces of a cyclometalated Pt(II) complex: is there non-Kasha emissive behavior? Inorganic Chemistry. 53: 11015-9. PMID 25290077 DOI: 10.1021/Ic501430X  0.324
2014 Nikiforov A, Gamez JA, Thiel W, Huix-Rotllant M, Filatov M. Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules Journal of Chemical Physics. 141. PMID 25273427 DOI: 10.1063/1.4896372  0.381
2014 Cui G, Thiel W. Generalized trajectory surface-hopping method for internal conversion and intersystem crossing. The Journal of Chemical Physics. 141: 124101. PMID 25273406 DOI: 10.1063/1.4894849  0.344
2014 Wolf LM, Thiel W. Origin of inversion versus retention in the oxidative addition of 3-chloro-cyclopentene to Pd(0)L(n). The Journal of Organic Chemistry. 79: 12136-47. PMID 25268877 DOI: 10.1021/Jo5020068  0.558
2014 Götze JP, Kröner D, Banerjee S, Karasulu B, Thiel W. Carotenoids as a shortcut for chlorophyll Soret-to-Q band energy flow. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 3392-401. PMID 25179982 DOI: 10.1002/Cphc.201402233  0.326
2014 Escudero D, Thiel W. Assessing the density functional theory-based multireference configuration interaction (DFT/MRCI) method for transition metal complexes. The Journal of Chemical Physics. 140: 194105. PMID 24852528 DOI: 10.1063/1.4875810  0.376
2014 Saito T, Thiel W. Quantum mechanics/molecular mechanics study of oxygen binding in hemocyanin. The Journal of Physical Chemistry. B. 118: 5034-43. PMID 24762083 DOI: 10.1021/Jp5003885  0.369
2014 Sen K, Thiel W. Role of two alternate water networks in Compound I formation in P450eryF. The Journal of Physical Chemistry. B. 118: 2810-20. PMID 24564366 DOI: 10.1021/Jp411272H  0.317
2014 Marian CM, Nakagawa S, Rai-Constapel V, Karasulu B, Thiel W. Photophysics of flavin derivatives absorbing in the blue-green region: thioflavins as potential cofactors of photoswitches. The Journal of Physical Chemistry. B. 118: 1743-53. PMID 24479961 DOI: 10.1021/Jp4098233  0.337
2014 Spörkel L, Cui G, Koslowski A, Thiel W. Nonequilibrium H/D isotope effects from trajectory-based nonadiabatic dynamics. The Journal of Physical Chemistry. A. 118: 152-7. PMID 24328181 DOI: 10.1021/Jp4120749  0.333
2014 Seidel G, Gabor B, Goddard R, Heggen B, Thiel W, Fürstner A. Gold carbenoids: lessons learnt from a transmetalation approach. Angewandte Chemie (International Ed. in English). 53: 879-82. PMID 24285430 DOI: 10.1002/Anie.201308842  0.301
2014 Altun A, Breidung J, Neese F, Thiel W. Correlated ab initio and density functional studies on H2activation by FeO+ Journal of Chemical Theory and Computation. 10: 3807-3820. DOI: 10.1021/ct500522d  0.371
2014 Boulanger E, Thiel W. Toward QM/MM simulation of enzymatic reactions with the drude oscillator polarizable force field Journal of Chemical Theory and Computation. 10: 1795-1809. DOI: 10.1021/ct401095k  0.543
2014 Luzio A, Fazzi D, Nübling F, Matsidik R, Straub A, Komber H, Giussani E, Watkins SE, Barbatti M, Thiel W, Gann E, Thomsen L, McNeill CR, Caironi M, Sommer M. Structure-function relationships of high-electron mobility naphthalene diimide copolymers prepared via direct arylation Chemistry of Materials. 26: 6233-6240. DOI: 10.1021/Cm503033J  0.325
2014 Sen K, Crespo-Otero R, Thiel W, Barbatti M. Electronic structure of fullerene-squaraine complexes for photovoltaic devices Computational and Theoretical Chemistry. 1040: 237-242. DOI: 10.1016/J.Comptc.2014.02.024  0.33
2014 Thiel W. Semiempirical quantum-chemical methods Wiley Interdisciplinary Reviews: Computational Molecular Science. 4: 145-157. DOI: 10.1002/Wcms.1161  0.318
2014 Loerbroks C, Böker B, Cordes J, Barrett AGM, Thiel W. Spiroaminals - crystal structure and computational investigation of conformational preferences and tautomerization reactions European Journal of Organic Chemistry. DOI: 10.1002/Ejoc.201402576  0.345
2013 Grebner C, Kästner J, Thiel W, Engels B. A New Tabu-Search-Based Algorithm for Solvation of Proteins. Journal of Chemical Theory and Computation. 9: 814-21. PMID 26589073 DOI: 10.1021/Ct300898D  0.3
2013 Sen K, Crespo-Otero R, Weingart O, Thiel W, Barbatti M. Interfacial States in Donor-Acceptor Organic Heterojunctions: Computational Insights into Thiophene-Oligomer/Fullerene Junctions. Journal of Chemical Theory and Computation. 9: 533-42. PMID 26589052 DOI: 10.1021/Ct300844Y  0.343
2013 Wu X, Thiel W, Pezeshki S, Lin H. Specific Reaction Path Hamiltonian for Proton Transfer in Water: Reparameterized Semiempirical Models. Journal of Chemical Theory and Computation. 9: 2672-86. PMID 26583861 DOI: 10.1021/Ct400224N  0.46
2013 Götze JP, Karasulu B, Thiel W. Computing UV/vis spectra from the adiabatic and vertical Franck-Condon schemes with the use of Cartesian and internal coordinates. The Journal of Chemical Physics. 139: 234108. PMID 24359353 DOI: 10.1063/1.4844055  0.35
2013 Carreras J, Gopakumar G, Gu L, Gu L, Gimeno A, Linowski P, Petuškova J, Thiel W, Alcarazo M. Polycationic ligands in gold catalysis: synthesis and applications of extremely π-acidic catalysts. Journal of the American Chemical Society. 135: 18815-23. PMID 24308636 DOI: 10.1021/Ja411146X  0.301
2013 Yachmenev A, Polyak I, Thiel W. Theoretical rotation-vibration spectrum of thioformaldehyde. The Journal of Chemical Physics. 139: 204308. PMID 24289355 DOI: 10.1063/1.4832322  0.373
2013 Loerbroks C, Rinaldi R, Thiel W. The electronic nature of the 1,4-β-glycosidic bond and its chemical environment: DFT insights into cellulose chemistry. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 16282-94. PMID 24136817 DOI: 10.1002/Chem.201301366  0.315
2013 Escudero D, Heuser E, Meier RJ, Schäferling M, Thiel W, Holder E. Unveiling photodeactivation pathways for a new iridium(III) cyclometalated complex. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 15639-44. PMID 24123529 DOI: 10.1002/Chem.201301291  0.318
2013 Karasulu B, Patil M, Thiel W. Amine oxidation mediated by lysine-specific demethylase 1: quantum mechanics/molecular mechanics insights into mechanism and role of lysine 661. Journal of the American Chemical Society. 135: 13400-13. PMID 23988016 DOI: 10.1021/Ja403582U  0.355
2013 Polyak I, Benighaus T, Boulanger E, Thiel W. Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation. The Journal of Chemical Physics. 139: 064105. PMID 23947841 DOI: 10.1063/1.4817402  0.646
2013 Silva MR, Mansurova M, Gärtner W, Thiel W. Photophysics of structurally modified flavin derivatives in the blue-light photoreceptor YtvA: a combined experimental and theoretical study. Chembiochem : a European Journal of Chemical Biology. 14: 1648-61. PMID 23940057 DOI: 10.1002/Cbic.201300217  0.399
2013 Liao RZ, Thiel W. Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase. Journal of Computational Chemistry. 34: 2389-97. PMID 23913757 DOI: 10.1002/Jcc.23403  0.606
2013 Polyak I, Boulanger E, Sen K, Thiel W. A microiterative intrinsic reaction coordinate method for large QM/MM systems. Physical Chemistry Chemical Physics : Pccp. 15: 14188-95. PMID 23799539 DOI: 10.1039/C3Cp51669E  0.631
2013 Boulanger E, Anoop A, Nachtigallova D, Thiel W, Barbatti M. Photochemical steps in the prebiotic synthesis of purine precursors from HCN. Angewandte Chemie (International Ed. in English). 52: 8000-3. PMID 23784979 DOI: 10.1002/Anie.201303246  0.611
2013 Gámez JA, Weingart O, Koslowski A, Thiel W. Periodic decay in the photoisomerisation of p-aminoazobenzene. Physical Chemistry Chemical Physics : Pccp. 15: 11814-21. PMID 23760354 DOI: 10.1039/C3Cp51316E  0.329
2013 Marquardt R, Sagui K, Zheng J, Thiel W, Luckhaus D, Yurchenko S, Mariotti F, Quack M. Global analytical potential energy surface for the electronic ground state of NH3 from high level ab initio calculations. The Journal of Physical Chemistry. A. 117: 7502-22. PMID 23688044 DOI: 10.1021/Jp4016728  0.601
2013 Spörkel L, Cui G, Thiel W. Photodynamics of Schiff base salicylideneaniline: trajectory surface-hopping simulations. The Journal of Physical Chemistry. A. 117: 4574-83. PMID 23650926 DOI: 10.1021/Jp4028035  0.348
2013 Huang X, Patil M, Farès C, Thiel W, Maulide N. Sulfur(IV)-mediated transformations: From ylide transfer to metal-free arylation of carbonyl compounds Journal of the American Chemical Society. 135: 7312-7323. PMID 23641807 DOI: 10.1021/Ja4017683  0.316
2013 Polyak I, Reetz MT, Thiel W. Quantum mechanical/molecular mechanical study on the enantioselectivity of the enzymatic baeyer-villiger reaction of 4-hydroxycyclohexanone Journal of Physical Chemistry B. 117: 4993-5001. PMID 23600847 DOI: 10.1021/Jp4018019  0.357
2013 Lifchits O, Mahlau M, Reisinger CM, Lee A, Farès C, Polyak I, Gopakumar G, Thiel W, List B. The cinchona primary amine-catalyzed asymmetric epoxidation and hydroperoxidation of α,β-unsaturated carbonyl compounds with hydrogen peroxide. Journal of the American Chemical Society. 135: 6677-93. PMID 23597060 DOI: 10.1021/Ja402058V  0.3
2013 Patil M, Loerbroks C, Thiel W. Mechanism of the Pummerer reaction: a computational study. Organic Letters. 15: 1682-5. PMID 23521166 DOI: 10.1021/Ol400468Z  0.317
2013 Liao RZ, Thiel W. On the effect of varying constraints in the quantum mechanics only modeling of enzymatic reactions: the case of acetylene hydratase. The Journal of Physical Chemistry. B. 117: 3954-61. PMID 23517056 DOI: 10.1021/Jp311705S  0.589
2013 Crespo-Otero R, Bravo-Rodriguez K, Roy S, Benighaus T, Thiel W, Sander W, Sánchez-García E. Interactions of aromatic radicals with water. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 14: 805-11. PMID 23335277 DOI: 10.1002/Cphc.201200840  0.343
2013 Liao RZ, Thiel W. Determinants of regioselectivity and chemoselectivity in fosfomycin resistance protein FosA from QM/MM calculations. The Journal of Physical Chemistry. B. 117: 1326-36. PMID 23320732 DOI: 10.1021/Jp4002719  0.616
2013 Yurchenko SN, Tennyson J, Barber RJ, Thiel W. Vibrational transition moments of CH4 from first principles Journal of Molecular Spectroscopy. 291: 69-76. DOI: 10.1016/J.Jms.2013.05.014  0.331
2013 Fortenberry RC, Huang X, Yachmenev A, Thiel W, Lee TJ. On the use of quartic force fields in variational calculations Chemical Physics Letters. 574: 1-12. DOI: 10.1016/J.Cplett.2013.03.078  0.361
2013 Götze JP, Thiel W. TD-DFT and DFT/MRCI study of electronic excitations in Violaxanthin and Zeaxanthin Chemical Physics. 415: 247-255. DOI: 10.1016/J.Chemphys.2013.01.030  0.378
2012 Boulanger E, Thiel W. Solvent Boundary Potentials for Hybrid QM/MM Computations Using Classical Drude Oscillators: A Fully Polarizable Model. Journal of Chemical Theory and Computation. 8: 4527-4538. PMID 26605612 DOI: 10.1021/Ct300722E  0.62
2012 Liao RZ, Thiel W. Comparison of QM-Only and QM/MM Models for the Mechanism of Tungsten-Dependent Acetylene Hydratase. Journal of Chemical Theory and Computation. 8: 3793-803. PMID 26593020 DOI: 10.1021/Ct3000684  0.596
