Search Results - Thiel, Walter

Refine Results
  1. 1
    Computational Insights into an Enzyme-Catalyzed [4+2] Cycloaddition

    Computational Insights into an Enzyme-Catalyzed [4+2] Cycloaddition by Zheng, Yiying, Thiel, Walter

    Published 2017
    Get full text Get full text Get full text
    Text
    Save to List
    Saved in:
  2. 2
    Equilibrium Structures of the Phosphorus Trihalides PF(3) and PCl(3), and the Phosphoranes PH(3)F(2), PF(5), PCl(3)F(2), and PCl(5)

    Equilibrium Structures of the Phosphorus Trihalides PF(3) and PCl(3), and the Phosphoranes PH(3)F(2), PF(5), PCl(3)F(2), and PCl(5) by Breidung, Jürgen, Thiel, Walter

    Published 2019
    Get full text Get full text Get full text
    Text
    Save to List
    Saved in:
  3. 3
    Photoswitching of Salicylidene Methylamine: A Theoretical Photodynamics Study

    Photoswitching of Salicylidene Methylamine: A Theoretical Photodynamics Study by Spörkel, Lasse, Jankowska, Joanna, Thiel, Walter

    Published 2014
    Get full text Get full text Get full text
    Text
    Save to List
    Saved in:
  4. 4
    A glutamine amide flip elicits long distance allosteric responses in the LOV protein Vivid

    A glutamine amide flip elicits long distance allosteric responses in the LOV protein Vivid by Ganguly, Abir, Thiel, Walter, Crane, Brian R.

    Published 2017
    Get full text Get full text Get full text
    Text
    Save to List
    Saved in:
  5. 5
    Nonadiabatic Excited-State Dynamics with Machine Learning

    Nonadiabatic Excited-State Dynamics with Machine Learning by Dral, Pavlo O., Barbatti, Mario, Thiel, Walter

    Published 2018
    Get full text Get full text Get full text
    Text
    Save to List
    Saved in:
  6. 6
    Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections

    Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections by Dral, Pavlo O., Wu, Xin, Thiel, Walter

    Published 2019
    Get full text Get full text Get full text
    Text
    Save to List
    Saved in:
  7. 7
    Coupling and uncoupling mechanisms in the methoxythreonine mutant of cytochrome P450cam: a quantum mechanical/molecular mechanical study

    Coupling and uncoupling mechanisms in the methoxythreonine mutant of cytochrome P450cam: a quantum mechanical/molecular mechanical study by Altarsha, Muhannad, Benighaus, Tobias, Kumar, Devesh, Thiel, Walter

    Published 2009
    Get full text Get full text Get full text
    Text
    Save to List
    Saved in:
  8. 8
    Distinct Protein Hydration Water Species Defined by Spatially Resolved Spectra of Intermolecular Vibrations

    Distinct Protein Hydration Water Species Defined by Spatially Resolved Spectra of Intermolecular Vibrations by Pattni, Viren, Vasilevskaya, Tatiana, Thiel, Walter, Heyden, Matthias

    Published 2017
    Get full text Get full text Get full text
    Text
    Save to List
    Saved in:
  9. 9
    Quantum Mechanics/Molecular Mechanics Calculation of the Raman Spectra of the Phycocyanobilin Chromophore in α-C-Phycocyanin

    Quantum Mechanics/Molecular Mechanics Calculation of the Raman Spectra of the Phycocyanobilin Chromophore in α-C-Phycocyanin by Mroginski, Maria Andrea, Mark, Franz, Thiel, Walter, Hildebrandt, Peter

    Published 2007
    Get full text Get full text Get full text
    Text
    Save to List
    Saved in:
  10. 10
    Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations

    Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations by Dral, Pavlo O., von Lilienfeld, O. Anatole, Thiel, Walter

    Published 2015
    Get full text Get full text Get full text
    Text
    Save to List
    Saved in:
  11. 11
    On the convergence of multi-scale free energy simulations

    On the convergence of multi-scale free energy simulations by König, Gerhard, Brooks, Bernard R., Thiel, Walter, York, Darrin M.

