Publications of 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 2024, 26, 15205–15220.

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.

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, 244108.

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.

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.

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.

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.

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.

Gámez, J. A.; Koslowski, A.; Thiel, W. Enhanced E → Z Photoisomerisation in 2-Aminoazobenzene. RSC Advances 2014, 4, 1886–1889.

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.

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.

Schönborn, J. B.; Koslowski, A.; Thiel, W.; Hartke, B. Photochemical Dynamics of E-IPr-Furylfulgide. Physical Chemistry Chemical Physics 2012, 14, 12193–12201.

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.

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.

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.

Keal, T. W.; Koslowski, A.; Thiel, W. Comparison of Algorithms for Conical Intersection Optimisation Using Semiempirical Methods. Theoretical Chemistry Accounts 2007, 118, 837–844.

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.

Patchkovskii, S.; Koslowski, A.; Thiel, W. Generic Implementation of Semi-Analytical CI Gradients for NDDO-Type Methods. Theoretical Chemistry Accounts 2005, 114, 84–89.

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.

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.