Suchergebnisse

Zeitschriftenartikel (19)

2019
Zeitschriftenartikel
Wu, X.; Dral, P. O.; Koslowski, A.; Thiel, W. Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation. Journal of Computational Chemistry 2019, 40, 638–649.
2018
Zeitschriftenartikel
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 2018, 148.
2016
Zeitschriftenartikel
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 2016, 12, 4400–4422.
Zeitschriftenartikel
Guo, Y.; Beyle, F. E.; Bold, B. M.; Watanabe, H. C.; 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 2016, 7, 3879–3891.
Zeitschriftenartikel
Dral, P. O.; Wu, X.; Spörkel, L.; Koslowski, A.; Thiel, W. Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties. Journal of Chemical Theory and Computation 2016, 12, 1097–1120.
Zeitschriftenartikel
Dral, P. O.; Wu, X.; Spörkel, 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 2016, 12, 1082–1096.
2014
Zeitschriftenartikel
Spörkel, L.; Cui, G.; Koslowski, A.; Thiel, W. Nonequilibrium H/D Isotope Effects from Trajectory-Based Nonadiabatic Dynamics. The Journal of Physical Chemistry A 2014, 118, 152–157.
Zeitschriftenartikel
Gámez, J. A.; Koslowski, A.; Thiel, W. Enhanced E → Z photoisomerisation in 2-aminoazobenzene. RSC Advances 2014, 4, 1886–1889.
2013
Zeitschriftenartikel
Gámez, J. A.; Weingart, O.; Koslowski, A.; Thiel, W. Periodic decay in the photoisomerisation of p-aminoazobenzene. Physical Chemistry Chemical Physics 2013, 15, 11814–11821.
2012
Zeitschriftenartikel
Gámez Martinez, J. A.; Weingart, O.; Koslowski, A.; Thiel, W. Cooperating Dinitrogen and Phenyl Rotations in trans-Azobenzene Photoisomerization. Journal of Chemical Theory and Computation 2012, 8, 2352–2358.
Zeitschriftenartikel
Schönborn, J. B.; Koslowski, A.; Thiel, W.; Hartke, B. Photochemical Dynamics of E-iPr-Furylfulgide. Physical Chemistry Chemical Physics 2012, 14, 12193–12201.
Zeitschriftenartikel
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 2012, 8, 2272–2281.
2011
Zeitschriftenartikel
Weingart, O.; Lan, Z. G.; Koslowski, A.; Thiel, W. Chiral Pathways and Periodic Decay in cis-Azobenzene Photodynamics. Journal of Physical Chemistry Letters 2011, 2, 1506–1509.
2009
Zeitschriftenartikel
Marawske, S.; Dörr, D.; Schmitz, D.; Koslowski, A.; Lu, Y.; Ritter, H.; Thiel, W.; Seidel, C. A. M.; Kühnemuth, R. Fluorophores as Optical Sensors for Local Forces. ChemPhysChem 2009, 10, 2041–2048.
2007
Zeitschriftenartikel
Keal, T. W.; Koslowski, A.; Thiel, W. Comparison of algorithms for conical intersection optimisation using semiempirical methods. Theoretical Chemistry Accounts 2007, 118, 837–844.
2005
Zeitschriftenartikel
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 2005, 109, 3606–3615.
Zeitschriftenartikel
Patchkovskii, S.; Koslowski, A.; Thiel, W. Generic implementation of semi-analytical CI gradients for NDDO-type methods. Theoretical Chemistry Accounts 2005, 114, 84–89.
Zeitschriftenartikel
Wanko, M.; Hoffmann, M.; Strodet, P.; Koslowski, A.; Thiel, W.; Neese, F.; Frauenheim, T.; Elstner, M. Calculating absorption shifts for retinal proteins: Computational challenges. Journal of Physical Chemistry B 2005, 109, 3606–3615.
2003
Zeitschriftenartikel
Koslowski, A.; Beck, M. E.; 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 2003, 24, 714–726.

Buchkapitel (1)

2016
Buchkapitel
Wu, X.; Koslowski, A.; Thiel, W. Semiempirical Quantum Chemistry. In Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics; Walker, R. C., Goetz, A. W., Hrsg.; Walker, R. C., Goetz, A. W., Hrsg.; John Wiley & Sons: Chichester, 2016; S 239–257.
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