    Published 2018
    Get full text Get full text Get full text
    Text
    Save to List
    Saved in:
  12. 12
    The Effect of Heme Environment on the Hydrogen Abstraction Reaction of Camphor in P450(cam) Catalysis: A QM/MM Study

    The Effect of Heme Environment on the Hydrogen Abstraction Reaction of Camphor in P450(cam) Catalysis: A QM/MM Study by Altun, Ahmet, Guallar, Victor, Friesner, Richard A., Shaik, Sason, Thiel, Walter

    Published 2006
    Get full text Get full text Get full text
    Text
    Save to List
    Saved in:
  13. 13
    Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties

    Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties by Dral, Pavlo O., Wu, Xin, Spörkel, Lasse, Koslowski, Axel, Thiel, Walter

    Published 2016
    Get full text Get full text Get full text
    Text
    Save to List
    Saved in:
  14. 14
    Photoisomerization of Arylazopyrazole Photoswitches: Stereospecific Excited‐State Relaxation

    Photoisomerization of Arylazopyrazole Photoswitches: Stereospecific Excited‐State Relaxation by Wang, Ya‐Ting, Liu, Xiang‐Yang, Cui, Ganglong, Fang, Wei‐Hai, Thiel, Walter

    Published 2016
    Get full text Get full text Get full text
    Text
    Save to List
    Saved in:
  15. 15
    Formation of Ruthenium Carbenes by gem‐Hydrogen Transfer to Internal Alkynes: Implications for Alkyne trans‐Hydrogenation

    Formation of Ruthenium Carbenes by gem‐Hydrogen Transfer to Internal Alkynes: Implications for Alkyne trans‐Hydrogenation by Leutzsch, Markus, Wolf, Larry M., Gupta, Puneet, Fuchs, Michael, Thiel, Walter, Farès, Christophe, Fürstner, Alois

    Published 2015
    Get full text Get full text Get full text
    Text
    Save to List
    Saved in:
  16. 16
    Excited-State Decay Paths in Tetraphenylethene Derivatives

    Excited-State Decay Paths in Tetraphenylethene Derivatives by Gao, Yuan-Jun, Chang, Xue-Ping, Liu, Xiang-Yang, Li, Quan-Song, Cui, Ganglong, Thiel, Walter

    Published 2017
    Get full text Get full text Get full text
    Text
    Save to List
    Saved in:
  17. 17
    Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters

    Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters by Dral, Pavlo O., Wu, Xin, Spörkel, Lasse, Koslowski, Axel, Weber, Wolfgang, Steiger, Rainer, Scholten, Mirjam, Thiel, Walter

    Published 2016
    Get full text Get full text Get full text
    Text
    Save to List
    Saved in:
  18. 18
    Competitive solvent-molecule interactions govern primary processes of diphenylcarbene in solvent mixtures

    Competitive solvent-molecule interactions govern primary processes of diphenylcarbene in solvent mixtures by Knorr, Johannes, Sokkar, Pandian, Schott, Sebastian, Costa, Paolo, Thiel, Walter, Sander, Wolfram, Sanchez-Garcia, Elsa, Nuernberger, Patrick

    Published 2016
    Get full text Get full text Get full text
    Text
    Save to List
    Saved in:
  19. 19
    A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes

    A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes by König, Gerhard, Pickard, Frank C., Huang, Jing, Thiel, Walter, MacKerell, Alexander D., Brooks, Bernard R., York, Darrin M.

    Published 2018
    Get full text Get full text Get full text
    Text
    Save to List
    Saved in:
  20. 20
    Changes in active site histidine hydrogen bonding trigger cryptochrome activation

    Changes in active site histidine hydrogen bonding trigger cryptochrome activation by Ganguly, Abir, Manahan, Craig C., Top, Deniz, Yee, Estella F., Lin, Changfan, Young, Michael W., Thiel, Walter, Crane, Brian R.

    Published 2016
    Get full text Get full text Get full text
    Text
    Save to List
    Saved in:

Search Tools: