Publications of Axel Koslowski

Journal Article (19)

2019
Journal Article
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
Journal Article
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
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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
Journal Article
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.
Journal Article
Gámez, J. A.; Koslowski, A.; Thiel, W. Enhanced E → Z Photoisomerisation in 2-Aminoazobenzene. RSC Advances 2014, 4, 1886–1889.
2013
Journal Article
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
Journal Article
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.
Journal Article
Schönborn, J. B.; Koslowski, A.; Thiel, W.; Hartke, B. Photochemical Dynamics of E-IPr-Furylfulgide. Physical Chemistry Chemical Physics 2012, 14, 12193–12201.
Journal Article
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
Journal Article
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
Journal Article
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
Journal Article
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
Journal Article
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.
Journal Article
Patchkovskii, S.; Koslowski, A.; Thiel, W. Generic Implementation of Semi-Analytical CI Gradients for NDDO-Type Methods. Theoretical Chemistry Accounts 2005, 114, 84–89.
Journal Article
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
Journal Article
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.

Book Chapter (1)

2016
Book Chapter
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., Series Eds.; John Wiley & Sons: Chichester, 2016; pp 239–257.
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