2012 Gámez JA, Weingart O, Koslowski A, Thiel W. Cooperating Dinitrogen and Phenyl Rotations in trans-Azobenzene Photoisomerization. Journal of Chemical Theory and Computation. 8: 2352-8. PMID 26588968 DOI: 10.1021/Ct300303S  0.328
2012 Wu X, Koslowski A, Thiel W. Semiempirical Quantum Chemical Calculations Accelerated on a Hybrid Multicore CPU-GPU Computing Platform. Journal of Chemical Theory and Computation. 8: 2272-81. PMID 26588960 DOI: 10.1021/Ct3001798  0.346
2012 Barbatti M, Lan Z, Crespo-Otero R, Szymczak JJ, Lischka H, Thiel W. Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine. The Journal of Chemical Physics. 137: 22A503. PMID 23249040 DOI: 10.1063/1.4731649  0.356
2012 Carreras J, Patil M, Thiel W, Alcarazo M. Exploiting the π-acceptor properties of carbene-stabilized phosphorus centered trications [L3P]3+: applications in Pt(II) catalysis. Journal of the American Chemical Society. 134: 16753-8. PMID 23009614 DOI: 10.1021/Ja306947M  0.336
2012 Cui G, Thiel W. Nonadiabatic dynamics of a truncated indigo model. Physical Chemistry Chemical Physics : Pccp. 14: 12378-84. PMID 22872211 DOI: 10.1039/C2Cp41867C  0.37
2012 Schönborn JB, Koslowski A, Thiel W, Hartke B. Photochemical dynamics of E-iPr-furylfulgide. Physical Chemistry Chemical Physics : Pccp. 14: 12193-201. PMID 22850439 DOI: 10.1039/C2Cp41817G  0.332
2012 Sun Q, Li Z, Lan Z, Pfisterer C, Doerr M, Fischer S, Smith SC, Thiel W. Isomerization mechanism of the HcRed fluorescent protein chromophore. Physical Chemistry Chemical Physics : Pccp. 14: 11413-24. PMID 22801745 DOI: 10.1039/C2Cp41217A  0.311
2012 Liao RZ, Thiel W. Why is the oxidation state of iron crucial for the activity of heme-dependent aldoxime dehydratase? A QM/MM study. The Journal of Physical Chemistry. B. 116: 9396-408. PMID 22799447 DOI: 10.1021/Jp305510C  0.605
2012 Patil M, Thiel W. Origin of selectivity of Tsuji-Trost allylic alkylation of lactones: highly ordered transition states with lithium-containing enolates. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 10408-18. PMID 22736518 DOI: 10.1002/Chem.201201267  0.37
2012 Hsiao YW, Götze JP, Thiel W. The central role of Gln63 for the hydrogen bonding network and UV-visible spectrum of the AppA BLUF domain. The Journal of Physical Chemistry. B. 116: 8064-73. PMID 22694087 DOI: 10.1021/Jp3028758  0.335
2012 Heggen B, Lan Z, Thiel W. Nonadiabatic decay dynamics of 9H-guanine in aqueous solution. Physical Chemistry Chemical Physics : Pccp. 14: 8137-46. PMID 22569748 DOI: 10.1039/C2Cp40300E  0.333
2012 Lu Y, Lan Z, Thiel W. Monomeric adenine decay dynamics influenced by the DNA environment. Journal of Computational Chemistry. 33: 1225-35. PMID 22415548 DOI: 10.1002/Jcc.22952  0.323
2012 Gómez H, Polyak I, Thiel W, Lluch JM, Masgrau L. Retaining glycosyltransferase mechanism studied by QM/MM methods: lipopolysaccharyl-α-1,4-galactosyltransferase C transfers α-galactose via an oxocarbenium ion-like transition state. Journal of the American Chemical Society. 134: 4743-52. PMID 22352786 DOI: 10.1021/Ja210490F  0.368
2012 Lan Z, Lu Y, Weingart O, Thiel W. Nonadiabatic decay dynamics of a benzylidene malononitrile. The Journal of Physical Chemistry. A. 116: 1510-8. PMID 22260442 DOI: 10.1021/Jp2117888  0.364
2012 Polyak I, Reetz MT, Thiel W. Quantum mechanical/molecular mechanical study on the mechanism of the enzymatic Baeyer-Villiger reaction Journal of the American Chemical Society. 134: 2732-2741. PMID 22239272 DOI: 10.1021/Ja2103839  0.408
2012 Meier K, Thiel W, van Gunsteren WF. On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations. Journal of Computational Chemistry. 33: 363-78. PMID 22180225 DOI: 10.1002/Jcc.21962  0.301
2012 Cui G, Lan Z, Thiel W. Intramolecular hydrogen bonding plays a crucial role in the photophysics and photochemistry of the GFP chromophore. Journal of the American Chemical Society. 134: 1662-72. PMID 22175658 DOI: 10.1021/Ja208496S  0.373
2012 Cao J, Bjornsson R, Bühl M, Thiel W, van Mourik T. Modelling zwitterions in solution: 3-fluoro-γ-aminobutyric acid (3F-GABA). Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 184-95. PMID 22161781 DOI: 10.1002/Chem.201101674  0.364
2012 Hernández-Rodríguez EW, Sánchez-García E, Crespo-Otero R, Montero-Alejo AL, Montero LA, Thiel W. Understanding rhodopsin mutations linked to the retinitis pigmentosa disease: a QM/MM and DFT/MRCI study. The Journal of Physical Chemistry. B. 116: 1060-76. PMID 22126625 DOI: 10.1021/Jp2037334  0.336
2012 Cui G, Lu Y, Thiel W. Electronic excitation energies, three-state intersections, and photodissociation mechanisms of benzaldehyde and acetophenone Chemical Physics Letters. 537: 21-26. DOI: 10.1016/J.Cplett.2012.04.008  0.335
2011 Kazaryan A, Lan Z, Schäfer LV, Thiel W, Filatov M. Surface Hopping Excited-State Dynamics Study of the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor. Journal of Chemical Theory and Computation. 7: 2189-2199. PMID 26606488 DOI: 10.1021/Ct200199W  0.375
2011 Korth M, Thiel W. Benchmarking Semiempirical Methods for Thermochemistry, Kinetics, and Noncovalent Interactions: OMx Methods Are Almost As Accurate and Robust As DFT-GGA Methods for Organic Molecules. Journal of Chemical Theory and Computation. 7: 2929-36. PMID 26605482 DOI: 10.1021/Ct200434A  0.348
2011 Doron D, Major DT, Kohen A, Thiel W, Wu X. Hybrid Quantum and Classical Simulations of the Dihydrofolate Reductase Catalyzed Hydride Transfer Reaction on an Accurate Semi-Empirical Potential Energy Surface. Journal of Chemical Theory and Computation. 7: 3420-37. PMID 26598171 DOI: 10.1021/Ct2004808  0.395
2011 Petuškova J, Patil M, Holle S, Lehmann CW, Thiel W, Alcarazo M. Synthesis, structure, and reactivity of carbene-stabilized phosphorus(III)-centered trications [L3P]3+. Journal of the American Chemical Society. 133: 20758-60. PMID 22136140 DOI: 10.1021/Ja210223S  0.315
2011 Ramalho TC, Pereira DH, Thiel W. Thermal and solvent effects on NMR indirect spin-spin coupling constants of a prototypical Chagas disease drug. The Journal of Physical Chemistry. A. 115: 13504-12. PMID 21995614 DOI: 10.1021/Jp201576U  0.369
2011 Meletis P, Patil M, Thiel W, Frank W, Braun M. Enantioselective and diastereoselective Tsuji-Trost allylic alkylation of lactones: an experimental and computational study. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 11243-9. PMID 21922557 DOI: 10.1002/Chem.201101406  0.345
2011 Thiel W. Theoretical chemistry--quo vadis? Angewandte Chemie (International Ed. in English). 50: 9216-7. PMID 21882328 DOI: 10.1002/Anie.201105305  0.333
2011 Yachmenev A, Yurchenko SN, Ribeyre T, Thiel W. High-level ab initio potential energy surfaces and vibrational energies of H2CS. The Journal of Chemical Physics. 135: 074302. PMID 21861565 DOI: 10.1063/1.3624570  0.346
2011 Yachmenev A, Yurchenko SN, Jensen P, Thiel W. A new "spectroscopic" potential energy surface for formaldehyde in its ground electronic state. The Journal of Chemical Physics. 134: 244307. PMID 21721630 DOI: 10.1063/1.3599927  0.383
2011 Lan Z, Lu Y, Fabiano E, Thiel W. QM/MM nonadiabatic decay dynamics of 9H-adenine in aqueous solution. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 1989-98. PMID 21674744 DOI: 10.1002/Cphc.201001054  0.357
2011 Metzelthin A, Sánchez-García E, Birer Ö, Schwaab G, Thiel W, Sander W, Havenith M. Acetylene⋅⋅⋅furan trimer formation at 0.37 K as a model for ultracold aggregation of non- and weakly polar molecules. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 2009-17. PMID 21557433 DOI: 10.1002/Cphc.201001040  0.366
2011 Kumar D, Thiel W, De Visser SP. Theoretical study on the mechanism of the oxygen activation process in cysteine dioxygenase enzymes Journal of the American Chemical Society. 133: 3869-3882. PMID 21344861 DOI: 10.1021/Ja107514F  0.335
2011 Kumar D, Altun A, Shaikh S, Thiel W. Water as biocatalyst in cytochrome P450. Faraday Discussions. 148: 373-83; discussion 4. PMID 21322494 DOI: 10.1039/C004950F  0.366
2011 Hsiao YW, Thiel W. pB(2) intermediate of the photoactive yellow protein: structure and excitation energies. The Journal of Physical Chemistry. B. 115: 2097-106. PMID 21319777 DOI: 10.1021/Jp1104714  0.382
2011 Yurchenko SN, Barber RJ, Tennyson J, Thiel W, Jensen P. Towards efficient refinement of molecular potential energy surfaces: Ammonia as a case study Journal of Molecular Spectroscopy. 268: 123-129. DOI: 10.1016/J.Jms.2011.04.005  0.368
2011 Metz S, Thiel W. Theoretical studies on the reactivity of molybdenum enzymes Coordination Chemistry Reviews. 255: 1085-1103. DOI: 10.1016/J.Ccr.2011.01.027  0.321
2010 Anoop A, Thiel W, Neese F. A Local Pair Natural Orbital Coupled Cluster Study of Rh Catalyzed Asymmetric Olefin Hydrogenation. Journal of Chemical Theory and Computation. 6: 3137-44. PMID 26616776 DOI: 10.1021/Ct100337M  0.558
2010 Benighaus T, Thiel W. Long-Range Electrostatic Effects in QM/MM Studies of Enzymatic Reactions: Application of the Solvated Macromolecule Boundary Potential. Journal of Chemical Theory and Computation. 7: 238-49. PMID 26606237 DOI: 10.1021/Ct1005455  0.336
2010 Silva-Junior MR, Schreiber M, Sauer SP, Thiel W. Benchmarks of electronically excited states: basis set effects on CASPT2 results. The Journal of Chemical Physics. 133: 174318. PMID 21054043 DOI: 10.1063/1.3499598  0.378
2010 Hsiao YW, Sanchez-Garcia E, Doerr M, Thiel W. Quantum refinement of protein structures: implementation and application to the red fluorescent protein DsRed.M1. The Journal of Physical Chemistry. B. 114: 15413-23. PMID 20977248 DOI: 10.1021/Jp108095N  0.347
2010 Yachmenev A, Yurchenko SN, Jensen P, Baum O, Giesen TF, Thiel W. Theoretical rotation-torsion spectra of HSOH. Physical Chemistry Chemical Physics : Pccp. 12: 8387-97. PMID 20526504 DOI: 10.1039/C002803G  0.338
2010 Sun Q, Doerr M, Li Z, Smith SC, Thiel W. QM/MM studies of structural and energetic properties of the far-red fluorescent protein HcRed. Physical Chemistry Chemical Physics : Pccp. 12: 2450-8. PMID 20449359 DOI: 10.1039/B918523B  0.356
2010 Yachmenev A, Yurchenko SN, Paidarová I, Jensen P, Thiel W, Sauer SP. Thermal averaging of the indirect nuclear spin-spin coupling constants of ammonia: the importance of the large amplitude inversion mode. The Journal of Chemical Physics. 132: 114305. PMID 20331295 DOI: 10.1063/1.3359850  0.317
2010 Altarsha M, Benighaus T, Kumar D, Thiel W. Coupling and uncoupling mechanisms in the methoxythreonine mutant of cytochrome P450cam: a quantum mechanical/molecular mechanical study. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 15: 361-72. PMID 20225401 DOI: 10.1007/S00775-009-0608-3  0.327
2010 Dieterich JM, Werner HJ, Mata RA, Metz S, Thiel W. Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations. The Journal of Chemical Physics. 132: 035101. PMID 20095751 DOI: 10.1063/1.3280164  0.401
2010 Sanchez-Garcia E, Doerr M, Thiel W. QM/MM study of the absorption spectra of DsRed.M1 chromophores. Journal of Computational Chemistry. 31: 1603-12. PMID 20014299 DOI: 10.1002/Jcc.21443  0.386
2010 Sanchez-Garcia E, Doerr M, Hsiao YW, Thiel W. QM/MM study of the monomeric red fluorescent protein DsRed.M1. The Journal of Physical Chemistry. B. 113: 16622-31. PMID 19994834 DOI: 10.1021/Jp9069042  0.378
2010 Yurchenko SN, Barber RJ, Yachmenev A, Thiel W, Jensen P, Tennyson J. A variationally computed T = 300 K line list for NH3. The Journal of Physical Chemistry. A. 113: 11845-55. PMID 19634882 DOI: 10.1021/Jp9029425  0.365
2010 Parac M, Doerr M, Marian CM, Thiel W. QM/MM calculation of solvent effects on absorption spectra of guanine. Journal of Computational Chemistry. 31: 90-106. PMID 19412906 DOI: 10.1002/Jcc.21233  0.397
2010 Silva-Junior MR, Sauer SP, Schreiber M, Thiel W. Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2 Molecular Physics. 108: 453-465. DOI: 10.1080/00268970903549047  0.357
2010 Metz S, Thiel W. QM/MM studies of xanthine oxidase: Variations of cofactor, substrate, and active-site Glu802 Journal of Physical Chemistry B. 114: 1506-1517. DOI: 10.1021/Jp909999S  0.309
2010 Yurchenko SN, Carvajal M, Yachmenev A, Thiel W, Jensen P. A theoretical-spectroscopy, ab initio-based study of the electronic ground state of 121SbH3 Journal of Quantitative Spectroscopy and Radiative Transfer. 111: 2279-2290. DOI: 10.1016/J.Jqsrt.2010.03.008  0.397
2009 Sauer SP, Schreiber M, Silva-Junior MR, Thiel W. Benchmarks for Electronically Excited States: A Comparison of Noniterative and Iterative Triples Corrections in Linear Response Coupled Cluster Methods: CCSDR(3) versus CC3. Journal of Chemical Theory and Computation. 5: 555-64. PMID 26610222 DOI: 10.1021/Ct800256J  0.366
2009 Alcarazo M, Lehmann CW, Anoop A, Thiel W, Fürstner A. Coordination chemistry at carbon. Nature Chemistry. 1: 295-301. PMID 21378871 DOI: 10.1038/Nchem.248  0.317
2009 Salzmann S, Silva-Junior MR, Thiel W, Marian CM. Influence of the LOV domain on low-lying excited states of flavin: a combined quantum-mechanics/molecular-mechanics investigation. The Journal of Physical Chemistry. B. 113: 15610-8. PMID 19891470 DOI: 10.1021/Jp905599K  0.352
2009 Metz S, Thiel W. A combined QM/MM study on the reductive half-reaction of xanthine oxidase: Substrate orientation and mechanism Journal of the American Chemical Society. 131: 14885-14902. PMID 19788181 DOI: 10.1021/Ja9045394  0.387
2009 Yurchenko SN, Thiel W, Patchkovskii S, Jensen P. Theoretical evidence for the formation of rotational energy level clusters in the vibrational ground state of PH3. Physical Chemistry Chemical Physics : Pccp. 7: 573-82. PMID 19787872 DOI: 10.1039/B418073A  0.344
2009 Flügge S, Anoop A, Goddard R, Thiel W, Fürstner A. Structure and bonding in neutral and cationic 14-electron gold alkyne pi complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 8558-65. PMID 19569141 DOI: 10.1002/Chem.200901062  0.338
2009 Altarsha M, Wang D, Benighaus T, Kumar D, Thiel W. QM/MM study of the second proton transfer in the catalytic cycle of the D251N mutant of cytochrome P450cam. The Journal of Physical Chemistry. B. 113: 9577-88. PMID 19537775 DOI: 10.1021/Jp809838K  0.346
2009 Marawske S, Dörr D, Schmitz D, Koslowski A, Lu Y, Ritter H, Thiel W, Seidel CA, Kühnemuth R. Fluorophores as optical sensors for local forces. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 10: 2041-8. PMID 19472255 DOI: 10.1002/Cphc.200900240  0.301
2009 Lan Z, Fabiano E, Thiel W. Photoinduced nonadiabatic dynamics of 9H-guanine. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 10: 1225-9. PMID 19396844 DOI: 10.1002/Cphc.200900030  0.323
2009 Geethalakshmi KR, Waller MP, Thiel W, Bühl M. 51V NMR chemical shifts calculated from QM/MM models of peroxo forms of vanadium haloperoxidases. The Journal of Physical Chemistry. B. 113: 4456-65. PMID 19320526 DOI: 10.1021/Jp8109308  0.352
2009 Metz S, Wang D, Thiel W. Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: A combined QM/MM study Journal of the American Chemical Society. 131: 4628-4640. PMID 19290633 DOI: 10.1021/Ja805938W  0.354
2009 Daza MC, Doerr M, Salzmann S, Marian CM, Thiel W. Photophysics of phenalenone: quantum-mechanical investigation of singlet-triplet intersystem crossing. Physical Chemistry Chemical Physics : Pccp. 11: 1688-96. PMID 19290339 DOI: 10.1039/B815724C  0.375
2009 Altarsha M, Benighaus T, Kumar D, Thiel W. How is the reactivity of cytochrome P450cam affected by Thr252X mutation? A QM/MM study for X = serine, valine, alanine, glycine. Journal of the American Chemical Society. 131: 4755-63. PMID 19281168 DOI: 10.1021/Ja808744K  0.345
2009 Lan Z, Fabiano E, Thiel W. Photoinduced nonadiabatic dynamics of pyrimidine nucleobases: on-the-fly surface-hopping study with semiempirical methods. The Journal of Physical Chemistry. B. 113: 3548-55. PMID 19239209 DOI: 10.1021/Jp809085H  0.352
2009 Senn HM, Thiel W. QM/MM methods for biomolecular systems. Angewandte Chemie (International Ed. in English). 48: 1198-229. PMID 19173328 DOI: 10.1002/Anie.200802019  0.352
2009 Ovsyannikov RI, Melnikov VV, Thiel W, Jensen P, Baum O, Giesen TF, Yurchenko SN. Theoretical rotation-torsion energies of HSOH. The Journal of Chemical Physics. 129: 154314. PMID 19045200 DOI: 10.1063/1.2992050  0.37
2009 Wang D, Thiel W. The oxyheme complexes of P450cam: A QM/MM study Journal of Molecular Structure: Theochem. 898: 90-96. DOI: 10.1016/J.Theochem.2008.06.011  0.393
2009 Yurchenko SN, Yachmenev A, Thiel W, Baum O, Giesen TF, Melnikov VV, Jensen P. An ab initio calculation of the vibrational energies and transition moments of HSOH Journal of Molecular Spectroscopy. 257: 57-65. DOI: 10.1016/J.Jms.2009.06.010  0.398
2009 Yurchenko SN, Ovsyannikov RI, Thiel W, Jensen P. Rotation–vibration energy cluster formation in XH2D and XHD2 molecules (X=Bi, P, and Sb) Journal of Molecular Spectroscopy. 256: 119-127. DOI: 10.1016/J.Jms.2009.03.001  0.339
2009 Keal TW, Wanko M, Thiel W. Assessment of semiempirical methods for the photoisomerisation of a protonated Schiff base Theoretical Chemistry Accounts. 123: 145-156. DOI: 10.1007/S00214-009-0546-8  0.351
2008 Silva-Junior MR, Schreiber M, Sauer SP, Thiel W. Benchmarks for electronically excited states: time-dependent density functional theory and density functional theory based multireference configuration interaction. The Journal of Chemical Physics. 129: 104103. PMID 19044904 DOI: 10.1063/1.2973541  0.391
2008 Ye S, Tuttle T, Bill E, Simkhovich L, Gross Z, Thiel W, Neese F. The electronic structure of iron corroles: A combined experimental and quantum chemical study Chemistry - a European Journal. 14: 10839-10851. PMID 18956397 DOI: 10.1002/Chem.200801265  0.467
2008 Cho KB, Hirao H, Chen H, Carvajal MA, Cohen S, Derat E, Thiel W, Shaik S. Compound I in heme thiolate enzymes: a comparative QM/MM study. The Journal of Physical Chemistry. A. 112: 13128-38. PMID 18850694 DOI: 10.1021/Jp806770Y  0.32
2008 Ovsyannikov RI, Thiel W, Yurchenko SN, Carvajal M, Jensen P. Vibrational energies of PH3 calculated variationally at the complete basis set limit. The Journal of Chemical Physics. 129: 044309. PMID 18681648 DOI: 10.1063/1.2956488  0.38
2008 Fabiano E, Thiel W. Nonradiative deexcitation dynamics of 9H-adenine: an OM2 surface hopping study. The Journal of Physical Chemistry. A. 112: 6859-63. PMID 18610991 DOI: 10.1021/Jp8033402  0.325
2008 Otte N, Bocola M, Thiel W. Force-field parameters for the simulation of tetrahedral intermediates of serine hydrolases. Journal of Computational Chemistry. 30: 154-62. PMID 18566980 DOI: 10.1002/Jcc.21037  0.346
2008 Mladenovic M, Fink RF, Thiel W, Schirmeister T, Engels B. On the origin of the stabilization of the zwitterionic resting state of cysteine proteases: A theoretical study Journal of the American Chemical Society. 130: 8696-8705. PMID 18557615 DOI: 10.1021/Ja711043X  0.334
2008 Altun A, Kumar D, Neese F, Thiel W. Multireference ab initio quantum mechanics/molecular mechanics study on intermediates in the catalytic cycle of cytochrome P450(cam). The Journal of Physical Chemistry. A. 112: 12904-10. PMID 18543897 DOI: 10.1021/Jp802092W  0.549
2008 Tuttle T, Thiel W. OMx-D: semiempirical methods with orthogonalization and dispersion corrections. Implementation and biochemical application. Physical Chemistry Chemical Physics : Pccp. 10: 2159-66. PMID 18404221 DOI: 10.1039/B718795E  0.319
2008 Schreiber M, Silva-Junior MR, Sauer SP, Thiel W. Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3. The Journal of Chemical Physics. 128: 134110. PMID 18397056 DOI: 10.1063/1.2889385  0.38
2008 Mladenovic M, Junold K, Fink RF, Thiel W, Schirmeister T, Engels B. 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. The Journal of Physical Chemistry. B. 112: 5458-69. PMID 18393547 DOI: 10.1021/Jp711287C  0.307
2008 Wang D, Zheng J, Shaik S, Thiel W. Quantum and molecular mechanical study of the first proton transfer in the catalytic cycle of cytochrome P450cam and its mutant D251N. The Journal of Physical Chemistry. B. 112: 5126-38. PMID 18386859 DOI: 10.1021/Jp074958T  0.569
2008 Yurchenko SN, Voronin BA, Tolchenov RN, Doss N, Naumenko OV, Thiel W, Tennyson J. Potential energy surface of HDO up to 25,000 cm-1. The Journal of Chemical Physics. 128: 044312. PMID 18247954 DOI: 10.1063/1.2806165  0.32
2008 Geerke DP, Thiel S, Thiel W, van Gunsteren WF. QM-MM interactions in simulations of liquid water using combined semi-empirical/classical Hamiltonians. Physical Chemistry Chemical Physics : Pccp. 10: 297-302. PMID 18213415 DOI: 10.1039/B713197F  0.348
2008 Mata RA, Werner HJ, Thiel S, Thiel W. Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase. The Journal of Chemical Physics. 128: 025104. PMID 18205479 DOI: 10.1063/1.2823055  0.4
2008 Ovsyannikov RI, Thiel W, Yurchenko SN, Carvajal M, Jensen P. PH3 revisited: Theoretical transition moments for the vibrational transitions below Journal of Molecular Spectroscopy. 252: 121-128. DOI: 10.1016/J.Jms.2008.07.005  0.338
2008 Yurchenko SN, Thiel W, Carvajal M, Jensen P. Ab initio potential energy surface, electric-dipole moment, polarizability tensor, and theoretical rovibrational spectra in the electronic ground state of Chemical Physics. 346: 146-159. DOI: 10.1016/J.Chemphys.2008.01.052  0.374
2008 Fabiano E, Keal T, Thiel W. Implementation of surface hopping molecular dynamics using semiempirical methods Chemical Physics. 349: 334-347. DOI: 10.1016/J.Chemphys.2008.01.044  0.347
2007 Altun A, Shaik S, Thiel W. What is the active species of cytochrome P450 during camphor hydroxylation? QM/MM studies of different electronic states of compound I and of reduced and oxidized iron-oxo intermediates. Journal of the American Chemical Society. 129: 8978-87. PMID 17595079 DOI: 10.1021/Ja066847Y  0.355
2007 Tuttle T, Kraka E, Thiel W, Cremer D. A QM/MM study of the Bergman reaction of dynemicin A in the minor groove of DNA. The Journal of Physical Chemistry. B. 111: 8321-8. PMID 17585802 DOI: 10.1021/Jp072373T  0.354
2007 Jose DA, Kar P, Koley D, Ganguly B, Thiel W, Ghosh HN, Das A. Phenol- and catechol-based ruthenium(II) polypyridyl complexes as colorimetric sensors for fluoride ions. Inorganic Chemistry. 46: 5576-84. PMID 17569524 DOI: 10.1021/Ic070165+  0.61
2007 Tuttle T, Thiel W. Substrate orientation in 4-oxalocrotonate tautomerase and its effect on QM/MM energy profiles. The Journal of Physical Chemistry. B. 111: 7665-74. PMID 17567166 DOI: 10.1021/Jp0685986  0.308
2007 Mroginski MA, Mark F, Thiel W, Hildebrandt P. Quantum mechanics/molecular mechanics calculation of the Raman spectra of the phycocyanobilin chromophore in alpha-C-phycocyanin. Biophysical Journal. 93: 1885-94. PMID 17513350 DOI: 10.1529/Biophysj.107.108878  0.38
2007 Zheng J, Altun A, Thiel W. Common system setup for the entire catalytic cycle of cytochrome P450(cam) in quantum mechanical/molecular mechanical studies. Journal of Computational Chemistry. 28: 2147-58. PMID 17450550 DOI: 10.1002/Jcc.20701  0.594
2007 Waller MP, Bühl M, Geethalakshmi KR, Wang D, Thiel W. 51V NMR chemical shifts calculated from QM/MM models of vanadium chloroperoxidase. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 4723-32. PMID 17440907 DOI: 10.1002/Chem.200700295  0.352
2007 Otte N, Scholten M, Thiel W. Looking at self-consistent-charge density functional tight binding from a semiempirical perspective. The Journal of Physical Chemistry. A. 111: 5751-5. PMID 17385847 DOI: 10.1021/Jp0700130  0.322
2007 Senn HM, Thiel W. QM/MM studies of enzymes. Current Opinion in Chemical Biology. 11: 182-7. PMID 17307018 DOI: 10.1016/J.Cbpa.2007.01.684  0.334
2007 Fürstner A, Kirk D, Fenster MD, Aïssa C, De Souza D, Nevado C, Tuttle T, Thiel W, Müller O. Latrunculin analogues with improved biological profiles by "diverted total synthesis": preparation, evaluation, and computational analysis. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 135-49. PMID 17091521 DOI: 10.1002/Chem.200601136  0.315
2007 Wanko M, Hoffmann M, Strodel P, Koslowski A, Thiel W, Neese F, Frauenheim T, Elstner M. Calculating absorption shifts for retinal proteins: computational challenges. The Journal of Physical Chemistry. B. 109: 3606-15. PMID 16851399 DOI: 10.1021/jp0463060  0.461
2007 Altun A, Thiel W. Combined quantum mechanical/molecular mechanical study on the pentacoordinated ferric and ferrous cytochrome P450cam complexes. The Journal of Physical Chemistry. B. 109: 1268-80. PMID 16851091 DOI: 10.1021/Jp0459108  0.379
2007 Altun A, Shaik S, Thiel W. Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphor. Journal of Computational Chemistry. 27: 1324-37. PMID 16788908 DOI: 10.1002/Jcc.20398  0.399
2007 Breidung J, Thiel W. Thermochemistry of the fluoroformyloxyl radical: a computational study based on coupled cluster theory. The Journal of Physical Chemistry. A. 110: 1575-85. PMID 16435819 DOI: 10.1021/Jp053883V  0.336
2007 Ganguly B, Koley D, Thiel W. Intra-annular cyclophane diamines as proton sponges: a computational study Tetrahedron. 63: 7970-7976. DOI: 10.1016/J.Tet.2007.05.067  0.656
2007 Tuttle T, Wang D, Thiel W, Köhler J, Hofmann M, Weis J. Mechanism of olefin hydrosilylation catalyzed by [RuCl(NCCH3)5]+: A DFT study Journal of Organometallic Chemistry. 692: 2282-2290. DOI: 10.1016/J.Jorganchem.2007.01.060  0.335
2007 Yurchenko SN, Thiel W, Jensen P. Theoretical ROVibrational Energies (TROVE): A robust numerical approach to the calculation of rovibrational energies for polyatomic molecules Journal of Molecular Spectroscopy. 245: 126-140. DOI: 10.1016/J.Jms.2007.07.009  0.366
2007 Keal TW, Koslowski A, Thiel W. Comparison of algorithms for conical intersection optimisation using semiempirical methods Theoretical Chemistry Accounts. 118: 837-844. DOI: 10.1007/S00214-007-0331-5  0.317
2007 Waller M, Bühl M, Geethalakshmi K, Wang D, Thiel W. Cover Picture:51V NMR Chemical Shifts Calculated from QM/MM Models of Vanadium Chloroperoxidase (Chem. Eur. J. 17/2007) Chemistry - a European Journal. 13: 4685-4685. DOI: 10.1002/Chem.200790058  0.308
2006 Zheng J, Wang D, Thiel W, Shaik S. QM/MM study of mechanisms for compound I formation in the catalytic cycle of cytochrome P450cam. Journal of the American Chemical Society. 128: 13204-15. PMID 17017800 DOI: 10.1021/Ja063439L  0.584
2006 Claeyssens F, Harvey JN, Manby FR, Mata RA, Mulholland AJ, Ranaghan KE, Schütz M, Thiel S, Thiel W, Werner HJ. High-accuracy computation of reaction barriers in enzymes. Angewandte Chemie (International Ed. in English). 45: 6856-9. PMID 16991165 DOI: 10.1002/Anie.200602711  0.383
2006 Hoffmann M, Wanko M, Strodel P, König PH, Frauenheim T, Schulten K, Thiel W, Tajkhorshid E, Elstner M. Color tuning in rhodopsins: the mechanism for the spectral shift between bacteriorhodopsin and sensory rhodopsin II. Journal of the American Chemical Society. 128: 10808-18. PMID 16910676 DOI: 10.1021/Ja062082I  0.345
2006 Altun A, Guallar V, Friesner RA, Shaik S, Thiel W. The effect of heme environment on the hydrogen abstraction reaction of camphor in P450cam catalysis: a QM/MM study. Journal of the American Chemical Society. 128: 3924-5. PMID 16551096 DOI: 10.1021/Ja058196W  0.326
2006 Jakubek ZJ, Bunker PR, Zachwieja M, Nakhate SG, Simard B, Yurchenko SN, Thiel W, Jensen P. A dispersed fluorescence and ab initio investigation of the X2B1 and A2A1 electronic states of the PH2 molecule. The Journal of Chemical Physics. 124: 94306. PMID 16526856 DOI: 10.1063/1.2168155  0.314
2006 Fu A, List B, Thiel W. Density functional study of enantioselectivity in the 2-methylproline-catalyzed alpha-alkylation of aldehydes. The Journal of Organic Chemistry. 71: 320-6. PMID 16388651 DOI: 10.1021/Jo052088A  0.338
2006 Senn HM, O'Hagan D, Thiel W. Insight into enzymatic C-F bond formation from QM and QM/MM calculations. Journal of the American Chemical Society. 127: 13643-55. PMID 16190730 DOI: 10.1021/Ja053875S  0.348
2006 Goossen LJ, Koley D, Hermann HL, Thiel W. The palladium-catalyzed cross-coupling reaction of carboxylic anhydrides with arylboronic acids: a DFT study. Journal of the American Chemical Society. 127: 11102-14. PMID 16076218 DOI: 10.1021/Ja052435Y  0.648
2006 Vyboishchikov SF, Thiel W. Ring-closing olefin metathesis on ruthenium carbene complexes: model DFT study of stereochemistry. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 3921-35. PMID 15838859 DOI: 10.1002/Chem.200400994  0.357
2006 Breidung J, Thiel W, Figgen D, Stoll H. A systematic ab initio study of the equilibrium geometry and vibrational wave numbers of bismuthine. The Journal of Chemical Physics. 120: 10404-13. PMID 15268068 DOI: 10.1063/1.1738113  0.388
2006 Tuttle T, Wang D, Thiel W, Köhler J, Hofmann M, Weis J. Mechanism of Olefin Hydrosilylation Catalyzed by RuCl2(CO)2(PPh3)2: A DFT Study† Organometallics. 25: 4504-4513. DOI: 10.1021/Om060359H  0.335
2006 Goossen LJ, Koley D, Hermann HL, Thiel W. Palladium Monophosphine Intermediates in Catalytic Cross-Coupling Reactions:  A DFT Study Organometallics. 25: 54-67. DOI: 10.1021/Om050685H  0.642
2006 Fu A, Thiel W. Density functional study of noncovalent catalysis of the Diels–Alder reaction by the neutral hydrogen bond donors thiourea and urea Journal of Molecular Structure: Theochem. 765: 45-52. DOI: 10.1016/J.Theochem.2006.02.020  0.35
2006 Raballand W, Rotger M, Boudon V, Loëte M, Breidung J, Thiel W. Stark effect in X2Y4 molecules: Application to ethylene Journal of Molecular Structure. 780: 70-79. DOI: 10.1016/J.Molstruc.2005.04.051  0.338
2006 Cané E, Lonardo GD, Fusina L, Jerzembeck W, Bürger H, Breidung J, Thiel W. Rotation spectrum and high resolution infrared spectra of the fundamental bands of 121SbD3. Determination of the ground state and equilibrium structures. Ab initio calculations of the spectroscopic parameters Journal of Molecular Structure. 780: 98-110. DOI: 10.1016/J.Molstruc.2005.04.049  0.366
2006 Graf M, Angermund K, Fink G, Thiel W, Jensen VR. Site epimerization in ansa-zirconocene polymerization catalysts Journal of Organometallic Chemistry. 691: 4367-4378. DOI: 10.1016/J.Jorganchem.2006.01.019  0.347
2006 Yurchenko SN, Thiel W, Jensen P. Rotational energy cluster formation in XY3 molecules: Excited vibrational states of BiH3 and SbH3 Journal of Molecular Spectroscopy. 240: 174-187. DOI: 10.1016/J.Jms.2006.10.002  0.33
2006 Yurchenko SN, Thiel W, Jensen P, Bunker PR. Rotation-vibration energy level clustering in the over(X, ∼)2 B1 ground electronic state of PH2 Journal of Molecular Spectroscopy. 239: 160-173. DOI: 10.1016/J.Jms.2006.07.002  0.341
2006 Yurchenko SN, Carvajal M, Thiel W, Jensen P. Ab initio dipole moment and theoretical rovibrational intensities in the electronic ground state of PH3 Journal of Molecular Spectroscopy. 239: 71-87. DOI: 10.1016/J.Jms.2006.06.001  0.367
2005 Kumar D, Hirao H, De Visser SP, Zheng J, Wang D, Thiel W, Shaik S. New features in the catalytic cycle of cytochrome P450 during the formation of Compound I from Compound 0 Journal of Physical Chemistry B. 109: 19946-19951. PMID 16853579 DOI: 10.1021/Jp054754H  0.59
2005 Gregersen BA, Khandogin J, Thiel W, York DM. Smooth solvation method for d-orbital semiempirical calculations of biological reactions. 2. Application to transphosphorylation thio effects in solution. The Journal of Physical Chemistry. B. 109: 9810-7. PMID 16852181 DOI: 10.1021/Jp044061L  0.373
2005 Khandogin J, Gregersen BA, Thiel W, York DM. Smooth solvation method for d-orbital semiempirical calculations of biological reactions. 1. Implementation. The Journal of Physical Chemistry. B. 109: 9799-809. PMID 16852180 DOI: 10.1021/Jp044062D  0.381
2005 Yurchenko SN, Zheng J, Lin H, Jensen P, Thiel W. Potential-energy surface for the electronic ground state of NH3 up to 20,000 cm-1 above equilibrium. The Journal of Chemical Physics. 123: 134308. PMID 16223289 DOI: 10.1063/1.2047572  0.65
2005 Funke SA, Otte N, Eggert T, Bocola M, Jaeger KE, Thiel W. Combination of computational prescreening and experimental library construction can accelerate enzyme optimization by directed evolution Protein Engineering, Design and Selection. 18: 509-514. PMID 16203748 DOI: 10.1093/Protein/Gzi062  0.308
2005 Derat E, Cohen S, Shaik S, Altun A, Thiel W. Principal active species of horseradish peroxidase, compound I: a hybrid quantum mechanical/molecular mechanical study. Journal of the American Chemical Society. 127: 13611-21. PMID 16190726 DOI: 10.1021/Ja0534046  0.347
2005 Hirao H, Kumar D, Thiel W, Shaik S. Two states and two more in the mechanisms of hydroxylation and epoxidation by cytochrome P450. Journal of the American Chemical Society. 127: 13007-18. PMID 16159296 DOI: 10.1021/Ja053847+  0.35
2005 Jensen VR, Graf M, Thiel W. Unusual temperature effects in propene polymerization using stereorigid zirconocene catalysts. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 1929-33. PMID 16075434 DOI: 10.1002/Cphc.200400581  0.346
2005 Reetz MT, Meiswinkel A, Mehler G, Angermund K, Graf M, Thiel W, Mynott R, Blackmond DG. Why are BINOL-based monophosphites such efficient ligands in Rh-catalyzed asymmetric olefin hydrogenation? Journal of the American Chemical Society. 127: 10305-13. PMID 16028942 DOI: 10.1021/Ja052025+  0.342
2005 Huang S, Xiao Z, Wang F, Zhou J, Yuan G, Zhang S, Chen Z, Thiel W, von Ragué Schleyer P, Zhang X, Hu X, Chen B, Gan L. Preparation of [5,6]- and [6,6]-oxahomofullerene derivatives and their interconversion by Lewis acid assisted reactions of fullerene mixed peroxides. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 5449-56. PMID 16001452 DOI: 10.1002/Chem.200500393  0.31
2005 Schöneboom JC, Neese F, Thiel W. Toward identification of the compound I reactive intermediate in cytochrome P450 chemistry: a QM/MM study of its EPR and Mössbauer parameters. Journal of the American Chemical Society. 127: 5840-53. PMID 15839682 DOI: 10.1021/Ja0424732  0.514
2005 Yurchenko SN, Carvajal M, Lin H, Zheng J, Thiel W, Jensen P. Dipole moment and rovibrational intensities in the electronic ground state of NH3: bridging the gap between ab initio theory and spectroscopic experiment. The Journal of Chemical Physics. 122: 104317. PMID 15836325 DOI: 10.1063/1.1862620  0.665
2005 Bühl M, Thiel W. Density functional study of valence trapping in a mixed-valent dimanganese complex. Inorganic Chemistry. 43: 6377-82. PMID 15446887 DOI: 10.1021/Ic0493189  0.355
2005 Canè E, Di Lonardo G, Fusina * L, Jerzembeck W, Bürger H, Breidung J, Thiel W. Rotation spectrum and infrared fundamental bands of123SbD3. Determination of molecular geometry andab initiocalculations of spectroscopic parameters Molecular Physics. 103: 557-577. DOI: 10.1080/00268970512331327425  0.308
2005 Goossen LJ, Koley D, Hermann HL, Thiel W. Mechanistic Pathways for Oxidative Addition of Aryl Halides to Palladium(0) Complexes:  A DFT Study Organometallics. 24: 2398-2410. DOI: 10.1021/Om0500220  0.624
2005 Jensen VR, Koley D, Jagadeesh MN, Thiel W. DFT Investigation of the Single-Center, Two-State Model for the Broken Rate Order of Transition Metal Catalyzed Olefin Polymerization Macromolecules. 38: 10266-10278. DOI: 10.1021/Ma051224A  0.64
2005 Yurchenko SN, Thiel W, Carvajal M, Lin H, Jensen P. Rotation-vibration motion of pyramidal XY₃ molecules described in the Eckart frame: The calculation of intensities with application to NH₃ Advances in Quantum Chemistry. 48: 209-238. DOI: 10.1016/S0065-3276(05)48014-4  0.504
2005 Yurchenko SN, Breidung J, Thiel W. Vibrational spectrum of BiH3: Six-dimensional variational calculations on high-level ab initio potential energy surfaces Theoretical Chemistry Accounts. 114: 333-340. DOI: 10.1007/S00214-005-0687-3  0.369
2005 Patchkovskii S, Koslowski A, Thiel W. Generic implementation of semi-analytical CI gradients for NDDO-type methods Theoretical Chemistry Accounts. 114: 84-89. DOI: 10.1007/S00214-005-0647-Y  0.306
2004 Goossen LJ, Koley D, Hermann H, Thiel W. The mechanism of the oxidative addition of aryl halides to Pd-catalysts: a DFT investigation. Chemical Communications (Cambridge, England). 2141-3. PMID 15467842 DOI: 10.1039/B409144B  0.605
2004 Schöneboom JC, Cohen S, Lin H, Shaik S, Thiel W. Quantum mechanical/molecular mechanical investigation of the mechanism of C-H hydroxylation of camphor by cytochrome P450cam: theory supports a two-state rebound mechanism. Journal of the American Chemical Society. 126: 4017-34. PMID 15038756 DOI: 10.1021/Ja039847W  0.535
2004 Chen Z, Nagase S, Hirsch A, Haddon RC, Thiel W, von Ragué Schleyer P. Side-wall opening of single-walled carbon nanotubes (SWCNTs) by chemical modification: a critical theoretical study. Angewandte Chemie (International Ed. in English). 43: 1552-4. PMID 15022231 DOI: 10.1002/Anie.200353087  0.47
2004 Chen Z, Heine T, Jiao H, Hirsch A, Thiel W, Schleyer Pv. Theoretical studies on the smallest fullerene: from monomer to oligomers and solid States. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 963-70. PMID 14978823 DOI: 10.1002/Chem.200305538  0.332
2004 Chen Z, Hirsch A, Nagase S, Thiel W, Schleyer Pv. Spherical sila- and germa-homoaromaticity. Journal of the American Chemical Society. 125: 15507-11. PMID 14664597 DOI: 10.1021/Ja038005U  0.301
2004 Thiel W. Ab initio Vibration-Rotation Spectroscopy Chimia International Journal For Chemistry. 58: 276-280. DOI: 10.2533/000942904777677858  0.372
2004 Breidung J, Cosléou J, Demaison * J, Sarka K, Thiel W. Ab initioanharmonic force field, molecular parameters, equilibrium structure and enthalpy of formation of fluoroform Molecular Physics. 102: 1827-1841. DOI: 10.1080/00268970412331287089  0.376
2004 Häber T, Kevorkiants R, Thiel W, Suhm MA. The performance of the semi-empirical AM1 method on small and nanometre-sized N2O clusters Phys. Chem. Chem. Phys.. 6: 4939-4949. DOI: 10.1039/B409258A  0.323
2004 Schöneboom JC, Thiel W. The resting state of p450cam A QM/MM study Journal of Physical Chemistry B. 108: 7468-7478. DOI: 10.1021/Jp049596T  0.418
2004 Lin H, Schöneboom JC, Cohen S, Shaik S, Thiel W. QM/MM Study of the Product−Enzyme Complex in P450camCatalysis The Journal of Physical Chemistry B. 108: 10083-10088. DOI: 10.1021/Jp0493632  0.514
2004 Jerzembeck W, Bürger H, Breidung J, Thiel W. High resolution infrared spectra of the ν1–ν4 bands of BiH3, and ab initio calculations of the spectroscopic parameters Journal of Molecular Spectroscopy. 226: 32-44. DOI: 10.1016/J.Jms.2004.03.003  0.317
2003 Chen Z, Sutton LR, Moran D, Hirsch A, Thiel W, Schleyer Pv. A theoretical and structural investigation of thiocarbon anions. The Journal of Organic Chemistry. 68: 8808-14. PMID 14604348 DOI: 10.1021/Jo035144L  0.349
2003 Chen Z, Jiao H, Seifert G, Horn AH, Yu D, Clark T, Thiel W, von Ragué Schleyer P. The structure and stability of Si60 and Ge60 cages: a computational study. Journal of Computational Chemistry. 24: 948-53. PMID 12720315 DOI: 10.1002/Jcc.10266  0.44
2003 Koslowski A, Beck ME, Thiel W. Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach. Journal of Computational Chemistry. 24: 714-26. PMID 12666163 DOI: 10.1002/Jcc.10210  0.376
2003 Jiao H, Chen Z, Hirsch A, Thiel W. Structures and magnetic properties of mono-doped fullerenes C59Xn and C59X(6mn)m (X=Bm, N+, P+, As+, Si): isoelectronic analogues of C60 and C60(6m). Journal of Molecular Modeling. 9: 34-8. PMID 12638009 DOI: 10.1007/S00894-002-0108-7  0.301
2003 Chen Z, Thiel W, Hirsch A. Reactivity of the convex and concave surfaces of single-walled carbon nanotubes (SWCNTs) towards addition reactions: dependence on the carbon-atom pyramidalization. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 4: 93-7. PMID 12596472 DOI: 10.1002/Cphc.200390015  0.313
2003 BREIDUNG J, CONSTANTIN L, DEMAISON J, MARGULÈS L, THIEL W. Ground state rotational spectrum,K= 3 splittings,ab initioanharmonic force field and equilibrium structure of trifluoroamine Molecular Physics. 101: 1113-1122. DOI: 10.1080/0026897031000068532  0.362
2003 Zelinger Z, Dréan P, Walters A, Moreno JRA, Bogey M, Pernice H, von Ahsen S, Willner H, Breidung J, Thiel W, Bürger H. Gas-phase detection of the FCO2 radical by millimeter wave and high resolution infrared spectroscopy assisted by ab initio calculations The Journal of Chemical Physics. 118: 1214-1220. DOI: 10.1063/1.1528607  0.336
2003 Bernhardt E, Willner H, Kornath A, Breidung J, Bühl M, Jonas V, Thiel W. D3d ground-state structure of V(CO)6: A combined matrix isolation and ab initio study of the Jahn-Teller effect Journal of Physical Chemistry A. 107: 859-868. DOI: 10.1021/Jp021835U  0.364
2003 Taylor CE, Cory MG, Bartlett RJ, Thiel W. The transfer Hamiltonian: a tool for large scale simulations with quantum mechanical forces Computational Materials Science. 27: 204-211. DOI: 10.1016/S0927-0256(03)00002-8  0.35
2003 Chen Z, Thiel W. Performance of semiempirical methods in fullerene chemistry: relative energies and nucleus-independent chemical shifts Chemical Physics Letters. 367: 15-25. DOI: 10.1016/S0009-2614(02)01660-3  0.383
2003 Chen Z, Jiao H, Moran D, Hirsch A, Thiel W, Ragué Schleyer Pv. Aromatic stabilization in heterofullerenes C48X12(X = N, P, B, Si) Journal of Physical Organic Chemistry. 16: 726-730. DOI: 10.1002/Poc.631  0.302
2002 Antes I, Thiel W, van Gunsteren WF. 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. European Biophysics Journal : Ebj. 31: 504-20. PMID 12451420 DOI: 10.1007/S00249-002-0243-1  0.317
2002 Vyboishchikov SF, Bühl M, Thiel W. Mechanism of olefin metathesis with catalysis by ruthenium carbene complexes: density functional studies on model systems. Chemistry (Weinheim An Der Bergstrasse, Germany). 8: 3962-75. PMID 12360937 DOI: 10.1002/1521-3765(20020902)8:17<3962::Aid-Chem3962>3.0.Co;2-X  0.346
2002 Schöneboom JC, Lin H, Reuter N, Thiel W, Cohen S, Ogliaro F, Shaik S. The elusive oxidant species of cytochrome P450 enzymes: Characterization by combined quantum mechanical/molecular mechanical (QM/MM) calculations Journal of the American Chemical Society. 124: 8142-8151. PMID 12095360 DOI: 10.1021/Ja026279W  0.685
2002 Lin H, Thiel W, Yurchenko SN, Carvajal M, Jensen P. Vibrational energies for NH3 based on high level ab initio potential energy surfaces The Journal of Chemical Physics. 117: 11265-11276. DOI: 10.1063/1.1521762  0.476
2002 He S, Lin H, Bürger H, Thiel W, Ding Y, Zhu Q. Calculation of the Si–H stretching–bending overtones in SiHCl[sub 3] employing ab initio potential energy and dipole moment surfaces The Journal of Chemical Physics. 116: 105. DOI: 10.1063/1.1417505  0.477
2002 Jiao H, Chen Z, Hirsch A, Thiel W. Oxa- and thia-fullerenes (C59O, C59S): Closed or opened cages? Phys. Chem. Chem. Phys.. 4: 4916-4920. DOI: 10.1039/B205507D  0.301
2002 Jagadeesh MN, Thiel W, Köhler J, Fehn A. Hydrosilylation with Bis(alkynyl)(1,5-cyclooctadiene)platinum Catalysts:  A Density Functional Study of the Initial Activation Organometallics. 21: 2076-2087. DOI: 10.1021/Om0200196  0.346
2002 Reuter N, Lin H, Thiel W. Green Fluorescent Proteins:  Empirical Force Field for the Neutral and Deprotonated Forms of the Chromophore. Molecular Dynamics Simulations of the Wild Type and S65T Mutant The Journal of Physical Chemistry B. 106: 6310-6321. DOI: 10.1021/Jp014476W  0.636
2002 Lennartz C, Schäfer A, Terstegen F, Thiel W. Enzymatic Reactions of Triosephosphate Isomerase:  A Theoretical Calibration Study The Journal of Physical Chemistry B. 106: 1758-1767. DOI: 10.1021/Jp012658K  0.39
2002 Breidung J, Thiel W. Ab Initio Study of the Charge-Transfer Complex of Xenon and Dicarbon Journal of Molecular Spectroscopy. 216: 424-427. DOI: 10.1006/Jmsp.2002.8674  0.328
2002 Jerzembeck W, Bürger H, Constantin L, Margulès L, Demaison J, Breidung J, Thiel W. Bismutan BiH3: Fakt oder Fiktion? Hochauflösende Infrarot-, Millimeterwellen- und Ab-initio-Untersuchungen Angewandte Chemie. 114: 2659-2661. DOI: 10.1002/1521-3757(20020715)114:14<2659::Aid-Ange2659>3.0.Co;2-R  0.339
2001 Lin H, Bürger H, MKadmi EB, He S, Yuan L, Breidung J, Thiel W, Huet TR, Demaison J. The Si–H stretching–bending overtone polyads of SiHF3: Assignments, band intensities, internal coordinate force field, and ab initio dipole moment surfaces The Journal of Chemical Physics. 115: 1378-1391. DOI: 10.1063/1.1376393  0.456
2001 Bürger H, Lecoutre M, Huet TR, Breidung J, Thiel W, Hänninen V, Halonen L. The (n00), n=3, 4, and 6, local mode states of H3SiD: Fourier transform infrared and laser photoacoustic spectra and ab initio calculations of spectroscopic parameters The Journal of Chemical Physics. 114: 8844-8854. DOI: 10.1063/1.1367390  0.32
2001 Lin H, He S, Wang X, Yuan L, Bürger H, D'Eu J, Reuter N, Thiel W. The vibrational overtones of SiH4 isotopomers: experimental wavenumbers, assignment, ab initio dipole moment surfaces and intensities Physical Chemistry Chemical Physics. 3: 3506-3517. DOI: 10.1039/B104487G  0.682
2001 Billeter SR, Hanser CFW, Mordasini TZ, Scholten M, Thiel W, van Gunsteren WF. Molecular dynamics study of oxygenation reactions catalysed by the enzyme p-hydroxybenzoate hydroxylase Physical Chemistry Chemical Physics. 3: 688-695. DOI: 10.1039/B009011P  0.34
2001 Jensen VR, Thiel W. Computational Investigation of Ethylene Insertion into the Metal−Methyl Bond of First-Row Transition Metal(III) Species Organometallics. 20: 4852-4862. DOI: 10.1021/Om010525F  0.339
2001 Döhring A, Jensen VR, Jolly PW, Thiel W, Weber JC. Donor-ligand-substituted cyclopentadienylchromium(III) complexes: A new class of alkene polymerization catalyst. 2. Phosphinoalkyl-substituted systems Organometallics. 20: 2234-2245. DOI: 10.1021/Om010146M  0.336
2001 Chen Z, Reuther U, Hirsch A, Thiel W. Theoretical Studies on the Substitution Patterns in Heterofullerenes C70-xNxand C70-xBx(x= 2−10) The Journal of Physical Chemistry A. 105: 8105-8110. DOI: 10.1021/Jp0118773  0.304
2001 Lin H, Bürger H, He S, Yuan L, Breidung J, Thiel W. Overtones of the Si−H Stretching−Bending Polyad in SiHD3: Internal Coordinate Force Field, ab initio Dipole Moment Surfaces, and Band Intensities The Journal of Physical Chemistry A. 105: 6065-6072. DOI: 10.1021/Jp010404T  0.464
2001 Breidung J, Thiel W. Equilibrium structure and fundamental vibrational wavenumbers in monomeric methyllithium CH 3 Li: an ab initio study Journal of Molecular Structure. 599: 239-254. DOI: 10.1016/S0022-2860(01)00827-4  0.307
2001 He S, Lin H, Thiel W, Zhu Q. Four-dimensional dipole moment surfaces and local mode vibrational band intensities of GeH4 Chemical Physics Letters. 349: 131-136. DOI: 10.1016/S0009-2614(01)01179-4  0.445
2001 Chen Z, Jiao H, Hirsch A, Thiel W. The 2(N+1)2 rule for spherical aromaticity: further validation Journal of Molecular Modeling. 7: 161-163. DOI: 10.1007/S008940100021  0.335
2001 Chen Z, Jiao H, Bühl M, Hirsch A, Thiel W. Theoretical investigation into structures and magnetic properties of smaller fullerenes and their heteroanalogues Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 106: 352-363. DOI: 10.1007/S002140100284  0.316
2001 Beckers H, Bogey M, Breidung J, Bürger H, Demaison J, Dréan P, Paplewski P, Thiel W, Walters A. Millimeter-Wave Spectroscopy, High-Resolution Infrared Spectrum, ab Initio Calculations, and Molecular Geometry of FPS Journal of Molecular Spectroscopy. 210: 213-223. DOI: 10.1006/Jmsp.2001.8462  0.352
2001 Döhring A, Jensen VR, Jolly PW, Thiel W, Weber JC. Steric control of the chromium-catalyzed oligomerization of ethylene1) Macromolecular Symposia. 173: 117-122. DOI: 10.1002/1521-3900(200108)173:1<117::Aid-Masy117>3.0.Co;2-Y  0.314
2000 Willner H, Bach C, Wartchow R, Wang C, Rettig SJ, Trotter J, Jonas V, Thiel W, Aubke F. Syntheses, molecular structures, and vibrational spectra of chloropentacarbonylrhodium(III) and -iridium(III) undecafluorodiantimonate(V), [Rh(CO)5Cl][Sb2F11]2 and [Ir(CO)5Cl][Sb2F11]2: an experimental and density functional study. Inorganic Chemistry. 39: 1933-42. PMID 11428113 DOI: 10.1021/Ic9911926  0.334
2000 Bernhardt E, Willner H, Jonas V, Thiel W, Aubke F. The Tetrakis(carbonyl)dioxoosmium(VI) Cation: trans- Angewandte Chemie (International Ed. in English). 39: 168-171. PMID 10649363 DOI: 10.1002/(Sici)1521-3773(20000103)39:1<168::Aid-Anie168>3.0.Co;2-#  0.344
2000 Beckers H, Bogey M, Breidung J, Bürger H, Dre´an P, Paplewski P, Thiel W, Walters A. FP=S in the gas-phase: Detection by rotationally resolved infrared and millimetre-wave spectra assisted by ab-initio calculations Physical Chemistry Chemical Physics. 2: 2467-2469. DOI: 10.1039/B002625P  0.337
2000 Billeter SR, Turner AJ, Thiel W. Linear scaling geometry optimisation and transition state search in hybrid delocalised internal coordinates Physical Chemistry Chemical Physics. 2: 2177-2186. DOI: 10.1039/A909486E  0.324
2000 Weber W, Thiel W. Orthogonalization corrections for semiempirical methods Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 103: 495-506. DOI: 10.1007/S002149900083  0.325
2000 Patchkovskii S, Thiel W. Nucleus-Independent Chemical Shifts from Semiempirical Calculations Journal of Molecular Modeling. 6: 67-75. DOI: 10.1007/Pl00010736  0.371
2000 Breidung J, Thiel W. Equilibrium Structure and Fundamental Vibrational Wavenumbers in Difluorosilanone: An ab Initio Study Zeitschrift FüR Anorganische Und Allgemeine Chemie. 626: 362-367. DOI: 10.1002/(Sici)1521-3749(200002)626:2<362::Aid-Zaac362>3.0.Co;2-E  0.358
1999 Bürger H, Senzlober M, Thiel W, Breidung J. High Resolution FTIR Spectrum of Chlorofluoroethyne, FCCCl, Below 1000 Cm—1. Analysis of the υ3, υ4 υ5, 2υ4, υ4 + υ5 and 2υ5 Bands, and ab initio Calculations Zeitschrift FüR Naturforschung A. 54. DOI: 10.1515/Zna-1999-3-413  0.304
1999 DEMAISON J, MARGULÈS L, BREIDUNG J, THIEL W, BÜRGER H. Ab initioanharmonic force field, spectroscopic parameters and equilibrium structure of trifluorosilane Molecular Physics. 97: 1053-1067. DOI: 10.1080/00268979909482906  0.354
1999 Breidung J, Thiel W, Gauss J, Stanton JF. Anharmonic force fields from analytic CCSD(T) second derivatives: HOF and F2O The Journal of Chemical Physics. 110: 3687-3696. DOI: 10.1063/1.478258  0.317
1999 Jonas V, Thiel W. Theoretical study on linear dicyanide and dicarbonyl complexes of the metals Au, Hg, and Tl. On the possible existence of a [Tl(CO)2]3+ cation Journal of the Chemical Society-Dalton Transactions. 3783-3790. DOI: 10.1039/A904709C  0.356
1999 Antes I, Thiel W. Adjusted Connection Atoms for Combined Quantum Mechanical and Molecular Mechanical Methods The Journal of Physical Chemistry A. 103: 9290-9295. DOI: 10.1021/Jp991771W  0.311
1999 Jonas V, Thiel W. Symmetry Force Fields for Neutral and Ionic Transition Metal Carbonyl Complexes from Density Functional Theory The Journal of Physical Chemistry A. 103: 1381-1393. DOI: 10.1021/Jp983600H  0.331
1999 Breidung J, Bürger H, McNaughton D, Senzlober M, Thiel W. Ab initio and high resolution infrared study of FCCBr Spectrochimica Acta Part a: Molecular and Biomolecular Spectroscopy. 55: 695-708. DOI: 10.1016/S1386-1425(98)00270-4  0.368
1999 Lohrenz JC, Bühl M, Weber M, Thiel W. A density functional study on the formation of stereoerrors in the stereoselective propene polymerization with zirconocene catalysts Journal of Organometallic Chemistry. 592: 11-21. DOI: 10.1016/S0022-328X(99)00438-6  0.348
1999 Breidung J, Demaison J, Margulès L, Thiel W. Equilibrium structure of SiF4 Chemical Physics Letters. 313: 713-717. DOI: 10.1016/S0009-2614(99)01148-3  0.321
1999 Jacobsen H, Jonas V, Werner D, Messmer A, Panitz J, Berke H, Thiel W. Vibrational Spectra of Nitrosyl-Substituted Transition-Metal Hydride Complexes: An Experimental and Theoretical Study of Carbonyldihydronitrosyl(trimethylphosphine)rhenium ([Re(CO)H2(NO)(PMe3)2]) Helvetica Chimica Acta. 82: 297-307. DOI: 10.1002/(Sici)1522-2675(19990210)82:2<297::Aid-Hlca297>3.0.Co;2-Y  0.33
1999 Herrmann A, Rüttimann M, Gibtner T, Thilgen C, Diederich F, Mordasini T, Thiel W. Achiral and Chiral Higher Adducts of C70 byBingel Cyclopropanation Helvetica Chimica Acta. 82: 261-289. DOI: 10.1002/(Sici)1522-2675(19990210)82:2<261::Aid-Hlca261>3.0.Co;2-X  0.32
1999 Lupinetti AJ, Jonas V, Thiel W, Strauss SH, Frenking G. Trends in Molecular Geometries and Bond Strengths of the Homoleptic d10 Metal Carbonyl Cations [M(CO)n]x+ (Mx+=Cu+, Ag+, Au+, Zn2+, Cd2+, Hg2+;n=1-6): A Theoretical Study Chemistry - a European Journal. 5: 2573-2583. DOI: 10.1002/(Sici)1521-3765(19990903)5:9<2573::Aid-Chem2573>3.0.Co;2-J  0.338
1999 Beckers H, Breidung J, Bürger H, Köppe R, Kötting C, Sander W, Schnöckel H, Thiel W. Difluorosilanethione F2Si=S by Flash Vacuum Thermolysis of (F3Si)2S and by Reaction of SiS with F2 – Matrix Studies and Ab initio Calculations European Journal of Inorganic Chemistry. 1999: 2013-2019. DOI: 10.1002/(Sici)1099-0682(199911)1999:11<2013::Aid-Ejic2013>3.0.Co;2-K  0.301
1998 Rotger M, Boudon V, Lavorel B, Sommer S, Bürger H, Breidung J, Thiel W, Bétrencourt M, Deroche J-. Ab Initio Calculations and High-Resolution Spectroscopy of the Bending Pentad of SiH2D2 in the 10–16 μm Region Journal of Molecular Spectroscopy. 192: 294-308. PMID 9831496 DOI: 10.1006/Jmsp.1998.7695  0.313
1998 Fleischer H, Brain PT, Rankin DWH, Robertson HE, Bühl M, Thiel W. Gas-phase molecular structures of bis(chloromethylsilyl)amine and bis(chloromethylsilyl)methylamine by electron diffraction and ab initio calculations; experimental support for n(N)–σ*(Si–Cl) hyperconjugation‡ Journal of the Chemical Society-Dalton Transactions. 593-600. DOI: 10.1039/A708219C  0.344
1998 Jonas V, Thiel W. 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) Organometallics. 17: 353-360. DOI: 10.1021/Om9705822  0.358
1998 Patchkovskii S, Thiel W. C60Dimers:  A Route to Endohedral Fullerene Compounds? Journal of the American Chemical Society. 120: 556-563. DOI: 10.1021/Ja972456V  0.405
1998 Filatov M, Thiel W. Tests of a density functional with Laplacian terms: activation barriers and bond-stretching energies Chemical Physics Letters. 295: 467-474. DOI: 10.1016/S0009-2614(98)00980-4  0.359
1998 Mordasini TZ, Hanser C, Thiel W. Molecular structure of the fullerene C70 at 825°C: Chemical Physics Letters. 288: 183-187. DOI: 10.1016/S0009-2614(98)00265-6  0.306
1998 Breidung J, Thiel W. Anharmonic force field and spectroscopic constants of silene: an ab initio study Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 100: 183-190. DOI: 10.1007/S002140050378  0.345
1997 FILATOV M, THIEL W. A new gradient-corrected exchange-correlation density functional Molecular Physics. 91: 847-860. DOI: 10.1080/002689797170950  0.344
1997 Bailleux S, Bogey M, Demaison J, Bürger H, Senzlober M, Breidung J, Thiel W, Fajgar R, Pola J. The equilibrium structure of silene H2C=SiH2 from millimeter wave spectra and from ab initio calculations The Journal of Chemical Physics. 106: 10016-10026. DOI: 10.1063/1.473642  0.358
1997 Patchkovskii S, Thiel W. Equilibrium yield for helium incorporation into buckminsterfullerene: Quantum-chemical evaluation The Journal of Chemical Physics. 106: 1796-1799. DOI: 10.1063/1.473336  0.377
1997 McGrady GS, Downs AJ, Bednall NC, McKean DC, Thiel W, Jonas V, Frenking G, Scherer W. Infrared spectrum and structure of Me2TiCl2 and quantum mechanical calculations of geometries and force fields for MeTiCl3 and Me2TiCl2 Journal of Physical Chemistry A. 101: 1951-1968. DOI: 10.1021/Jp962976X  0.366
1997 Thiel W. Computational methods for large molecules Journal of Molecular Structure-Theochem. 1-6. DOI: 10.1016/S0166-1280(97)00039-0  0.347
1997 Heyd J, Thiel W, Weber W. Rotation and inversion barriers in N-methylmethanesulfonamide from ab initio calculations Journal of Molecular Structure: Theochem. 391: 125-130. DOI: 10.1016/S0166-1280(96)04743-4  0.373
1997 Barluenga J, González JM, Llorente I, Campos PJ, Rodríguez MA, Thiel W. Theoretical evidence for stereoselective lithiations of 2-alkoxy-1,1-diiodo-1-alkenes An ab initio study Journal of Organometallic Chemistry. 548: 185-189. DOI: 10.1016/S0022-328X(97)00403-8  0.363
1997 Dressler S, Thiel W. Anharmonic force fields from density functional theory Chemical Physics Letters. 273: 71-78. DOI: 10.1016/S0009-2614(97)00552-6  0.32
1997 Breidung J, Thiel W, Demaison J. Equilibrium structure of PH2Br Chemical Physics Letters. 266: 515-520. DOI: 10.1016/S0009-2614(97)00025-0  0.333
1997 Bürger H, Weinrath P, Dressler S, Hansen T, Thiel W. High Resolution Infrared Studies and Quantum-Chemical Calculations on MnO3F Journal of Molecular Spectroscopy. 183: 139-150. DOI: 10.1006/Jmsp.1996.7230  0.353
1997 Patchkovskii S, Thiel W. Radical Impurity Mechanisms for Helium Incorporation into Buckminsterfullerene Helvetica Chimica Acta. 80: 495-509. DOI: 10.1002/Hlca.19970800214  0.318
1997 Cardullo F, Seiler P, Isaacs L, Nierengarten J, Haldimann RF, Diederich F, Mordasini-Denti T, Thiel W, Boudon C, Gisselhrccht J, Gross M. Bis- through Tetrakis-Adducts of C60 by Reversible Tether-Directed Remote Functionalization and systematic investigation of the changes in fullerene properties as a function of degree, pattern, and nature of functionalization Helvetica Chimica Acta. 80: 343-371. DOI: 10.1002/Hlca.19970800203  0.381
1996 Breidung J, Thiel W. Equilibrium Structure and Spectroscopic Constants of Dichloroethyne: An ab Initio Study Journal of Molecular Spectroscopy. 185: 115-122. PMID 11148104 DOI: 10.1006/Jmsp.2000.8244  0.337
1996 Jonas V, Thiel W. Theoretical study of the vibrational spectra of the transition‐metal carbonyl hydrides HM(CO)5 (M=Mn, Re), H2M(CO)4 (M=Fe, Ru, Os), and HM(CO)4 (M=Co, Rh, Ir) The Journal of Chemical Physics. 105: 3636-3648. DOI: 10.1063/1.472234  0.361
1996 Bürger H, Ma S, Breidung J, Thiel W. Abinitiocalculations and high resolution infrared investigation on XeF4 The Journal of Chemical Physics. 104: 4945-4953. DOI: 10.1063/1.471266  0.382
1996 Bakowies D, Thiel W. Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches The Journal of Physical Chemistry. 100: 10580-10594. DOI: 10.1021/Jp9536514  0.347
1996 Patchkovskii S, Thiel W. How Does Helium Get into Buckminsterfullerene? Journal of the American Chemical Society. 118: 7164-7172. DOI: 10.1021/Ja9607695  0.36
1996 Dréan P, Paplewski M, Demaison J, Breidung J, Thiel W, Beckers H, Bürger H. Millimeter-Wave Spectra, ab Initio Calculations, and Structures of Fluorophosphane and Chlorophosphane Inorganic Chemistry. 35: 7671-7678. DOI: 10.1021/Ic960546F  0.357
1996 Cioslowski J, Patchkovskii S, Thiel W. Electronic structures, geometries, and energetics of highly charged cations of the C60 fullerene Chemical Physics Letters. 248: 116-120. DOI: 10.1016/0009-2614(95)01275-3  0.312
1996 Thiel W, Voityuk AA. Extension of the MNDO formalism tod orbitals: Integral approximations and preliminary numerical results Theoretica Chimica Acta. 93: 315-315. DOI: 10.1007/Bf01127509  0.311
1996 Patchkovskii S, Thiel W. Analytical first derivatives of the energy in the MNDO half-electron open-shell treatment Theoretica Chimica Acta. 93: 87-99. DOI: 10.1007/Bf01113550  0.318
1996 Bakowies D, Thiel W. Semiempirical treatment of electrostatic potentials and partial charges in combined quantum mechanical and molecular mechanical approaches Journal of Computational Chemistry. 17: 87-108. DOI: 10.1002/(Sici)1096-987X(19960115)17:1<87::Aid-Jcc8>3.0.Co;2-X  0.347
1995 Jonas V, Thiel W. 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] The Journal of Chemical Physics. 102: 8474-8484. DOI: 10.1063/1.468839  0.319
1995 Bakowies D, Buehl M, Thiel W. Can Large Fullerenes Be Spherical? Journal of the American Chemical Society. 117: 10113-10118. DOI: 10.1021/Ja00145A025  0.305
1995 Buehl M, Thiel W, Fleischer U, Kutzelnigg W. Ab Initio Computation of 77Se NMR Chemical Shifts with the IGLO-SCF, the GIAO-SCF, and the GIAO-MP2 Methods The Journal of Physical Chemistry. 99: 4000-4007. DOI: 10.1021/J100012A021  0.317
1995 Bakowies D, Bühl M, Thiel W. A density functional study on the shape of C180 and C240 fullerenes Chemical Physics Letters. 247: 491-493. DOI: 10.1016/S0009-2614(95)01222-2  0.327
1995 Coats A, McKean D, Starcke C, Thiel W. Experimental and theoretical infrared intensities of the fundamental bands of zinc, cadmium and mercury dimethyls; electro-optical parameters, atomic polar tensors and effective atomic charges Spectrochimica Acta Part a: Molecular and Biomolecular Spectroscopy. 51: 685-697. DOI: 10.1016/0584-8539(94)00144-Z  0.306
1995 Breidung J, Thiel W. The Anharmonic Force Fields of Arsine, Stibine, and Bismutine Journal of Molecular Spectroscopy. 169: 166-180. DOI: 10.1006/Jmsp.1995.1012  0.345
1994 Beckers H, Bürger H, Kuna R, Paplewski M, Thiel W. Ab initio calculations on monohalogenophosphanes PH2X (X=F,Cl,Br,I), and experimental detection and characterization of PH2F and PH2Cl by high resolution infrared spectroscopy The Journal of Chemical Physics. 101: 5585-5595. DOI: 10.1063/1.468460  0.39
1994 Bürger H, Kuna R, Ma S, Breidung J, Thiel W. The vibrational spectra of krypton and xenon difluoride: High‐resolution infrared studies and ab initio calculations The Journal of Chemical Physics. 101: 1-14. DOI: 10.1063/1.468170  0.358
1994 Thiel W, Voityuk AA. Extension of MNDO to d orbitals: parameters and results for silicon Journal of Molecular Structure: Theochem. 313: 141-154. DOI: 10.1016/0166-1280(94)85037-2  0.304
1994 Heinemann C, Herrmann WA, Thiel W. Theoretical study of stable silylenes and germylenes Journal of Organometallic Chemistry. 475: 73-84. DOI: 10.1016/0022-328X(94)84009-1  0.402
1994 Breidung J, Thiel W. Theoretical study of the harmonic and anharmonic force fields of phosphorus pentafluoride Journal of Molecular Structure. 320: 39-47. DOI: 10.1016/0022-2860(93)08003-M  0.321
1994 Heinemann C, Thiel W. Ab initio study on the stability of diaminocarbenes Chemical Physics Letters. 217: 11-16. DOI: 10.1016/0009-2614(93)E1360-S  0.375
1993 Slanina Z, FranÇlois J, Kolb M, Bakowies D, Thiel W. Calculated Relative Stabilities of C84 Fullerene Science and Technology. 1: 221-230. DOI: 10.1080/10641229308018364  0.323
1993 Hein TA, Thiel W, Lee TJ. Ab initio study of the stability and vibrational spectra of plumbane, methylplumbane, and homologous compounds Journal of Physical Chemistry. 97: 4381-4385. DOI: 10.1021/J100119A021  0.326
1993 Kolb M, Thiel W. Beyond the MNDO model: Methodical considerations and numerical results Journal of Computational Chemistry. 14: 775-789. DOI: 10.1002/Jcc.540140704  0.34
1993 Kolb M, Thiel W. MNDO parameters for helium: Optimization, tests, and application to endohedral fullerene?helium complexes Journal of Computational Chemistry. 14: 37-44. DOI: 10.1002/Jcc.540140108  0.33
1992 Bürger H, Kuna R, Pawelke G, Sommer S, Thiel W. High Resolution FTIR Study of the ν8 Band and ab initio Calculation of the Harmonic and Anharmonic Force Field of Difluoromethanimine, CF2NH Zeitschrift FüR Naturforschung A. 47. DOI: 10.1515/Zna-1992-0306  0.312
1992 Breidung J, Schneider W, Thiel W, Lee TJ. The vibrational frequencies of difluoroethyne The Journal of Chemical Physics. 97: 3498-3499. DOI: 10.1063/1.462984  0.333
1992 Ernsting NP, Arthen‐Engeland T, Rodriguez MA, Thiel W. State‐selectivity of excited‐state intramolecular proton transfer in a ‘‘double’’ benzoxazole: Jet spectroscopy and semiempirical calculations The Journal of Chemical Physics. 97: 3914-3919. DOI: 10.1063/1.462930  0.372
1992 Kippels C, Thiel W, McKean D, Coats A. The harmonic force fields of dimethyl zinc, cadmium and mercury: A joint theoretical and experimental study Spectrochimica Acta Part a: Molecular Spectroscopy. 48: 1067-1082. DOI: 10.1016/0584-8539(92)80116-E  0.324
1992 Bakowies D, Kolb M, Thiel W, Richard S, Ahlrichs R, Kappes MM. Quantum-chemical study of C84 fulleren isomers Chemical Physics Letters. 200: 411-417. DOI: 10.1016/0009-2614(92)87013-F  0.319
1992 Brumm M, Frenking G, Breidung J, Thiel W. Large discrepancies between the theoretically predicted and experimentally observed vibrational frequencies of ONCl+2 and ONClF+ Chemical Physics Letters. 197: 330-334. DOI: 10.1016/0009-2614(92)85778-9  0.323
1992 Bakowies D, Gelessus A, Thiel W. Quantum-chemical study of C78 fullerene isomers Chemical Physics Letters. 197: 324-329. DOI: 10.1016/0009-2614(92)85777-8  0.369
1992 Bakowies D, Thiel W. Theoretical study of buckminsterfullerene derivatives C60Xn (X=H, F; n=2, 36, 60) Chemical Physics Letters. 192: 236-242. DOI: 10.1016/0009-2614(92)85458-M  0.362
1992 Krömer R, Thiel W. Ab initio calculation of harmonic force fields and vibrational spectra for trichloromethyltitanium and related compounds Chemical Physics Letters. 189: 105-111. DOI: 10.1016/0009-2614(92)85107-L  0.35
1992 Thiel W, Voityuk AA. Extension ofMNDO tod orbitals: Parameters and results for the halogens International Journal of Quantum Chemistry. 44: 807-829. DOI: 10.1002/Qua.560440511  0.342
1992 Breidung J, Thiel W. A systematicab initio study of the group V trihalidesMX3 and pentahalidesMX5 (M = P?Bi,X = F?I) Journal of Computational Chemistry. 13: 165-176. DOI: 10.1002/Jcc.540130208  0.376
1991 Bürger H, Schneider W, Sommer S, Thiel W, Willner H. The vibrational spectrum and rotational constants of difluoroethyne FC 3/4 CF. Matrix and high resolution infrared studies andabinitiocalculations The Journal of Chemical Physics. 95: 5660-5669. DOI: 10.1063/1.461640  0.362
