Publikationen von Axel Koslowski

Lechner, M. H.; Papadopoulos, A.; Sivalingam, K.; Auer, A. A.; Koslowski, A.; Becker, U.; Wennmohs, F.; Neese, F.: Code generation in ORCA: progress, efficiency and tight integration. Physical Chemistry Chemical Physics 26 (21), S. 15205 - 15220 (2024)

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 40 (4), S. 638 - 649 (2019)

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 (24), 244108 (2018)

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 12 (9), S. 4400 - 4422 (2016)

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 7 (6), S. 3879 - 3891 (2016)

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 12 (3), S. 1097 - 1120 (2016)

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 12 (3), S. 1082 - 1096 (2016)

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 (1), S. 152 - 157 (2014)

Gámez, J. A.; Koslowski, A.; Thiel, W.: Enhanced E → Z photoisomerisation in 2-aminoazobenzene. RSC Advances 4 (4), S. 1886 - 1889 (2014)

Gámez, J. A.; Weingart, O.; Koslowski, A.; Thiel, W.: Periodic decay in the photoisomerisation of p-aminoazobenzene. Physical Chemistry Chemical Physics 15 (28), S. 11814 - 11821 (2013)

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 8 (7), S. 2352 - 2358 (2012)

Schönborn, J. B.; Koslowski, A.; Thiel, W.; Hartke, B.: Photochemical Dynamics of E-iPr-Furylfulgide. Physical Chemistry Chemical Physics 14 (35), S. 12193 - 12201 (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 (7), S. 2272 - 2281 (2012)

Weingart, O.; Lan, Z. G.; Koslowski, A.; Thiel, W.: Chiral Pathways and Periodic Decay in cis-Azobenzene Photodynamics. Journal of Physical Chemistry Letters 2, S. 1506 - 1509 (2011)

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 10, S. 2041 - 2048 (2009)

Keal, T. W.; Koslowski, A.; Thiel, W.: Comparison of algorithms for conical intersection optimisation using semiempirical methods. Theoretical Chemistry Accounts 118, S. 837 - 844 (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 (8), S. 3606 - 3615 (2005)

Patchkovskii, S.; Koslowski, A.; Thiel, W.: Generic implementation of semi-analytical CI gradients for NDDO-type methods. Theoretical Chemistry Accounts 114 (1-3), S. 84 - 89 (2005)

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 109 (8), S. 3606 - 3615 (2005)

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 24 (6), S. 714 - 726 (2003)