1991 Kaupert C, Heydtmann H, Thiel W. The vibrational spectra of the monohalogenated cyclopropanes: Ab initio calculations and an experimental study of fluorocyclopropane Chemical Physics. 156: 85-93. DOI: 10.1016/0301-0104(91)87040-3  0.306
1991 Bakowies D, Thiel W. Theoretical infrared spectra of large carbon clusters Chemical Physics. 151: 309-321. DOI: 10.1016/0301-0104(91)80017-C  0.312
1990 Beckers H, Breidung J, Bürger H, Kuna R, Rahner A, Schneider W, Thiel W. High‐resolution rotation–vibration spectroscopy of difluorophosphorane: A combined theoretical and experimental study The Journal of Chemical Physics. 93: 4603-4614. DOI: 10.1063/1.458700  0.36
1990 Breidung J, Schneider W, Thiel W, Schaefer HF. The anharmonic force fields of PH3, PHF2, PF3, PH5, and H3PO Journal of Molecular Spectroscopy. 140: 226-236. DOI: 10.1016/0022-2852(90)90136-E  0.32
1989 Schneider W, Thiel W. Anharmonic force fields from analytic second derivatives: Method and application to methyl bromide Chemical Physics Letters. 157: 367-373. DOI: 10.1016/0009-2614(89)87263-X  0.31
1988 Thiel W, Scuseria G, Schaefer HF, Allen WD. The anharmonic force fields of HOF and F2O The Journal of Chemical Physics. 89: 4965-4975. DOI: 10.1063/1.455639  0.319
1988 Thiel W. Semiempirical methods: current status and perspectives Tetrahedron. 44: 7393-7408. DOI: 10.1016/S0040-4020(01)86235-9  0.308
1988 Thiel W, Yamaguchi Y, Schaefer HF. The anharmonic force fields of silyl fluoride and silyl chloride Journal of Molecular Spectroscopy. 132: 193-206. DOI: 10.1016/0022-2852(88)90068-9  0.333
1988 Higgins D, Thomson C, Thiel W. Comparison of semiempirical MO methods for open-shell systems Journal of Computational Chemistry. 9: 702-707. DOI: 10.1002/Jcc.540090616  0.319
1987 Schneider W, Thiel W. Abinitiocalculation of harmonic force fields and vibrational spectra for the methyl, silyl, germyl, and stannyl halides The Journal of Chemical Physics. 86: 923-936. DOI: 10.1063/1.452239  0.365
1987 Cremer D, Thiel W. On the importance of size-consistency corrections in semiempirical MNDOC calculations Journal of Computational Chemistry. 8: 48-50. DOI: 10.1002/Jcc.540080106  0.352
1986 Schröder S, Thiel W. Comparison of semiempirical and ab initio transition states for organic reactions Journal of Molecular Structure: Theochem. 138: 141-150. DOI: 10.1016/0166-1280(86)87017-8  0.393
1985 Schroeder S, Thiel W. Comparison of semiempirical and ab initio transition states Journal of the American Chemical Society. 107: 4422-4430. DOI: 10.1002/Chin.198545095  0.301
1984 Thiel W. Theoretical analysis of photoelectron angular distributions in hydrogen chloride Journal of Electron Spectroscopy and Related Phenomena. 34: 399-405. DOI: 10.1016/0368-2048(84)80052-3  0.301
1984 Kreile J, Schweig A, Thiel W. Shape resonances in photoionization: Correlation with STO-3G MO results Chemical Physics Letters. 108: 259-265. DOI: 10.1016/0009-2614(84)87061-X  0.547
1983 Thiel W. Theoretical analysis of photoelectron angular distributions of linear molecules Chemical Physics. 77: 103-122. DOI: 10.1016/0301-0104(83)85068-X  0.329
1983 Kreile J, Schweig A, Thiel W. Shape resonances in the valence-shell photoionization of cyanogen Chemical Physics Letters. 100: 351-357. DOI: 10.1016/0009-2614(83)80285-1  0.533
1982 Boche G, Heidenhain F, Thiel W, Eiben R. Aromatizität als Funktion des Ionenpaarcharakters: Akzeptor-substituierte Cyclononatetraenyl-Anionen, Enolat-Anionen mit variablen Ladungsverteilungen und ungewöhnlichen konformativen Eigenschaften Chemische Berichte. 115: 3167-3190. DOI: 10.1002/Cber.19821150921  0.31
1981 Thiel W. A comparative theoretical study of photoionization cross sections and angular distributions Chemical Physics. 57: 227-243. DOI: 10.1016/0301-0104(81)80037-7  0.31
1981 Kreile J, Schweig A, Thiel W. Experimental and theoretical investigation of the photoionization of acetylene1 1 Part 93 of Theory and Application of Photoelectron Spectroscopy. For part 92, see ref. [1]. Chemical Physics Letters. 79: 547-552. DOI: 10.1016/0009-2614(81)85033-6  0.551
1981 Schweig A, Thiel W. MNDOC study of excited states Journal of the American Chemical Society. 103: 1425-1431. DOI: 10.1002/Chin.198127058  0.506
1980 Thiel W. Multipole Analysis of MNDO Results Journal of the Chemical Society, Faraday Transactions. 76: 302-308. DOI: 10.1039/F29807600302  0.329
1980 Kos A, Poppinger D, von Ragué Schleyer P, Thiel W. C2Li6 structural isomers Tetrahedron Letters. 21: 2151-2154. DOI: 10.1016/S0040-4039(00)78983-0  0.383
1980 Schweig A, Thiel W. The C4H4CO potential surface. Reactions involving bicyclo[2.1.0]pentenone Journal of Computational Chemistry. 1: 129-133. DOI: 10.1002/Jcc.540010204  0.548
1979 Woynar H, Schäfer H, Berndt A, Thiel W, Schweig A. On the Conformation of Sterically Hindered Aniline Cation Radicals and Benzyl Cations | Konfonnation sterisch gehinderter Anilin-Kationradikale und Benzyl-Kationen Zeitschrift Fur Naturforschung - Section B Journal of Chemical Sciences. 34: 1339-1340. DOI: 10.1515/Znb-1979-0937  0.519
1979 Schweig A, Thiel W. MNDO study of tetra-tert-butyltetrahedrane and tetra-tert-butylcyclobutadiene and of their thermal interconversion Journal of the American Chemical Society. 101: 4742-4743. DOI: 10.1021/Ja00510A058  0.47
1979 Lauer G, Schulte KW, Schweig A, Thiel W. Geometry optimizations with explicit inclusion of electron correlation Theoretica Chimica Acta. 52: 319-328. DOI: 10.1007/Bf00549091  0.526
1979 Mueller C, Schweig A, Thiel W, Grahn W, Bergman RG, Vollhardt KPC. Theory and application of photoelectron spectroscopy. 80. Photoelectron spectra of 2,5-dehydrotropylidene, 3,6-dehydrooxepin, and fulvenallene Journal of the American Chemical Society. 101: 5579-5581. DOI: 10.1002/Chin.198001041  0.509
1978 Eck V, Lauer G, Schweig A, Thiel W, Vermeer H. Preparation and Investigation of Cyclopentadienone by Variable Temperature Photoelectron Spectroscopy (VTPES) | Erzeugung und Untersuchung des Cyclopentadienons mit der Methode der temperaturabhängigen Photoelektronenspektroskopie Zeitschrift Fur Naturforschung - Section a Journal of Physical Sciences. 33: 383-385. DOI: 10.1515/Zna-1978-0320  0.484
1978 Schweig A, Thiel W. Theoretical study of complexes of cyclobutadiene with carbonmonoxide and carbondioxide Tetrahedron Letters. 19: 1841-1844. DOI: 10.1016/S0040-4039(01)94685-4  0.497
1978 Dewar MJ, Ford GP, McKee ML, Rzepa HS, Thiel W, Yamaguchi Y. Semiempirical calculations of molecular vibrational frequencies: The MNDO method Journal of Molecular Structure. 43: 135-138. DOI: 10.1016/0022-2860(78)85037-6  0.697
1978 Hase HL, Lauer G, Schulte KW, Schweig A, Thiel W. Calculated photoelectron spectra of singlet and triplet methylene Chemical Physics Letters. 54: 494-497. DOI: 10.1016/0009-2614(78)85269-5  0.594
1978 SCHMIDT H, SCHWEIG A, THIEL W, JONES MJ. ChemInform Abstract: THEORY AND APPLICATION OF PHOTOELECTRON SPECTROSCOPY. 73. PHOTOELECTRON SPECTRA AND MNDO-CALCULATIONS FOR (N)PARACYCLOPHANES Chemischer Informationsdienst. 9. DOI: 10.1002/Chin.197830043  0.541
1978 Schmidt H, Schweig A, Thiel W, Jones M. Photoelektronenspektren und MNDO‐Rechnungen für [n]Paracyclophane Chemische Berichte. 111: 1958-1961. DOI: 10.1002/Cber.19781110529  0.506
1975 Dewar MJS, Haddon RC, Li W, Thiel W, Weiner PK. Ground states of molecules. XXXI. MINDO/3 study of methylene, nitrenium ion, and oxygen Journal of the American Chemical Society. 97: 4540-4545. DOI: 10.1021/Ja00849A015  0.447
1975 Dewar MJS, Griffin AC, Thiel W, Turchi IJ. Possible mechanism for the formation of oxiranes in reactions of singlet molecular oxygen with olefins Journal of the American Chemical Society. 97: 4439-4440. DOI: 10.1021/Ja00848A072  0.588
1975 Dewar MJS, Komornicki A, Thiel W, Schweig A. Calculation of photoionization cross sections using ab-initio wavefunctions and the plane wave approximation Chemical Physics Letters. 31: 286-290. DOI: 10.1016/0009-2614(75)85022-6  0.566
1975 DEWAR MJS, HADDON RC, LI W, THIEL W, WEINER PK. ChemInform Abstract: GROUND STATES OF MOLECULES PART 31, MINDO/3 STUDY OF CH2, NH2(+), AND O2 Chemischer Informationsdienst. 6. DOI: 10.1002/Chin.197542063  0.447
1975 Dewar MJS, Griffin AC, Thiel W, Turchi IJ. A Possible Mechanism For The Formation Of Oxiranes In Reactions Of Singlet Molecular Oxygen With Olefins Cheminform. 6. DOI: 10.1002/Chin.197541128  0.588
1974 Schweig A, Thiel W. Photoionization cross sections: He I- and He II-photoelectron spectra of homologous oxygen and sulphur compounds Molecular Physics. 27: 265-268. DOI: 10.1080/00268977400100241  0.491
1974 Schweig A, Thiel W. Photoionization cross sections in the valence electron approximation. III. Nonlinear molecules (theory) The Journal of Chemical Physics. 60: 951-957. DOI: 10.1063/1.1681172  0.544
1974 Schweig A, Thiel W. Photoionization cross sections: Interpretation of band intensities in He I and He II photoelectron spectra Journal of Electron Spectroscopy and Related Phenomena. 3: 27-38. DOI: 10.1016/0368-2048(74)80072-1  0.558
1973 Schweig A, Thiel W. Photoionization cross sections: He I and He II photoelectron spectra of fluorine compounds Journal of Electron Spectroscopy and Related Phenomena. 2: 199-200. DOI: 10.1016/0368-2048(73)80009-X  0.49
1973 Schweig A, Thiel W. Photoionization cross sections: He I and He II photoelectron spectra of saturated three-membered rings Chemical Physics Letters. 21: 541-543. DOI: 10.1016/0009-2614(73)80303-3  0.529
1973 DECHANT P, SCHWEIG A, THIEL W. ChemInform Abstract: THEORIE UND ANWENDUNG DER PHOTOELEKTRONENSPEKTROSKOPIE 23. MITT. PHOTOIONISIERUNGSQUERSCHNITTE, UNTERSCHIEDLICHE RELATIVE BANDENINTENSITAETEN IN HE-I- UND HE-II-PHOTOELEKTRONENSPEKTREN Chemischer Informationsdienst. 4: no-no. DOI: 10.1002/Chin.197325068  0.49
1973 Dechant P, Schweig A, Thiel W. Photoionization Cross Sections: Differing Relative Band Intensities in He-I and He-II Photoelectron Spectra Angewandte Chemie International Edition in English. 12: 308-309. DOI: 10.1002/Anie.197303081  0.498
1973 Dechant P, Schweig A, Thiel W. Photoionisierungsquerschnitte: Unterschiedliche relative Bandenintensitäten in He-I- und He-II-Photoelektronenspektren Angewandte Chemie. 85: 358-359. DOI: 10.1002/Ange.19730850818  0.464
1972 Thiel W, Schweig A. Photoionization cross sections in the valence electron approximation. Relative intensities in the HeI photoelectron spectra of linear molecules Chemical Physics Letters. 16: 409-413. DOI: 10.1016/0009-2614(72)80304-X  0.538
1971 Thiel W, Schweig A. Photoionization cross sections in the valence electron approximation. I. Linear molecules Chemical Physics Letters. 12: 49-52. DOI: 10.1016/0009-2614(71)80613-9  0.529
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